Structure Database (LMSD)
Systematic Name
3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-α-D-xylopyranoside]
Synonyms
3D model of
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)
UATBGOUAROWWQR-XFIONHDUSA-N
InChi (Click to copy)
InChI=1S/C27H34O16/c1-38-25-13(31)6-14-10(18(25)32)5-15(24(40-14)9-2-3-11(29)12(30)4-9)41-26-22(36)20(34)17(8-39-26)43-27-23(37)21(35)19(33)16(7-28)42-27/h2-4,6,15-17,19-24,26-37H,5,7-8H2,1H3/t15?,16-,17-,19-,20+,21+,22-,23-,24?,26+,27+/m1/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)CO3)CC2=C(O)C=1OC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
2
Rotatable Bonds
7
Van der Waals Molecular Volume
516.86
Topological Polar Surface Area
263.89
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
1.28
Molar Refractivity
144.53
Admin
Created at
-
Updated at
29th Sep 2021