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CHEBI:83796 - 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid

ChEBI IDCHEBI:83796
ChEBI Name3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid
Stars
DefinitionAn oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3.
Last Modified9 December 2024
Submitternhn
DownloadsMolfile
FormulaC22H30O4
Net Charge0
Average Mass358.478
Monoisotopic Mass358.21441
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)/t14-,17-,18+,19-,22+/m0/s1
InChIKeyHPKHSOHEPOWJGC-DQUFGQPPSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796) is a 7-oxo monocarboxylic acid (CHEBI:35983)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796) is a carbobicyclic compound (CHEBI:36785)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796) is a oxo seco-steroid (CHEBI:47836)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796) is a phenols (CHEBI:33853)
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)
Incoming Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618) has functional parent 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796)
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)
IUPAC Name 
(2S)-2-{(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxooctahydro-1H-inden-1-yl}propanoic acid
Synonyms  Source
HSBNCSUBMITTER
3-hydroxy-9-oxo-9,10-seco-23,24-dinor-1,3,5(10)-cholatrienoic acidChEBI
Citations