3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-) (CHEBI:85551)

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CHEBI:85551 - 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−)

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ChEBI ID	CHEBI:85551
ChEBI Name	3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−)
Stars
ASCII Name	3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-)
Definition	A steroid acid anion that is the conjugate base of 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 Modified	25 July 2017
Submitter	nhn
Downloads	Molfile

Formula	C22H29O3
Net Charge	-1
Average Mass	341.471
Monoisotopic Mass	341.21222
SMILES	[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)C(=O)[O-]
InChI	InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1
InChIKey	OZESBBVMFLIODA-WAMTXRNCSA-M

ChEBI Ontology

Outgoing Relation(s)
	3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85551) is a steroid acid anion (CHEBI:50160)
	3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85551) is conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid (CHEBI:85911)
Incoming Relation(s)
	3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid (CHEBI:85911) is conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1−) (CHEBI:85551)

UniProt Name	Source
3-oxochola-1,4-dien-22-oate	UniProt

Manual Xrefs	Databases
CPD-13738	MetaCyc

Citations