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CHEBI:85553 - 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−)

ChEBI IDCHEBI:85553
ChEBI Name9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−)
Stars
ASCII Name9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)
DefinitionA steroid acid anion that is the conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-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)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C22H30O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h8-9,12-13,16-18,26H,4-7,10-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyHBUZRBRDIKABSC-MPITXTFFSA-M
ChEBI Ontology
Outgoing Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85553) is a steroid acid anion (CHEBI:50160)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85553) is conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid (CHEBI:85912)
Incoming Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid (CHEBI:85912) is conjugate acid of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85553)
UniProt Name  Source
9α-hydroxy-3-oxochola-1,4-dien-22-oateUniProt
Citations