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CHEBI:83797 - 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate

ChEBI IDCHEBI:83797
ChEBI Name3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate
Stars
DefinitionA steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified25 July 2017
Submitternhn
DownloadsMolfile
FormulaC22H29O4
Net Charge-1
Average Mass357.470
Monoisotopic Mass357.20713
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C(=O)[O-])[C@@]1(C)CCC(=O)[C@@]2([H])CCc1cc(O)ccc1C
InChIInChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1
InChIKeyHPKHSOHEPOWJGC-DQUFGQPPSA-M
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate (CHEBI:83797) is a 7-oxo monocarboxylic acid anion (CHEBI:35984)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate (CHEBI:83797) is a steroid acid anion (CHEBI:50160)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate (CHEBI:83797) is conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796)
Incoming Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796) is conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate (CHEBI:83797)
IUPAC Name 
(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoate
Synonym  Source
HSBNC(1−)SUBMITTER
UniProt Name  Source
3-hydroxy-9-oxo-9,10-seco-chola-1,3,5-trien-22-oateUniProt
Citations