Search MNXref
 Feedback

3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM25855 Image of MNXM25855
referencechebi:186796
formulaC24H40O6
global charge0
mol weight424.578
InChIKeyBSGVQWDGISQETK-DWVCJCLNSA-N
InChIInChI=1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1
SMILESC[C@H](CCC(=O)O)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1 Image of MNXM25855
SMILES (mnx)[CH3:1][C@H:12]([CH2:4][CH2:5][C:20](=[O:29])[OH:30])[C@H:22]1[C@H:18]([OH:27])[CH2:10][C@H:16]2[C@H:21]3[C@H:15]([CH2:11][C@H:19]([OH:28])[C@@:24]21[CH3:3])[C@@:23]1([CH3:2])[CH2:7][CH2:6][C@@H:14]([OH:25])[CH2:8][C@H:13]1[CH2:9][C@H:17]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:186796
chebi:186796
BSGVQWDGISQETK-DWVCJCLNSA-N 		3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,16R,17R)-3,7,12,16-tetrahydroxy-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:LMST04010448
lipidmapsM:LMST04010448
BSGVQWDGISQETK-DWVCJCLNSA-N 		3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid
O6
ST 24:1