Structure Database (LMSD)
Common Name
Apigenin 4'-(2''-feruloylglucuronosyl)-(1->2)-glucuronide
Systematic Name
Synonyms
3D model of Apigenin 4'-(2''-feruloylglucuronosyl)-(1->2)-glucuronide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
LNCLTICCQWMCNS-OJBICJBZSA-N
InChi (Click to copy)
InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@H](OC(/C=C/C6C=CC(O)=C(OC)C=6)=O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O5)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=CC(=O)C2=C(O)C=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
6
Aromatic Rings
4
Rotatable Bonds
12
Van der Waals Molecular Volume
667.10
Topological Polar Surface Area
323.01
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
20
logP
3.80
Molar Refractivity
192.17
Admin
Created at
-
Updated at
25th Nov 2021