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12alpha-hydroxy-3-oxochola-4,6-dien-24-oate

Properties

Image

Occurences in reactions

MNX_ID

MNXM735910

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

formula

C₂₄H₃₃O₄

charge

-1

mass

385.23843

reference

chebi:58804

InChIKey

DJVAMCYXFUWMLS-QUPGBHKMSA-M

InChI

InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

SMILES

C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58804 chebi:58804 SLM:000485654 slm:000485654	12alpha-hydroxy-3-oxochola-4,6-dien-24-oate
metacyc.compound:CPD-7274 metacycM:CPD-7274	12-alpha-hydroxy-3 oxochola-4,6-dienoate 3-dehydro-Delta4,6-deoxycholate
lipidmaps:LMST04010245 lipidmapsM:LMST04010245	12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid O4 ST 24:4
sabiork.compound:23262 sabiorkM:23262 kegg.compound:C15569 keggC:C15569	12alpha-Hydroxy-3-oxochola-4,6-dienoate
seed.compound:cpd11235 seedM:cpd11235	12alpha-Hydroxy-3-oxochola-4,6-dienoate 12-alpha-hydroxy-3 oxochola-4,6-dienoate 3-dehydro-delta4,6-deoxycholate
CHEBI:49270 chebi:49270	12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid 12alpha-Hydroxy-3-oxochola-4,6-dienoate 12alpha-hydroxy-3-oxochola-4,6-dienoic acid
keggC:M_C15569 seedM:M_cpd11235	secondary/obsolete/fantasy identifier