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12-Epideoxycholic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM1374

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

formula

C₂₄H₄₀O₄

charge

mass

392.29266

reference

chebi:81242

InChIKey

KXGVEGMKQFWNSR-MFSKYVBHSA-N

InChI

InChI=1S/C24H40O4/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/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](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:81242 chebi:81242 kegg.compound:C17646 keggC:C17646	12-Epideoxycholic acid 12-Epideoxycholate
seed.compound:cpd17762 seedM:cpd17762	12-Epideoxycholate 12-Epideoxycholic acid
metacyc.compound:CPD-24303 metacycM:CPD-24303	12-epideoxycholate 12-epideoxycholic acid 3alpha,12alpha-dihydroxy-5beta-cholanate
hmdb:HMDB0000411	3a,12b-Dihydroxy-5b-cholanoic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16R)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 12-Epi-deoxy-cholate 12-Epi-deoxy-cholic acid 12-Epi-deoxycholate 12-Epi-deoxycholic acid 12-Epideoxycholate 12-Epideoxycholic acid 12-epideoxycholate 3a,12b-Dihydroxy-5b-cholan-24-Oate 3a,12b-Dihydroxy-5b-cholan-24-Oic acid 3a,12b-Dihydroxy-5b-cholanate 3a,12b-Dihydroxy-5b-cholanic acid 3a,12b-Dihydroxy-5b-cholanoate 3a,12b-Dihydroxycholanoate 3a,12b-Dihydroxycholanoic acid
lipidmaps:LMST04010041 lipidmapsM:LMST04010041	Lagodeoxycholic acid 3alpha,12beta-Dihydroxy-5beta-cholan-24-oic Acid O4 ST 24:1
hmdb:HMDB00411 keggC:M_C17646 seedM:M_cpd17762	secondary/obsolete/fantasy identifier