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7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM24195 Image of MNXM24195
referencechebi:181124
formulaC24H38O5
global charge0
mol weight406.563
InChIKeyOEKUSRBIIZNLHZ-DXTOHYNYSA-N
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,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]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 Image of MNXM24195
SMILES (mnx)[CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C@H:20]([OH:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C:15](=[O:25])[CH2:10][C@@H:14]1[CH2:11][C@H:19]3[OH:26]
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:181124
chebi:181124
OEKUSRBIIZNLHZ-DXTOHYNYSA-N 		7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid
(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
hmdb:HMDB0304121
OEKUSRBIIZNLHZ-UHFFFAOYSA-M 		3-dehydrocholate
3-Dehydrocholic acid
4-{9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoate

CHEBI:217167
chebi:217167
OEKUSRBIIZNLHZ-QHLUWSNTSA-N 		7 alpha,12alpha-Dihydroxy-3-ketocholanic acid
(4R)-4-[(7R,10S,12S,13R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

lipidmaps:LMST04010191
lipidmapsM:LMST04010191
OEKUSRBIIZNLHZ-DXTOHYNYSA-N 		7alpha,12alpha-Dihydroxy-3-oxo-5alpha-cholan-24-oic Acid
O5
ST 24:2