CHEBI:140233 - 4'-O-demethylsordarin(1−)

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ChEBI Name 4'-O-demethylsordarin(1−)
ChEBI ID CHEBI:140233
ChEBI ASCII Name 4'-O-demethylsordarin(1-)
Definition A 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C26H37O8
Net Charge -1
Average Mass 477.568
Monoisotopic Mass 477.24939
InChI InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/p-1/t13-,14-,15+,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChIKey YTWDSZAPPKUSFS-OIAXQXJYSA-M
SMILES [C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O
ChEBI Ontology
Outgoing 4'-O-demethylsordarin(1−) (CHEBI:140233) is a 3-oxo monocarboxylic acid anion (CHEBI:35973)
4'-O-demethylsordarin(1−) (CHEBI:140233) is conjugate base of 4'-O-demethylsordarin (CHEBI:140297)
Incoming 4'-O-demethylsordarin (CHEBI:140297) is conjugate acid of 4'-O-demethylsordarin(1−) (CHEBI:140233)
IUPAC Name
(1R,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-β-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
Synonym Source
4'-O-demethylsordarin UniProt
Manual Xref Database
CPD-20459 MetaCyc
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Citation Waiting for Citations Type Source
27072286 PubMed citation SUBMITTER
Last Modified
01 March 2018