Structure Database (LMSD)
Common Name
Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside)
Systematic Name
Synonyms
3D model of Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside)
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)
LTQCWUJVAPKOBF-FBMUITDMSA-N
InChi (Click to copy)
InChI=1S/C27H34O17/c1-7-23(43-27-21(38)19(36)17(34)14(6-28)42-27)20(37)22(39)26(40-7)44-25-18(35)15-10(30)4-9(29)5-13(15)41-24(25)8-2-11(31)16(33)12(32)3-8/h2-5,7,14,17-39H,6H2,1H3/t7-,14+,17+,18?,19-,20-,21+,22+,23-,24?,25?,26-,27-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=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)[C@H](C)O3)C(O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
525.65
Topological Polar Surface Area
295.12
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
17
logP
0.85
Molar Refractivity
145.52
Admin
Created at
-
Updated at
18th Oct 2021