sodium(2R,3R,E)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)non-7-en-2-yl sulfate

Properties Image MNX_ID MNXM108962 reference chebi:69281 formula C31H47NaO6S global charge 0 mol weight 570.768 InChIKey KSPFWIJQADGODS-NHDYRKAGSA-M InChI InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1 SMILES C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/CC1=C(O)C=CC(O)=C1.[Na+] MNX internals InChI (mnx) InChI=1/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36);/q;+1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1 SMILES (mnx) [CH3:1]/[C:21]([CH2:9][CH2:7][CH2:10][C@@H:23]([CH3:3])[C@@H:28]([CH2:20][C@H:26]1[C:22](=[CH2:2])[CH2:12][CH2:16][C@H:29]2[C:30]([CH3:4])([CH3:5])[CH2:17][CH2:8][CH2:18][C@:31]12[CH3:6])[O:37][S:38]([OH:34])(=[O:35])=[O:36])=[CH:11]\[CH2:13][C:24]1=[C:27]([OH:33])[CH:15]=[CH:14][C:25]([OH:32])=[CH:19]1.[Na+:39]

Parent-child relations graph

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