glycodeoxycholate

Properties Image MNX_ID MNXM1108524 reference chebi:82982 formula C26H42NO5 global charge -1 mol weight 448.624 InChIKey WVULKSPCQVQLCU-BUXLTGKBSA-M InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 SMILES C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNX internals InChI (mnx) InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 SMILES (mnx) [CH3:1][C@H:15]([CH2:4][CH2:9][C:23](=[N:27][CH2:14][C:24](=[O:31])[OH:32])[OH:30])[C@H:19]1[CH2:7][CH2:8][C@H:20]2[C@@H:18]3[CH2:6][CH2:5][C@@H:16]4[CH2:12][C@H:17]([OH:28])[CH2:10][CH2:11][C@:25]4([CH3:2])[C@H:21]3[CH2:13][C@H:22]([OH:29])[C@:26]12[CH3:3]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 3