Search MNXref
 Feedback

3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oate

PropertiesImage
MNX_IDMNXM13379 Image of MNXM13379
referencechebi:137886
formulaC24H37O5
global charge-1
mol weight405.555
InChIKeyMIHNUBCEFJLAGN-RAEYQWLJSA-M
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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,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]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 Image of MNXM13379
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:20](=[O:27])[C@:24]12[CH3:3])[C@@:23]1([CH3:2])[CH2:9][CH2:8][C@@H:15]([OH: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)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:137886
chebi:137886
MIHNUBCEFJLAGN-RAEYQWLJSA-M 		3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oate
(3alpha,5beta,7beta)-3,7-dihydroxy-12-oxocholan-24-oate
12-ketoursodeoxycholate
12-oxoursodeoxycholate
3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate

lipidmaps:LMST04010177
lipidmapsM:LMST04010177
MIHNUBCEFJLAGN-RAEYQWLJSA-N 		3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid
O5
ST 24:2

SLM:000597924
slm:000597924
MIHNUBCEFJLAGN-RAEYQWLJSA-M 		3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oate

CHEBI:138401
chebi:138401
MIHNUBCEFJLAGN-RAEYQWLJSA-N 		3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid
12-keto-UDCA
12-ketoursodeoxycholic acid
12-oxo-UDCA
12-oxoursodeoxycholic acid