(8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside]

Properties Image MNX_ID MNXM115222 reference hmdb:HMDB0040283 formula C44H62O24 global charge 0 mol weight 974.956 InChIKey CGAGPGOQPRKZLJ-UHFFFAOYSA-N InChI InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50) SMILES COC1=C(O)C=CC(CC(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 MNX internals InChI (mnx) InChI=1/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42,45-46,53-60H,9-10,13-20H2,1-4H3,(H,47,48)(H,49,50)/t23?,24?,29?,30?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44? SMILES (mnx) [CH3:1][C:43]([CH2:13][C:31](=[O:47])[OH:48])([CH2:15][C:33](=[O:51])[O:63][CH2:19][CH:29]1[CH:35]([OH:53])[CH:37]([OH:55])[CH:39]([OH:57])[CH:41]([O:65][CH2:17][CH:23]([CH2:9][C:21]2=[CH:11][C:27]([O:61][CH3:3])=[C:25]([OH:45])[CH:7]=[CH:5]2)[CH:24]([CH2:10][C:22]2=[CH:12][C:28]([O:62][CH3:4])=[C:26]([OH:46])[CH:8]=[CH:6]2)[CH2:18][O:66][CH:42]2[CH:40]([OH:58])[CH:38]([OH:56])[CH:36]([OH:54])[CH:30]([CH2:20][O:64][C:34]([CH2:16][C:44]([CH3:2])([CH2:14][C:32](=[O:49])[OH:50])[OH:60])=[O:52])[O:68]2)[O:67]1)[OH:59]

Parent-child relations graph

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