Structure Database (LMSD)
Systematic Name
Delphinidin 3-O-β-D-(6-O-(E)-p-coumaryl)galactopyranoside
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
DHTPVCYNNWQRMN-SANVHKNKSA-O
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26+,27+,28-,30-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2[O+]=C(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](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)=CC=12
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
5
Aromatic Rings
4
Rotatable Bonds
8
Van der Waals Molecular Volume
512.22
Topological Polar Surface Area
240.20
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
3.77
Molar Refractivity
152.84
Admin
Created at
-
Updated at
13th Dec 2021