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isodeoxycholic acid

MNXM162542 is deprecated and here replaced by MNXM730406
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM730406

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

formula

C₂₄H₄₀O₄

charge

mass

392.29266

reference

chebi:81256

InChIKey

ZHCAAZIHTDCFJX-QLEQUTGBSA-N

InChI

InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:81256 chebi:81256	isodeoxycholic acid (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 3-Deoxycholic acid 7a,12a-Dihydroxy-5b-Cholan-24-oate 7a,12a-Dihydroxy-5b-Cholan-24-oic acid 7a,12a-Dihydroxy-5b-cholanic acid 7a,12a-Dihydroxy-5b-cholanoate 7a,12a-Dihydroxy-5b-cholanoic acid 7a,12a-Dihydroxycholanoate 7a,12a-Dihydroxycholanoic acid 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oate 7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid 7alpha,12alpha-Dihydroxy-5beta-cholanic acid 7alpha,12alpha-Dihydroxycholanoic acid Isodeoxycholic acid
lipidmaps:LMST04010049 lipidmapsM:LMST04010049	7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid O4 ST 24:1
seed.compound:cpd17776 seedM:cpd17776 kegg.compound:C17661 keggC:C17661	Isodeoxycholate 7alpha,12alpha-Dihydroxy-5beta-cholanic acid 7alpha,12alpha-Dihydroxycholanoic acid Isodeoxycholic acid
hmdb:HMDB0002536	Isodeoxycholic acid (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3-Deoxycholic acid 7a,12a-Dihydroxy-5b-cholan-24-Oate 7a,12a-Dihydroxy-5b-cholan-24-Oic acid 7a,12a-Dihydroxy-5b-cholanate 7a,12a-Dihydroxy-5b-cholanic acid 7a,12a-Dihydroxy-5b-cholanoate 7a,12a-Dihydroxy-5b-cholanoic acid 7a,12a-Dihydroxycholanoate 7a,12a-Dihydroxycholanoic acid 7alpha,12alpha-Dihydroxy-5beta-cholan-24-Oate 7alpha,12alpha-Dihydroxy-5beta-cholan-24-Oic acid 7alpha,12alpha-Dihydroxy-5beta-cholanate 7alpha,12alpha-Dihydroxy-5beta-cholanic acid 7alpha,12alpha-Dihydroxycholanoate 7alpha,12alpha-Dihydroxycholanoic acid 7alpha,12alpha-dihydroxy-5beta-cholanate 7alpha,12alpha-dihydroxy-5beta-cholanic acid 7alpha,12alpha-dihydroxycholanoate 7alpha,12alpha-dihydroxycholanoic acid Isodeoxycholate
hmdb:HMDB02536 keggC:M_C17661 seedM:M_cpd17776	secondary/obsolete/fantasy identifier