glycocholate

Properties Image MNX_ID MNXM1371202 reference chebi:29746 formula C26H42NO6 global charge -1 mol weight 464.623 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-M InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/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)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 SMILES (mnx) [CH3:1][C@H:14]([CH2:4][CH2:7][C:22](=[N:27][CH2:13][C:23](=[O:32])[OH:33])[OH:31])[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:30])[C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:9][CH2:8][C@@H:16]([OH:28])[CH2:10][C@H:15]1[CH2:11][C@H:20]3[OH:29]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 25 in models (compartimentalized) 28