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3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM24030 Image of MNXM24030
referencechebi:182100
formulaC24H40O5
global charge0
mol weight408.579
InChIKeyGCAHOAMXTYBLNZ-KKKVDMSXSA-N
InChIInChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1 Image of MNXM24030
SMILES (mnx)[CH3:1][C@H:13]([CH2:4][CH2:7][C:22](=[O:28])[OH:29])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@@H:15]3[CH2:11][C@@H:20]([OH:26])[C@@H:19]4[CH2:10][C@H:14]([OH:25])[CH2:8][CH2:9][C@:23]4([CH3:2])[C@H:18]3[CH2:12][C@H:21]([OH:27])[C@:24]12[CH3:3]
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:182100
chebi:182100
GCAHOAMXTYBLNZ-KKKVDMSXSA-N 		3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
(4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

lipidmaps:LMST04010081
lipidmapsM:LMST04010081
GCAHOAMXTYBLNZ-KKKVDMSXSA-N 		3alpha,6beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
O5
ST 24:1