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1,3,7-Trioxo-5beta-cholan-24-oic Acid

PropertiesImage
MNX_IDMNXM25157 Image of MNXM25157
referencechebi:184605
formulaC24H34O5
global charge0
mol weight402.531
InChIKeyVPDKHLKMMUNLNL-QKIUUDMISA-N
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,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]4CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23-,24+/m1/s1 Image of MNXM25157
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]([CH2:8][CH2:9][C@:23]12[CH3:2])[C@:24]1([CH3:3])[C@@H:14]([CH2:10][C:15](=[O:25])[CH2:12][C:20]1=[O:27])[CH2:11][C:19]3=[O: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:184605
chebi:184605
VPDKHLKMMUNLNL-QKIUUDMISA-N 		1,3,7-Trioxo-5beta-cholan-24-oic Acid
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-1,3,7-trioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

lipidmaps:LMST04010259
lipidmapsM:LMST04010259
VPDKHLKMMUNLNL-QKIUUDMISA-N 		1,3,7-Trioxo-5beta-cholan-24-oic Acid
O5
ST 24:4