Spinacetin 3-(2''-feruloylgentiobioside)

Properties Image MNX_ID MNXM130867 reference chebi:190914 formula C39H42O21 global charge 0 mol weight 846.744 InChIKey JPWBILVSQWPLAW-WEVVVXLNSA-N InChI InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+ SMILES COC1=C(O)C=CC(/C=C/C(=O)OC2C(OCC3OC(OC4=C(C5=CC(OC)=C(O)C=C5)OC5=C(C4=O)C(O)=C(OC)C(O)=C5)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1 MNX internals InChI (mnx) InChI=1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+/t23?,24?,27?,28?,31?,32?,33?,37?,38?,39? SMILES (mnx) [CH3:1][O:52][C:20]1=[C:17]([OH:41])[CH:7]=[CH:4][C:15](/[CH:5]=[CH:9]/[C:25](=[O:44])[O:59][CH:37]2[CH:32]([OH:50])[CH:27]([OH:45])[CH:23]([CH2:13][OH:40])[O:57][CH:39]2[O:55][CH2:14][CH:24]2[CH:28]([OH:46])[CH:31]([OH:49])[CH:33]([OH:51])[CH:38]([O:60][C:36]3=[C:34]([C:16]4=[CH:11][C:21]([O:53][CH3:2])=[C:18]([OH:42])[CH:8]=[CH:6]4)[O:56][C:22]4=[C:26]([C:29]([OH:47])=[C:35]([O:54][CH3:3])[C:19]([OH:43])=[CH:12]4)[C:30]3=[O:48])[O:58]2)=[CH:10]1

Parent-child relations graph

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