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3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM9928 Image of MNXM9928
referencechebi:173165
formulaC24H36O5
global charge0
mol weight404.547
InChIKeyMAFJMPFLJJCSTB-WZEKGQGHSA-N
InChIInChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23+,24-/m1/s1
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23+,24-/m1/s1 Image of MNXM9928
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:19]3=[O: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:173165
chebi:173165
MAFJMPFLJJCSTB-WZEKGQGHSA-N 		3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

metacyc.compound:CPD-13677
metacycM:CPD-13677
seed.compound:cpd23989
seedM:cpd23989
MAFJMPFLJJCSTB-WZEKGQGHSA-M 		3 beta-hydroxy-7,12-diketocholanate
3 beta-hydroxy-7,12-diketocholanic acid

lipidmaps:LMST04010193
lipidmapsM:LMST04010193
MAFJMPFLJJCSTB-WZEKGQGHSA-N 		3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
O5
ST 24:3

seedM:M_cpd23989 		secondary/obsolete/fantasy identifier