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3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid

PropertiesImage
MNX_IDMNXM23902 Image of MNXM23902
referencechebi:166711
formulaC24H38O6
global charge0
mol weight422.562
InChIKeyLZWRAFYETDCSJK-RWRBFAGBSA-N
InChIInChI=1S/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,23-,24-/m1/s1
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)[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/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,23-,24-/m1/s1 Image of MNXM23902
SMILES (mnx)[CH3:1][C@H:12]([CH2:4][CH2:7][C:19](=[O:27])[OH:28])[C@H:14]1[CH2:5][CH2:6][C@H:15]2[C@H:20]3[C@H:16]([CH2:11][C@H:18]([OH:26])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:13]([OH:25])[CH2:10][C@H:17]1[C@@H:21]([OH:29])[C:22]3=[O:30]
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:166711
chebi:166711
LZWRAFYETDCSJK-RWRBFAGBSA-N 		3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic acid
(4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

lipidmaps:LMST04010274
lipidmapsM:LMST04010274
LZWRAFYETDCSJK-RWRBFAGBSA-N 		3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid
O6
ST 24:2