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9alpha-hydroxy-3-oxochol-4-en-22-oate

PropertiesImage
MNX_IDMNXM14614 Image of MNXM14614
referencechebi:85550
formulaC22H31O4
global charge-1
mol weight359.486
InChIKeyJHVIIDLZSOMCBJ-MPITXTFFSA-M
InChIInChI=1S/C22H32O4/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/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,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@@]3(O)CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C22H32O4/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/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1 Image of MNXM14614
SMILES (mnx)[CH3:1][C@@H:13]([C@H:16]1[CH2:6][CH2:7][C@H:17]2[C@@H:18]3[CH2:5][CH2:4][C:14]4=[CH:12][C:15](=[O:23])[CH2:8][CH2:9][C@:21]4([CH3:3])[C@@:22]3([OH:26])[CH2:11][CH2:10][C@:20]12[CH3:2])[C:19](=[O:24])[OH:25]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:85550
chebi:85550
JHVIIDLZSOMCBJ-MPITXTFFSA-M 		9alpha-hydroxy-3-oxochol-4-en-22-oate
9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate

metacyc.compound:CPD-13744
metacycM:CPD-13744
seed.compound:cpd24023
seedM:cpd24023
JHVIIDLZSOMCBJ-MPITXTFFSA-M 		3-one-9-hydroxy-23,24-bisnorchol-4-en-22-oate
3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oate
3-oxo-9-hydroxy-23,24-bisnorchol-4-en-22-oic acid
9-hydroxy-4-BNC

SLM:000399861
slm:000399861
JHVIIDLZSOMCBJ-MPITXTFFSA-M 		9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate

CHEBI:85910
chebi:85910
JHVIIDLZSOMCBJ-MPITXTFFSA-N 		9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid
9alpha-hydroxy-3-oxo-23,24-dinorchol-4-en-22-oic acid

seedM:M_cpd24023 		secondary/obsolete/fantasy identifier