Search MNXref
 Feedback

3-oxochol-4-en-22-oate

PropertiesImage
MNX_IDMNXM14613 Image of MNXM14613
referencechebi:83777
formulaC22H31O3
global charge-1
mol weight343.487
InChIKeyQETBTXOVEBTJQH-WAMTXRNCSA-M
InChIInChI=1S/C22H32O3/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/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1
SMILESC[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C22H32O3/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/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1 Image of MNXM14613
SMILES (mnx)[CH3:1][C@@H:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH2:4][C:14]4=[CH:12][C:15](=[O:23])[CH2:8][CH2:10][C@:21]4([CH3:2])[C@H:19]3[CH2:9][CH2:11][C@:22]12[CH3:3])[C:20](=[O:24])[OH:25]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:83777
chebi:83777
QETBTXOVEBTJQH-WAMTXRNCSA-M 		3-oxochol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oate(1-)
4-BNC(1-)

seed.compound:cpd24017
seedM:cpd24017
QETBTXOVEBTJQH-WAMTXRNCSA-M 		3-one-23,24-bisnorchol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oic acid
4-BNC

SLM:000390069
slm:000390069
QETBTXOVEBTJQH-WAMTXRNCSA-M 		3-oxo-23,24-bisnor-4-cholenoate

metacyc.compound:CPD-13737
metacycM:CPD-13737
QETBTXOVEBTJQH-WAMTXRNCSA-M 		3-oxo-23,24-bisnorchol-4-en-22-oate
3-one-23,24-bisnorchol-4-en-22-oate
3-oxo-23,24-bisnorchol-4-en-22-oic acid
4-BNC

CHEBI:83776
chebi:83776
QETBTXOVEBTJQH-WAMTXRNCSA-N 		3-oxo-23,24-bisnorchol-4-en-22-oic acid
(20S)-3-oxopregn-4-ene-20-carboxylic acid
23,24-bisnorchola-1,4-dien-3-one-22-carboxylic acid
23,24-dinor-3-oxochol-4-en-22-oic acid
3-oxo-23,24-bisnor-chol-4-en-22-oic acid
3-oxo-4-pregnene-20beta-carboxylic acid
4-BNC

seedM:M_cpd24017 		secondary/obsolete/fantasy identifier