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

Properties

Image

Occurences in reactions

MNX_ID

MNXM14614

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

formula

C₂₂H₃₁O₄

charge

-1

mass

359.22278

reference

chebi:85550

InChIKey

JHVIIDLZSOMCBJ-MPITXTFFSA-M

InChI

InChI=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

SMILES

C[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@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:85550 chebi:85550	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	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	9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate
CHEBI:85910 chebi:85910	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