halistanol sulfate G(3-)

Properties Image MNX_ID MNXM156491 reference chebi:72478 formula C28H47O12S3 global charge -3 mol weight 671.873 InChIKey WBHAMVHLRVKJRH-VZAWWNCJSA-K InChI InChI=1S/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1 SMILES CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C MNX internals InChI (mnx) InChI=1/C28H50O12S3/c1-16(2)17(3)7-8-18(4)20-9-10-21-19-13-24(38-41(29,30)31)23-14-25(39-42(32,33)34)26(40-43(35,36)37)15-28(23,6)22(19)11-12-27(20,21)5/h16-26H,7-15H2,1-6H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)/t17-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+,28+/m0/s1 SMILES (mnx) [CH3:1][CH:16]([CH3:2])[C@@H:17]([CH3:3])[CH2:7][CH2:8][C@@H:18]([CH3:4])[C@H:20]1[CH2:9][CH2:10][C@H:21]2[C@@H:19]3[CH2:13][C@H:24]([O:38][S:41]([OH:29])(=[O:30])=[O:31])[C@H:23]4[CH2:14][C@H:25]([O:39][S:42]([OH:32])(=[O:33])=[O:34])[C@@H:26]([O:40][S:43]([OH:35])(=[O:36])=[O:37])[CH2:15][C@:28]4([CH3:6])[C@H:22]3[CH2:11][CH2:12][C@:27]12[CH3:5]

Parent-child relations graph

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