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isodeoxycholic acid

MNXM162542 is deprecated and here replaced by MNXM730406
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM730406 Image of MNXM730406
referencechebi:81256
formulaC24H40O4
global charge0
mol weight392.58
InChIKeyZHCAAZIHTDCFJX-QLEQUTGBSA-N
InChIInChI=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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM730406
SMILES (mnx)[CH3:1][C@H:14]([CH2:7][CH2:10][C:21](=[O:27])[OH:28])[C@H:16]1[CH2:8][CH2:9][C@H:17]2[C@H:22]3[C@H:18]([CH2:13][C@H:20]([OH:26])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:11][CH2:5][CH2:4][CH2:6][C@H:15]1[CH2:12][C@H:19]3[OH:25]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:81256
chebi:81256
ZHCAAZIHTDCFJX-QLEQUTGBSA-N 		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
ZHCAAZIHTDCFJX-QLEQUTGBSA-N 		3-deoxy Cholic Acid
3-deoxyCA
7alpha,12alpha-Dihydroxy-5beta-cholan-24-oic Acid
Isodeoxycholic Acid
O4
ST 24:1

seed.compound:cpd17776
seedM:cpd17776
kegg.compound:C17661
keggC:C17661
ZHCAAZIHTDCFJX-QLEQUTGBSA-M
ZHCAAZIHTDCFJX-QLEQUTGBSA-N 		Isodeoxycholate
7alpha,12alpha-Dihydroxy-5beta-cholanic acid
7alpha,12alpha-Dihydroxycholanoic acid
Isodeoxycholic acid
hmdb:HMDB0002536
ZHCAAZIHTDCFJX-QLEQUTGBSA-N 		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