Search MNXref
 Feedback

3alpha,11alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM27029 Image of MNXM27029
referencechebi:186731
formulaC24H40O5
global charge0
mol weight408.579
InChIKeyASTJGIPTRWBWLM-ITFKBJAYSA-N
InChIInChI=1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21+,22-,23+,24-/m1/s1
SMILESC[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]3[C@H](O)[C@@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21+,22-,23+,24-/m1/s1 Image of MNXM27029
SMILES (mnx)[CH3:1][C@H:13]([CH2:4][CH2:9][C:19](=[O:26])[OH:27])[C@H:17]1[CH2:7][CH2:8][C@H:18]2[C@@H:16]3[CH2:6][CH2:5][C@@H:14]4[CH2:12][C@H:15]([OH:25])[CH2:10][CH2:11][C@:23]4([CH3:2])[C@H:20]3[C@H:21]([OH:28])[C@@H:22]([OH:29])[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:186731
chebi:186731
ASTJGIPTRWBWLM-ITFKBJAYSA-N 		3alpha,11alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid
(4R)-4-[(3R,5R,8S,9S,10S,11S,12S,13R,14S,17R)-3,11,12-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:LMST04010371
lipidmapsM:LMST04010371
ASTJGIPTRWBWLM-ITFKBJAYSA-N 		3alpha,11alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid
O5
ST 24:1