5beta-Scymnol sulfate

Properties Image MNX_ID MNXM3514 reference keggC:C16261 formula C27H48O9S global charge 0 mol weight 548.739 InChIKey JKUSPYUETNXNRO-OOQSZNCVSA-N InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 SMILES C[C@H](CC[C@@H](O)C(CO)COS(=O)(=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/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 SMILES (mnx) [CH3:1][C@H:15]([CH2:4][CH2:7][C@H:22]([CH:16]([CH2:13][OH:28])[CH2:14][O:36][S:37]([OH:33])(=[O:34])=[O:35])[OH:30])[C@H:19]1[CH2:5][CH2:6][C@H:20]2[C@H:25]3[C@H:21]([CH2:12][C@H:24]([OH:32])[C@:27]12[CH3:3])[C@@:26]1([CH3:2])[CH2:9][CH2:8][C@@H:18]([OH:29])[CH2:10][C@H:17]1[CH2:11][C@H:23]3[OH:31]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0