cholic acid glucuronide

Properties Image MNX_ID MNXM46584 reference chebi:137056 formula C30H48O11 global charge 0 mol weight 584.703 InChIKey RBLDVEUUCHVWMW-SXYQVCRBSA-N InChI InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 SMILES (mnx) [CH3:1][C@H:13]([CH2:4][CH2:7][C:21](=[O:33])[OH:34])[C@H:16]1[CH2:5][CH2:6][C@H:17]2[C@H:22]3[C@H:18]([CH2:12][C@H:20]([OH:32])[C@:30]12[CH3:3])[C@@:29]1([CH3:2])[CH2:9][CH2:8][C@@H:15]([O:40][C@H:28]2[C@H:25]([OH:37])[C@@H:23]([OH:35])[C@H:24]([OH:36])[C@@H:26]([C:27](=[O:38])[OH:39])[O:41]2)[CH2:10][C@H:14]1[CH2:11][C@H:19]3[OH:31]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0