Glycocholic acid 3-glucuronide

Properties Image MNX_ID MNXM31039 reference lipidmapsM:LMST05010023 formula C32H51NO12 global charge 0 mol weight 641.755 InChIKey BWWWIHHYPYDOJQ-VXRFQTOZSA-N InChI InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 SMILES C[C@H](CCC(=O)NCC(=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/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:7][C:22](=[N:33][CH2:13][C:23](=[O:37])[OH:38])[OH:36])[C@H:17]1[CH2:5][CH2:6][C@H:18]2[C@H:24]3[C@H:19]([CH2:12][C@H:21]([OH:35])[C@:32]12[CH3:3])[C@@:31]1([CH3:2])[CH2:9][CH2:8][C@@H:16]([O:44][C@H:30]2[C@H:27]([OH:41])[C@@H:25]([OH:39])[C@H:26]([OH:40])[C@@H:28]([C:29](=[O:42])[OH:43])[O:45]2)[CH2:10][C@H:15]1[CH2:11][C@H:20]3[OH:34]

Parent-child relations graph

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