From 518a4bb213ca1c0b1463361208011bb16f4b98c3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 3 Feb 2025 17:57:37 +0100 Subject: [PATCH] Change PubChem SID to CID and fix compound info --- RIKEN/MSBNK-RIKEN-PR020005.txt | 17 ++++++++--------- RIKEN/MSBNK-RIKEN-PR020025.txt | 12 ++++++------ RIKEN/MSBNK-RIKEN-PR020092.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020093.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020094.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020095.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020099.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020100.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020101.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020102.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020103.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020104.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020105.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020107.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020108.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020109.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020110.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020111.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020120.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020121.txt | 6 +++--- RIKEN/MSBNK-RIKEN-PR020129.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020130.txt | 12 ++++++------ RIKEN/MSBNK-RIKEN-PR020131.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020133.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020134.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020135.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020136.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020137.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020138.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020139.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020140.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020141.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020142.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020143.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020144.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020145.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020146.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020147.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020148.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020149.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020150.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020151.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020152.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020153.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020154.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020155.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020156.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020157.txt | 2 +- RIKEN/MSBNK-RIKEN-PR020161.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020162.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020163.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020164.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020165.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020166.txt | 4 ++-- RIKEN/MSBNK-RIKEN-PR020171.txt | 12 ++++++------ RIKEN/MSBNK-RIKEN-PR020172.txt | 12 ++++++------ RIKEN/MSBNK-RIKEN-PR040062.txt | 13 +++++++------ 57 files changed, 110 insertions(+), 110 deletions(-) diff --git a/RIKEN/MSBNK-RIKEN-PR020005.txt b/RIKEN/MSBNK-RIKEN-PR020005.txt index 55f7fa11aa2..47b4f177488 100644 --- a/RIKEN/MSBNK-RIKEN-PR020005.txt +++ b/RIKEN/MSBNK-RIKEN-PR020005.txt @@ -4,21 +4,20 @@ DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06) AUTHORS: Tohge T, Plant Science Center, RIKEN. LICENSE: CC BY-SA CH$NAME: 2-propenyl glucosinolate -CH$NAME: Sinigrin -CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane +CH$NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate CH$NAME: sinigrin -CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane +CH$NAME: (1Z)-N-(Sulfooxy)but-3-enimidoyl 1-thio-β-D-glucopyranoside CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H17NO9S2 CH$EXACT_MASS: 359.03447 -CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 -CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 -CH$LINK: CAS 3952-98-5 534-69-0 -CH$LINK: CHEBI CHEBI:9162 +CH$SMILES: C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O +CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1 +CH$LINK: CAS 534-69-0 +CH$LINK: CHEBI CHEBI:79317 CH$LINK: KEGG C08427 CH$LINK: NIKKAJI J9.587G -CH$LINK: PUBCHEM SID:10622 CID:656569 -CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N +CH$LINK: PUBCHEM CID:5486549 +CH$LINK: INCHIKEY PHZOWSSBXJXFOR-GLVDENFASA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR020025.txt b/RIKEN/MSBNK-RIKEN-PR020025.txt index 474ce47a3d0..e2b84c8db44 100644 --- a/RIKEN/MSBNK-RIKEN-PR020025.txt +++ b/RIKEN/MSBNK-RIKEN-PR020025.txt @@ -4,19 +4,19 @@ DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06) AUTHORS: Tohge T, Plant Science Center, RIKEN. LICENSE: CC BY-SA CH$NAME: 4-Methylthiobutyl glucosinolate -CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane +CH$NAME: (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-(4-methylsulfanylbutyl)-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane CH$NAME: Glucoerucin CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H23NO9S3 CH$EXACT_MASS: 421.05349 -CH$SMILES: CSCCCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 -CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8- +CH$SMILES: CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O +CH$IUPAC: InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 CH$LINK: CAS 21973-56-8 -CH$LINK: CHEBI CHEBI:5404 +CH$LINK: CHEBI CHEBI:79325 CH$LINK: KEGG C08409 CH$LINK: NIKKAJI J225.496D -CH$LINK: PUBCHEM SID:10605 CID:656538 -CH$LINK: INCHIKEY GKUMMDFLKGFCKH-JYRVWZFOSA-N +CH$LINK: PUBCHEM CID:6537200 +CH$LINK: INCHIKEY GKUMMDFLKGFCKH-AHMUMSBHSA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS diff --git a/RIKEN/MSBNK-RIKEN-PR020092.txt b/RIKEN/MSBNK-RIKEN-PR020092.txt index 8de333d6961..d5be42d7c8e 100644 --- a/RIKEN/MSBNK-RIKEN-PR020092.txt +++ b/RIKEN/MSBNK-RIKEN-PR020092.txt @@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O5 CH$EXACT_MASS: 351.15427 -CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 6025-53-2 CH$LINK: NIKKAJI J120.777F -CH$LINK: PUBCHEM SID:739131 CID:6440982 +CH$LINK: PUBCHEM CID:6440982 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020093.txt b/RIKEN/MSBNK-RIKEN-PR020093.txt index 2119bb364e3..d454007da16 100644 --- a/RIKEN/MSBNK-RIKEN-PR020093.txt +++ b/RIKEN/MSBNK-RIKEN-PR020093.txt @@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O5 CH$EXACT_MASS: 351.15427 -CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 6025-53-2 CH$LINK: NIKKAJI J120.777F -CH$LINK: PUBCHEM SID:739131 CID:6440982 +CH$LINK: PUBCHEM CID:6440982 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020094.txt b/RIKEN/MSBNK-RIKEN-PR020094.txt index 13f9df2bf02..8e07b71a70f 100644 --- a/RIKEN/MSBNK-RIKEN-PR020094.txt +++ b/RIKEN/MSBNK-RIKEN-PR020094.txt @@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O5 CH$EXACT_MASS: 351.15427 -CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 6025-53-2 CH$LINK: NIKKAJI J120.777F -CH$LINK: PUBCHEM SID:739131 CID:6440982 +CH$LINK: PUBCHEM CID:6440982 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020095.txt b/RIKEN/MSBNK-RIKEN-PR020095.txt index fd2d5737b76..2c349a700c6 100644 --- a/RIKEN/MSBNK-RIKEN-PR020095.txt +++ b/RIKEN/MSBNK-RIKEN-PR020095.txt @@ -10,11 +10,11 @@ CH$NAME: N-(4-Hydroxy-3-methyl-2-butenyl)adenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O5 CH$EXACT_MASS: 351.15427 -CH$SMILES: OCC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO CH$IUPAC: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 6025-53-2 CH$LINK: NIKKAJI J120.777F -CH$LINK: PUBCHEM SID:739131 CID:6440982 +CH$LINK: PUBCHEM CID:6440982 CH$LINK: INCHIKEY GOSWTRUMMSCNCW-HNNGNKQASA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020099.txt b/RIKEN/MSBNK-RIKEN-PR020099.txt index edb02d68c8f..bc2cd9778cc 100644 --- a/RIKEN/MSBNK-RIKEN-PR020099.txt +++ b/RIKEN/MSBNK-RIKEN-PR020099.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9 CH$LINK: CHEBI CHEBI:17874 CH$LINK: KEGG C02029 CH$LINK: NIKKAJI J20.658J -CH$LINK: PUBCHEM SID:5123 CID:439631 +CH$LINK: PUBCHEM CID:439631 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90933510 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020100.txt b/RIKEN/MSBNK-RIKEN-PR020100.txt index 7100f7d6ea8..87a990e7c9f 100644 --- a/RIKEN/MSBNK-RIKEN-PR020100.txt +++ b/RIKEN/MSBNK-RIKEN-PR020100.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9 CH$LINK: CHEBI CHEBI:17874 CH$LINK: KEGG C02029 CH$LINK: NIKKAJI J20.658J -CH$LINK: PUBCHEM SID:5123 CID:439631 +CH$LINK: PUBCHEM CID:439631 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90933510 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020101.txt b/RIKEN/MSBNK-RIKEN-PR020101.txt index 79b08153dfe..a4ecd804b3f 100644 --- a/RIKEN/MSBNK-RIKEN-PR020101.txt +++ b/RIKEN/MSBNK-RIKEN-PR020101.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 23599-75-9 CH$LINK: CHEBI CHEBI:17874 CH$LINK: KEGG C02029 CH$LINK: NIKKAJI J20.658J -CH$LINK: PUBCHEM SID:5123 CID:439631 +CH$LINK: PUBCHEM CID:439631 CH$LINK: INCHIKEY XXFACTAYGKKOQB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID90933510 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020102.txt b/RIKEN/MSBNK-RIKEN-PR020102.txt index ff577e7f40f..9c0de338462 100644 --- a/RIKEN/MSBNK-RIKEN-PR020102.txt +++ b/RIKEN/MSBNK-RIKEN-PR020102.txt @@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)- CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H23N5O5 CH$EXACT_MASS: 353.16992 -CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 CH$LINK: CAS 22663-55-4 CH$LINK: NIKKAJI J120.779B -CH$LINK: PUBCHEM SID:10323300 CID:533555 +CH$LINK: PUBCHEM CID:10522005 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N CH$LINK: COMPTOX DTXSID50441247 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020103.txt b/RIKEN/MSBNK-RIKEN-PR020103.txt index 2d444f05537..bc95d3a9897 100644 --- a/RIKEN/MSBNK-RIKEN-PR020103.txt +++ b/RIKEN/MSBNK-RIKEN-PR020103.txt @@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)- CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H23N5O5 CH$EXACT_MASS: 353.16992 -CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 CH$LINK: CAS 22663-55-4 CH$LINK: NIKKAJI J120.779B -CH$LINK: PUBCHEM SID:10323300 CID:533555 +CH$LINK: PUBCHEM CID:10522005 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N CH$LINK: COMPTOX DTXSID50441247 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020104.txt b/RIKEN/MSBNK-RIKEN-PR020104.txt index 69f297fdd1b..0a50e0087c5 100644 --- a/RIKEN/MSBNK-RIKEN-PR020104.txt +++ b/RIKEN/MSBNK-RIKEN-PR020104.txt @@ -9,11 +9,11 @@ CH$NAME: Adenosine, N-(4-hydroxy-3-methylbutyl)- CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H23N5O5 CH$EXACT_MASS: 353.16992 -CH$SMILES: OCC(C)CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CO CH$IUPAC: InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 CH$LINK: CAS 22663-55-4 CH$LINK: NIKKAJI J120.779B -CH$LINK: PUBCHEM SID:10323300 CID:533555 +CH$LINK: PUBCHEM CID:10522005 CH$LINK: INCHIKEY DBVVQDGIJAUEAZ-YXYADJKSSA-N CH$LINK: COMPTOX DTXSID50441247 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020105.txt b/RIKEN/MSBNK-RIKEN-PR020105.txt index a3ccf592e54..8534834147e 100644 --- a/RIKEN/MSBNK-RIKEN-PR020105.txt +++ b/RIKEN/MSBNK-RIKEN-PR020105.txt @@ -17,7 +17,7 @@ CH$LINK: CAS 2365-40-4 CH$LINK: CHEBI CHEBI:17660 CH$LINK: KEGG C04083 CH$LINK: NIKKAJI J120.788A -CH$LINK: PUBCHEM SID:6776 CID:92180 +CH$LINK: PUBCHEM CID:92180 CH$LINK: INCHIKEY DIMSEFDETYWFFK-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020107.txt b/RIKEN/MSBNK-RIKEN-PR020107.txt index 465da0c51c4..dbdcca5b245 100644 --- a/RIKEN/MSBNK-RIKEN-PR020107.txt +++ b/RIKEN/MSBNK-RIKEN-PR020107.txt @@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O4 CH$EXACT_MASS: 335.15935 -CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 7724-76-7 CH$LINK: NIKKAJI J8.966D -CH$LINK: PUBCHEM SID:166919 CID:24405 +CH$LINK: PUBCHEM CID:24405 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N CH$LINK: COMPTOX DTXSID1057828 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020108.txt b/RIKEN/MSBNK-RIKEN-PR020108.txt index 383a1135320..095727ffc11 100644 --- a/RIKEN/MSBNK-RIKEN-PR020108.txt +++ b/RIKEN/MSBNK-RIKEN-PR020108.txt @@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O4 CH$EXACT_MASS: 335.15935 -CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 7724-76-7 CH$LINK: NIKKAJI J8.966D -CH$LINK: PUBCHEM SID:166919 CID:24405 +CH$LINK: PUBCHEM CID:24405 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N CH$LINK: COMPTOX DTXSID1057828 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020109.txt b/RIKEN/MSBNK-RIKEN-PR020109.txt index 8a6056ea876..9dfe86a2a51 100644 --- a/RIKEN/MSBNK-RIKEN-PR020109.txt +++ b/RIKEN/MSBNK-RIKEN-PR020109.txt @@ -12,11 +12,11 @@ CH$NAME: N6-Isopentenyladenosine CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H21N5O4 CH$EXACT_MASS: 335.15935 -CH$SMILES: CC(C)=CCNc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(CO)1 +CH$SMILES: CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C CH$IUPAC: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 CH$LINK: CAS 7724-76-7 CH$LINK: NIKKAJI J8.966D -CH$LINK: PUBCHEM SID:166919 CID:24405 +CH$LINK: PUBCHEM CID:24405 CH$LINK: INCHIKEY USVMJSALORZVDV-SDBHATRESA-N CH$LINK: COMPTOX DTXSID1057828 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020110.txt b/RIKEN/MSBNK-RIKEN-PR020110.txt index fa2ddb6b0d3..e2f820603e9 100644 --- a/RIKEN/MSBNK-RIKEN-PR020110.txt +++ b/RIKEN/MSBNK-RIKEN-PR020110.txt @@ -10,10 +10,10 @@ CH$NAME: 2-Buten-1-ol, 4-((7-beta-D-glucopyranosyl-7H-purin-6-yl)amino)-2-methyl CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H23N5O6 CH$EXACT_MASS: 381.16483 -CH$SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 CH$LINK: CAS 38165-56-9 -CH$LINK: PUBCHEM SID:3886835 CID:6450275 +CH$LINK: PUBCHEM CID:6450275 CH$LINK: INCHIKEY HTDHRCLVWUEXIS-HNVSNYHQSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020111.txt b/RIKEN/MSBNK-RIKEN-PR020111.txt index 52d195b1303..4839ecd1f11 100644 --- a/RIKEN/MSBNK-RIKEN-PR020111.txt +++ b/RIKEN/MSBNK-RIKEN-PR020111.txt @@ -10,10 +10,10 @@ CH$NAME: 2-Buten-1-ol, 4-((7-beta-D-glucopyranosyl-7H-purin-6-yl)amino)-2-methyl CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H23N5O6 CH$EXACT_MASS: 381.16483 -CH$SMILES: OCC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1 +CH$SMILES: C/C(=C\CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO CH$IUPAC: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 CH$LINK: CAS 38165-56-9 -CH$LINK: PUBCHEM SID:3886835 CID:6450275 +CH$LINK: PUBCHEM CID:6450275 CH$LINK: INCHIKEY HTDHRCLVWUEXIS-HNVSNYHQSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020120.txt b/RIKEN/MSBNK-RIKEN-PR020120.txt index d73db366ffd..928be3a8933 100644 --- a/RIKEN/MSBNK-RIKEN-PR020120.txt +++ b/RIKEN/MSBNK-RIKEN-PR020120.txt @@ -10,7 +10,7 @@ CH$EXACT_MASS: 365.16992 CH$SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1 CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 CH$LINK: CAS 59384-58-6(Putative) -CH$LINK: PUBCHEM SID:456107 CID:330023 +CH$LINK: PUBCHEM CID:330023 CH$LINK: INCHIKEY ORUWKZNXHJIZKV-HDNYONAXSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020121.txt b/RIKEN/MSBNK-RIKEN-PR020121.txt index 09610213690..9fca0ab3f4a 100644 --- a/RIKEN/MSBNK-RIKEN-PR020121.txt +++ b/RIKEN/MSBNK-RIKEN-PR020121.txt @@ -7,10 +7,10 @@ CH$NAME: N6-Isopentenyladenine-7-glucoside CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H23N5O5 CH$EXACT_MASS: 365.16992 -CH$SMILES: CC(C)=CCNc(n3)c(c(nc3)2)n(cn2)C(O1)C(O)C(O)C(O)C(CO)1 +CH$SMILES: CC(=CCNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C CH$IUPAC: InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1 -CH$LINK: CAS 59384-58-6(Putative) -CH$LINK: PUBCHEM SID:456107 CID:330023 +CH$LINK: CAS 59384-58-6 +CH$LINK: PUBCHEM CID:11588660 CH$LINK: INCHIKEY ORUWKZNXHJIZKV-HDNYONAXSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020129.txt b/RIKEN/MSBNK-RIKEN-PR020129.txt index 77bcdfbba20..efbb033a167 100644 --- a/RIKEN/MSBNK-RIKEN-PR020129.txt +++ b/RIKEN/MSBNK-RIKEN-PR020129.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 246.10044 CH$SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18) CH$LINK: CAS 57105-39-2 -CH$LINK: PUBCHEM SID:841896 CID:644225 +CH$LINK: PUBCHEM CID:644225 CH$LINK: INCHIKEY FBDCJLXTUCMFLF-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020130.txt b/RIKEN/MSBNK-RIKEN-PR020130.txt index 03717196272..45066e71725 100644 --- a/RIKEN/MSBNK-RIKEN-PR020130.txt +++ b/RIKEN/MSBNK-RIKEN-PR020130.txt @@ -16,12 +16,12 @@ CH$NAME: 3-Indolylacetyl-L-aspartic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H14N2O5 CH$EXACT_MASS: 290.09027 -CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CC(=O)O)C(=O)O -CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) -CH$LINK: CAS 32449-99-3 -CH$LINK: PUBCHEM SID:824022 CID:446620 -CH$LINK: INCHIKEY VAFNMNRKDDAKRM-UHFFFAOYSA-N -CH$LINK: COMPTOX DTXSID60405294 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O +CH$IUPAC: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 +CH$LINK: CAS 2456-73-7 +CH$LINK: PUBCHEM SID:824022 +CH$LINK: INCHIKEY VAFNMNRKDDAKRM-NSHDSACASA-N +CH$LINK: COMPTOX DTXSID30179298 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR020131.txt b/RIKEN/MSBNK-RIKEN-PR020131.txt index 44c19bd9047..f8e44286b16 100644 --- a/RIKEN/MSBNK-RIKEN-PR020131.txt +++ b/RIKEN/MSBNK-RIKEN-PR020131.txt @@ -15,7 +15,7 @@ CH$EXACT_MASS: 288.14739 CH$SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21 CH$IUPAC: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21) CH$LINK: CAS 57105-45-0 -CH$LINK: PUBCHEM SID:841897 CID:644226 +CH$LINK: PUBCHEM CID:644226 CH$LINK: INCHIKEY WPTUQMUCTTVOFW-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020133.txt b/RIKEN/MSBNK-RIKEN-PR020133.txt index 46f6672a6df..82ef2de01d9 100644 --- a/RIKEN/MSBNK-RIKEN-PR020133.txt +++ b/RIKEN/MSBNK-RIKEN-PR020133.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 322.13174 CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32 CH$IUPAC: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24) CH$LINK: CAS 57105-50-7 -CH$LINK: PUBCHEM SID:841899 CID:644227 +CH$LINK: PUBCHEM CID:644227 CH$LINK: INCHIKEY BUGQHORRADGONS-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020134.txt b/RIKEN/MSBNK-RIKEN-PR020134.txt index be13bed6d4d..7ba27900500 100644 --- a/RIKEN/MSBNK-RIKEN-PR020134.txt +++ b/RIKEN/MSBNK-RIKEN-PR020134.txt @@ -14,7 +14,7 @@ CH$EXACT_MASS: 361.14264 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43 CH$IUPAC: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27) CH$LINK: CAS 57105-53-0 -CH$LINK: PUBCHEM SID:841900 CID:644228 +CH$LINK: PUBCHEM CID:644228 CH$LINK: INCHIKEY FOSPCYZZRVNHJS-UHFFFAOYSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020135.txt b/RIKEN/MSBNK-RIKEN-PR020135.txt index 9593b7b30f3..d855ad2dfd6 100644 --- a/RIKEN/MSBNK-RIKEN-PR020135.txt +++ b/RIKEN/MSBNK-RIKEN-PR020135.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2 CH$LINK: CAS 545-97-1 CH$LINK: CHEBI CHEBI:27717 CH$LINK: KEGG C00859 -CH$LINK: PUBCHEM SID:4116 CID:439329 +CH$LINK: PUBCHEM CID:439329 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020136.txt b/RIKEN/MSBNK-RIKEN-PR020136.txt index 09bc62297f7..0d10609f509 100644 --- a/RIKEN/MSBNK-RIKEN-PR020136.txt +++ b/RIKEN/MSBNK-RIKEN-PR020136.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2 CH$LINK: CAS 545-97-1 CH$LINK: CHEBI CHEBI:27717 CH$LINK: KEGG C00859 -CH$LINK: PUBCHEM SID:4116 CID:439329 +CH$LINK: PUBCHEM CID:439329 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020137.txt b/RIKEN/MSBNK-RIKEN-PR020137.txt index 6e264f26907..b69a3973d59 100644 --- a/RIKEN/MSBNK-RIKEN-PR020137.txt +++ b/RIKEN/MSBNK-RIKEN-PR020137.txt @@ -13,7 +13,7 @@ CH$IUPAC: InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(2 CH$LINK: CAS 545-97-1 CH$LINK: CHEBI CHEBI:27717 CH$LINK: KEGG C00859 -CH$LINK: PUBCHEM SID:4116 CID:439329 +CH$LINK: PUBCHEM CID:439329 CH$LINK: INCHIKEY JLJLRLWOEMWYQK-OBDJNFEBSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020138.txt b/RIKEN/MSBNK-RIKEN-PR020138.txt index 374ebde883f..a3983e6dc98 100644 --- a/RIKEN/MSBNK-RIKEN-PR020138.txt +++ b/RIKEN/MSBNK-RIKEN-PR020138.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5 CH$LINK: CHEBI CHEBI:28833 CH$LINK: KEGG C01699 CH$LINK: NIKKAJI J8.602I -CH$LINK: PUBCHEM SID:4839 CID:439551 +CH$LINK: PUBCHEM CID:439551 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N CH$LINK: COMPTOX DTXSID0020656 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020139.txt b/RIKEN/MSBNK-RIKEN-PR020139.txt index fd1767db169..e69a6a600c9 100644 --- a/RIKEN/MSBNK-RIKEN-PR020139.txt +++ b/RIKEN/MSBNK-RIKEN-PR020139.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5 CH$LINK: CHEBI CHEBI:28833 CH$LINK: KEGG C01699 CH$LINK: NIKKAJI J8.602I -CH$LINK: PUBCHEM SID:4839 CID:439551 +CH$LINK: PUBCHEM CID:439551 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N CH$LINK: COMPTOX DTXSID0020656 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020140.txt b/RIKEN/MSBNK-RIKEN-PR020140.txt index 58c96701a2a..885479fe984 100644 --- a/RIKEN/MSBNK-RIKEN-PR020140.txt +++ b/RIKEN/MSBNK-RIKEN-PR020140.txt @@ -15,7 +15,7 @@ CH$LINK: CAS 77-06-5 CH$LINK: CHEBI CHEBI:28833 CH$LINK: KEGG C01699 CH$LINK: NIKKAJI J8.602I -CH$LINK: PUBCHEM SID:4839 CID:439551 +CH$LINK: PUBCHEM CID:439551 CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N CH$LINK: COMPTOX DTXSID0020656 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020141.txt b/RIKEN/MSBNK-RIKEN-PR020141.txt index 3e377953d60..1fb8cdcdb91 100644 --- a/RIKEN/MSBNK-RIKEN-PR020141.txt +++ b/RIKEN/MSBNK-RIKEN-PR020141.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:32902 CH$LINK: CHEMPDB GA4 CH$LINK: KEGG C11864 CH$LINK: NIKKAJI J4.736H -CH$LINK: PUBCHEM SID:14026 CID:443460 +CH$LINK: PUBCHEM CID:92109 CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N CH$LINK: COMPTOX DTXSID20896861 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020142.txt b/RIKEN/MSBNK-RIKEN-PR020142.txt index 33d1e88f08d..a81bb7c8fa6 100644 --- a/RIKEN/MSBNK-RIKEN-PR020142.txt +++ b/RIKEN/MSBNK-RIKEN-PR020142.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:32902 CH$LINK: CHEMPDB GA4 CH$LINK: KEGG C11864 CH$LINK: NIKKAJI J4.736H -CH$LINK: PUBCHEM SID:14026 CID:443460 +CH$LINK: PUBCHEM CID:92109 CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N CH$LINK: COMPTOX DTXSID20896861 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020143.txt b/RIKEN/MSBNK-RIKEN-PR020143.txt index a952de68f3c..669f9284d65 100644 --- a/RIKEN/MSBNK-RIKEN-PR020143.txt +++ b/RIKEN/MSBNK-RIKEN-PR020143.txt @@ -14,7 +14,7 @@ CH$LINK: CHEBI CHEBI:32902 CH$LINK: CHEMPDB GA4 CH$LINK: KEGG C11864 CH$LINK: NIKKAJI J4.736H -CH$LINK: PUBCHEM SID:14026 CID:443460 +CH$LINK: PUBCHEM CID:92109 CH$LINK: INCHIKEY RSQSQJNRHICNNH-NFMPGMCNSA-N CH$LINK: COMPTOX DTXSID20896861 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020144.txt b/RIKEN/MSBNK-RIKEN-PR020144.txt index 4fbaf78b615..d6c07af8c37 100644 --- a/RIKEN/MSBNK-RIKEN-PR020144.txt +++ b/RIKEN/MSBNK-RIKEN-PR020144.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 561-56-8 CH$LINK: CHEBI CHEBI:29598 CH$LINK: KEGG C11871 CH$LINK: NIKKAJI J4.739B -CH$LINK: PUBCHEM SID:14033 CID:443464 +CH$LINK: PUBCHEM CID:443464 CH$LINK: INCHIKEY ZOWHLBOPCIHIHW-KQBHUUJHSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020145.txt b/RIKEN/MSBNK-RIKEN-PR020145.txt index b74cc23c695..0bb501b05cf 100644 --- a/RIKEN/MSBNK-RIKEN-PR020145.txt +++ b/RIKEN/MSBNK-RIKEN-PR020145.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 561-56-8 CH$LINK: CHEBI CHEBI:29598 CH$LINK: KEGG C11871 CH$LINK: NIKKAJI J4.739B -CH$LINK: PUBCHEM SID:14033 CID:443464 +CH$LINK: PUBCHEM CID:443464 CH$LINK: INCHIKEY ZOWHLBOPCIHIHW-KQBHUUJHSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020146.txt b/RIKEN/MSBNK-RIKEN-PR020146.txt index a1f32efc192..e058e47950f 100644 --- a/RIKEN/MSBNK-RIKEN-PR020146.txt +++ b/RIKEN/MSBNK-RIKEN-PR020146.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 510-75-8 CH$LINK: CHEBI CHEBI:32903 CH$LINK: KEGG C11867 CH$LINK: NIKKAJI J4.737F -CH$LINK: PUBCHEM SID:14029 CID:443460 +CH$LINK: PUBCHEM CID:443460 CH$LINK: INCHIKEY SEEGHKWOBVVBTQ-NFMPGMCNSA-N CH$LINK: COMPTOX DTXSID60896860 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020147.txt b/RIKEN/MSBNK-RIKEN-PR020147.txt index 48482d79bd0..70b232f374f 100644 --- a/RIKEN/MSBNK-RIKEN-PR020147.txt +++ b/RIKEN/MSBNK-RIKEN-PR020147.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 510-75-8 CH$LINK: CHEBI CHEBI:32903 CH$LINK: KEGG C11867 CH$LINK: NIKKAJI J4.737F -CH$LINK: PUBCHEM SID:14029 CID:443460 +CH$LINK: PUBCHEM CID:443460 CH$LINK: INCHIKEY SEEGHKWOBVVBTQ-NFMPGMCNSA-N CH$LINK: COMPTOX DTXSID60896860 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass diff --git a/RIKEN/MSBNK-RIKEN-PR020148.txt b/RIKEN/MSBNK-RIKEN-PR020148.txt index 8f56c64334c..afd93f6d722 100644 --- a/RIKEN/MSBNK-RIKEN-PR020148.txt +++ b/RIKEN/MSBNK-RIKEN-PR020148.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CC(O)C(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C CH$IUPAC: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 CH$LINK: CHEBI CHEBI:28861 CH$LINK: KEGG C03579 -CH$LINK: PUBCHEM SID:6371 CID:440051 +CH$LINK: PUBCHEM CID:440051 CH$LINK: INCHIKEY WZRRJZYYGOOHRC-UQJCXHNCSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020149.txt b/RIKEN/MSBNK-RIKEN-PR020149.txt index 0d47909c21c..a78212614ce 100644 --- a/RIKEN/MSBNK-RIKEN-PR020149.txt +++ b/RIKEN/MSBNK-RIKEN-PR020149.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CC(O)C(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C CH$IUPAC: InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 CH$LINK: CHEBI CHEBI:28861 CH$LINK: KEGG C03579 -CH$LINK: PUBCHEM SID:6371 CID:440051 +CH$LINK: PUBCHEM CID:440051 CH$LINK: INCHIKEY WZRRJZYYGOOHRC-UQJCXHNCSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020150.txt b/RIKEN/MSBNK-RIKEN-PR020150.txt index 2209e2f80d6..34fba43f577 100644 --- a/RIKEN/MSBNK-RIKEN-PR020150.txt +++ b/RIKEN/MSBNK-RIKEN-PR020150.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 427-77-0 CH$LINK: CHEBI CHEBI:29605 CH$LINK: KEGG C11863 CH$LINK: NIKKAJI J4.735J -CH$LINK: PUBCHEM SID:14025 CID:443456 +CH$LINK: PUBCHEM CID:443456 CH$LINK: INCHIKEY MHVYWTXXZIFXDT-YGNOGLJPSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020151.txt b/RIKEN/MSBNK-RIKEN-PR020151.txt index a174f5f77e7..f2030fbad8e 100644 --- a/RIKEN/MSBNK-RIKEN-PR020151.txt +++ b/RIKEN/MSBNK-RIKEN-PR020151.txt @@ -13,7 +13,7 @@ CH$LINK: CAS 427-77-0 CH$LINK: CHEBI CHEBI:29605 CH$LINK: KEGG C11863 CH$LINK: NIKKAJI J4.735J -CH$LINK: PUBCHEM SID:14025 CID:443456 +CH$LINK: PUBCHEM CID:5281984 CH$LINK: INCHIKEY MHVYWTXXZIFXDT-YGNOGLJPSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020152.txt b/RIKEN/MSBNK-RIKEN-PR020152.txt index 22cefa40a22..a4f61626cd9 100644 --- a/RIKEN/MSBNK-RIKEN-PR020152.txt +++ b/RIKEN/MSBNK-RIKEN-PR020152.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C CH$IUPAC: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28731 CH$LINK: KEGG C02034 -CH$LINK: PUBCHEM SID:5127 CID:439634 +CH$LINK: PUBCHEM CID:5281984 CH$LINK: INCHIKEY VNCQCPQAMDQEBY-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020153.txt b/RIKEN/MSBNK-RIKEN-PR020153.txt index 3b7e083c5ed..97b8c85ea74 100644 --- a/RIKEN/MSBNK-RIKEN-PR020153.txt +++ b/RIKEN/MSBNK-RIKEN-PR020153.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C CH$IUPAC: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28731 CH$LINK: KEGG C02034 -CH$LINK: PUBCHEM SID:5127 CID:439634 +CH$LINK: PUBCHEM CID:5281984 CH$LINK: INCHIKEY VNCQCPQAMDQEBY-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020154.txt b/RIKEN/MSBNK-RIKEN-PR020154.txt index d69bc321f8a..a5a5f7d38ce 100644 --- a/RIKEN/MSBNK-RIKEN-PR020154.txt +++ b/RIKEN/MSBNK-RIKEN-PR020154.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C=O)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C CH$IUPAC: InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28731 CH$LINK: KEGG C02034 -CH$LINK: PUBCHEM SID:5127 CID:439634 +CH$LINK: PUBCHEM CID:5281984 CH$LINK: INCHIKEY VNCQCPQAMDQEBY-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020155.txt b/RIKEN/MSBNK-RIKEN-PR020155.txt index d6fe2273784..30817576250 100644 --- a/RIKEN/MSBNK-RIKEN-PR020155.txt +++ b/RIKEN/MSBNK-RIKEN-PR020155.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 CH$IUPAC: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CHEBI CHEBI:27742 CH$LINK: KEGG C02035 -CH$LINK: PUBCHEM SID:5128 CID:439635 +CH$LINK: PUBCHEM CID:439635 CH$LINK: INCHIKEY OXFPYCSNYOFUCH-KQBHUUJHSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020156.txt b/RIKEN/MSBNK-RIKEN-PR020156.txt index 90e2d73feff..c55dd40f8c7 100644 --- a/RIKEN/MSBNK-RIKEN-PR020156.txt +++ b/RIKEN/MSBNK-RIKEN-PR020156.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 CH$IUPAC: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CHEBI CHEBI:27742 CH$LINK: KEGG C02035 -CH$LINK: PUBCHEM SID:5128 CID:439635 +CH$LINK: PUBCHEM CID:439635 CH$LINK: INCHIKEY OXFPYCSNYOFUCH-KQBHUUJHSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020157.txt b/RIKEN/MSBNK-RIKEN-PR020157.txt index 195ec55d917..74e8e7c7b50 100644 --- a/RIKEN/MSBNK-RIKEN-PR020157.txt +++ b/RIKEN/MSBNK-RIKEN-PR020157.txt @@ -12,7 +12,7 @@ CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 CH$IUPAC: InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CHEBI CHEBI:27742 CH$LINK: KEGG C02035 -CH$LINK: PUBCHEM SID:5128 CID:439635 +CH$LINK: PUBCHEM CID:439635 CH$LINK: INCHIKEY OXFPYCSNYOFUCH-KQBHUUJHSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020161.txt b/RIKEN/MSBNK-RIKEN-PR020161.txt index 79aa698ded8..5d00fe8c846 100644 --- a/RIKEN/MSBNK-RIKEN-PR020161.txt +++ b/RIKEN/MSBNK-RIKEN-PR020161.txt @@ -7,11 +7,11 @@ CH$NAME: Gibberellin A29 CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H24O6 CH$EXACT_MASS: 348.15729 -CH$SMILES: OC(C4)CC(O5)(C([H])31)C([H])(C(C)4C(=O)5)C(C(O)=O)C(C2)(CC(O)(CC3)C(=C)2)1 +CH$SMILES: C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O CH$IUPAC: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CHEBI CHEBI:28040 CH$LINK: KEGG C06096 -CH$LINK: PUBCHEM SID:8362 CID:440916 +CH$LINK: PUBCHEM CID:14605548 CH$LINK: INCHIKEY BKBYHSYZKIAJDA-WWSAFQOPSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020162.txt b/RIKEN/MSBNK-RIKEN-PR020162.txt index 4cd72db3c16..709dd9344c6 100644 --- a/RIKEN/MSBNK-RIKEN-PR020162.txt +++ b/RIKEN/MSBNK-RIKEN-PR020162.txt @@ -7,11 +7,11 @@ CH$NAME: Gibberellin A29 CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H24O6 CH$EXACT_MASS: 348.15729 -CH$SMILES: OC(C4)CC(O5)(C([H])31)C([H])(C(C)4C(=O)5)C(C(O)=O)C(C2)(CC(O)(CC3)C(=C)2)1 +CH$SMILES: C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O CH$IUPAC: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 CH$LINK: CHEBI CHEBI:28040 CH$LINK: KEGG C06096 -CH$LINK: PUBCHEM SID:8362 CID:440916 +CH$LINK: PUBCHEM CID:14605548 CH$LINK: INCHIKEY BKBYHSYZKIAJDA-WWSAFQOPSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020163.txt b/RIKEN/MSBNK-RIKEN-PR020163.txt index fa789398238..e42636a3167 100644 --- a/RIKEN/MSBNK-RIKEN-PR020163.txt +++ b/RIKEN/MSBNK-RIKEN-PR020163.txt @@ -8,11 +8,11 @@ CH$NAME: Gibberellin 44 CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H26O5 CH$EXACT_MASS: 346.17802 -CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 +CH$SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28211 CH$LINK: KEGG C12308 -CH$LINK: PUBCHEM SID:582699 CID:443756 +CH$LINK: PUBCHEM CID:5460372 CH$LINK: INCHIKEY KSBJAONOPKRVRR-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020164.txt b/RIKEN/MSBNK-RIKEN-PR020164.txt index 6065a073cae..77fd87f0446 100644 --- a/RIKEN/MSBNK-RIKEN-PR020164.txt +++ b/RIKEN/MSBNK-RIKEN-PR020164.txt @@ -8,11 +8,11 @@ CH$NAME: Gibberellin 44 CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H26O5 CH$EXACT_MASS: 346.17802 -CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 +CH$SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28211 CH$LINK: KEGG C12308 -CH$LINK: PUBCHEM SID:582699 CID:443756 +CH$LINK: PUBCHEM CID:5460372 CH$LINK: INCHIKEY KSBJAONOPKRVRR-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020165.txt b/RIKEN/MSBNK-RIKEN-PR020165.txt index ccd577c3d5a..7bb9c4f1427 100644 --- a/RIKEN/MSBNK-RIKEN-PR020165.txt +++ b/RIKEN/MSBNK-RIKEN-PR020165.txt @@ -8,11 +8,11 @@ CH$NAME: Gibberellin 44 CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H26O5 CH$EXACT_MASS: 346.17802 -CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 +CH$SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28211 CH$LINK: KEGG C12308 -CH$LINK: PUBCHEM SID:582699 CID:443756 +CH$LINK: PUBCHEM CID:5460372 CH$LINK: INCHIKEY KSBJAONOPKRVRR-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020166.txt b/RIKEN/MSBNK-RIKEN-PR020166.txt index 434f957e311..4a02f01da24 100644 --- a/RIKEN/MSBNK-RIKEN-PR020166.txt +++ b/RIKEN/MSBNK-RIKEN-PR020166.txt @@ -8,11 +8,11 @@ CH$NAME: Gibberellin 44 CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H26O5 CH$EXACT_MASS: 346.17802 -CH$SMILES: OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1 +CH$SMILES: C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)COC2=O CH$IUPAC: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 CH$LINK: CHEBI CHEBI:28211 CH$LINK: KEGG C12308 -CH$LINK: PUBCHEM SID:582699 CID:443756 +CH$LINK: PUBCHEM CID:5460372 CH$LINK: INCHIKEY KSBJAONOPKRVRR-YTJHIPEWSA-N AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ diff --git a/RIKEN/MSBNK-RIKEN-PR020171.txt b/RIKEN/MSBNK-RIKEN-PR020171.txt index e14012e66e6..013a1589c74 100644 --- a/RIKEN/MSBNK-RIKEN-PR020171.txt +++ b/RIKEN/MSBNK-RIKEN-PR020171.txt @@ -8,12 +8,12 @@ CH$NAME: ABSCISIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.13616 -CH$SMILES: OC(=O)C=C(C)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1 -CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 -CH$LINK: CAS 21293-29-8 14375-45-2 -CH$LINK: PUBCHEM SID:11076165 CID:5375199 -CH$LINK: INCHIKEY JLIDBLDQVAYHNE-YKALOCIXSA-N -CH$LINK: COMPTOX DTXSID0036766 +CH$SMILES: CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C +CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- +CH$LINK: CAS 14375-45-2 +CH$LINK: PUBCHEM CID:5375199 +CH$LINK: INCHIKEY JLIDBLDQVAYHNE-LXGGSRJLSA-N +CH$LINK: COMPTOX DTXSID1030604 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR020172.txt b/RIKEN/MSBNK-RIKEN-PR020172.txt index 713760d2825..4d456040a13 100644 --- a/RIKEN/MSBNK-RIKEN-PR020172.txt +++ b/RIKEN/MSBNK-RIKEN-PR020172.txt @@ -8,12 +8,12 @@ CH$NAME: ABSCISIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H20O4 CH$EXACT_MASS: 264.13616 -CH$SMILES: OC(=O)C=C(C)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1 -CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 -CH$LINK: CAS 21293-29-8 14375-45-2 -CH$LINK: PUBCHEM SID:11076165 CID:5375199 -CH$LINK: INCHIKEY JLIDBLDQVAYHNE-YKALOCIXSA-N -CH$LINK: COMPTOX DTXSID0036766 +CH$SMILES: CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C +CH$IUPAC: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- +CH$LINK: CAS 14375-45-2 +CH$LINK: PUBCHEM CID:5375199 +CH$LINK: INCHIKEY JLIDBLDQVAYHNE-LXGGSRJLSA-N +CH$LINK: COMPTOX DTXSID1030604 AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/RIKEN/MSBNK-RIKEN-PR040062.txt b/RIKEN/MSBNK-RIKEN-PR040062.txt index 2ac7caebfdd..2923b2383b2 100644 --- a/RIKEN/MSBNK-RIKEN-PR040062.txt +++ b/RIKEN/MSBNK-RIKEN-PR040062.txt @@ -10,13 +10,14 @@ CH$NAME: [1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfan CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H17NO9S2 CH$EXACT_MASS: 359.03447 -CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1 -CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 -CH$LINK: CAS 3952-98-5 534-69-0 +CH$SMILES: C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O +CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1 +CH$LINK: CAS 534-69-0 +CH$LINK: CHEBI CHEBI:79317 CH$LINK: KEGG C08427 -CH$LINK: KNAPSACK C00001488 -CH$LINK: PUBCHEM CID:9573169 SID:10622 -CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N +CH$LINK: NIKKAJI J9.587G +CH$LINK: PUBCHEM CID:5486549 +CH$LINK: INCHIKEY PHZOWSSBXJXFOR-GLVDENFASA-N AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2