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

ChEBI IDCHEBI:140233
ChEBI Name4'-O-demethylsordarin(1−)
Stars
ASCII Name4'-O-demethylsordarin(1-)
DefinitionA 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.
Last Modified1 March 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC26H37O8
Net Charge-1
Average Mass477.574
Monoisotopic Mass477.24939
SMILES[H][C@@]1(OC[C@@]23C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]4(C=O)C[C@]2([H])C=C(C(C)C)[C@]43C(=O)[O-])O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=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
InChIKeyYTWDSZAPPKUSFS-OIAXQXJYSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
UniProt Name  Source
4'-O-demethylsordarinUniProt
Manual XrefsDatabases
CPD-20459MetaCyc
Citations