Structure Database (LMSD)
Common Name
3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O-(beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside)
Systematic Name
Synonyms
3D model of 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 4-O-(beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
SGQQCSHVXAXBTJ-ZVQKGNERSA-N
InChi (Click to copy)
InChI=1S/C32H42O15/c1-13(2)4-9-16-17(34)10-19(42-3)21-29(16)46-28(14-5-7-15(33)8-6-14)27(41)30(21)47-32-26(40)24(38)23(37)20(45-32)12-44-31-25(39)22(36)18(35)11-43-31/h4-8,10,18,20,22-28,30-41H,9,11-12H2,1-3H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-,30+,31+,32+/m1/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2O[C@H](C3C=CC(O)=CC=3)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)O3)C=2C(OC)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
5
Aromatic Rings
2
Rotatable Bonds
9
Van der Waals Molecular Volume
591.93
Topological Polar Surface Area
243.66
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
2.86
Molar Refractivity
165.60
Admin
Created at
-
Updated at
3rd Oct 2021