Structure Database (LMSD)
Common Name
Luteolin 3',4'-digalacturonide
Systematic Name
Synonyms
3D model of Luteolin 3',4'-digalacturonide
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)
ICPYZSUYRCEHSC-FWRFRSIQSA-N
InChi (Click to copy)
InChI=1S/C27H26O18/c28-8-4-9(29)15-10(30)6-12(41-14(15)5-8)7-1-2-11(42-26-20(35)16(31)18(33)22(44-26)24(37)38)13(3-7)43-27-21(36)17(32)19(34)23(45-27)25(39)40/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18+,19+,20+,21+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O4)C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
5
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
512.98
Topological Polar Surface Area
307.71
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
1.18
Molar Refractivity
146.37
Admin
Created at
-
Updated at
23rd Dec 2021