5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Properties Image MNX_ID MNXM118329 reference chebi:185320 formula C38H54O20 global charge 0 mol weight 830.83 InChIKey VGZBSVLZAQPYAD-UHFFFAOYSA-N InChI InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43) SMILES COC1=C(O)C=CC(CC(COC2OC(CO)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/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43)/t20?,21?,26?,27?,30?,31?,32?,33?,34?,35?,36?,37?,38? SMILES (mnx) [CH3:1][C:38]([CH2:12][C:28](=[O:42])[OH:43])([CH2:13][C:29](=[O:44])[O:54][CH2:17][CH:27]1[CH:31]([OH:46])[CH:33]([OH:48])[CH:35]([OH:50])[CH:37]([O:56][CH2:16][CH:21]([CH2:9][C:19]2=[CH:11][C:25]([O:53][CH3:3])=[C:23]([OH:41])[CH:7]=[CH:5]2)[CH:20]([CH2:8][C:18]2=[CH:10][C:24]([O:52][CH3:2])=[C:22]([OH:40])[CH:6]=[CH:4]2)[CH2:15][O:55][CH:36]2[CH:34]([OH:49])[CH:32]([OH:47])[CH:30]([OH:45])[CH:26]([CH2:14][OH:39])[O:57]2)[O:58]1)[OH:51]

Parent-child relations graph

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