Structure Database (LMSD)
Common Name
Apigenin 7-rhamnoside-4'-rutinoside
Systematic Name
Synonyms
3D model of Apigenin 7-rhamnoside-4'-rutinoside
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)
NFAJQBFPJPNCER-ZBCCAYPVSA-N
InChi (Click to copy)
InChI=1S/C33H40O18/c1-11-22(36)25(39)28(42)31(46-11)45-10-20-24(38)27(41)30(44)33(51-20)48-14-5-3-13(4-6-14)18-9-17(35)21-16(34)7-15(8-19(21)50-18)49-32-29(43)26(40)23(37)12(2)47-32/h3-9,11-12,20,22-34,36-44H,10H2,1-2H3/t11-,12-,20+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
6
Aromatic Rings
3
Rotatable Bonds
8
Van der Waals Molecular Volume
609.70
Topological Polar Surface Area
294.10
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
2.88
Molar Refractivity
176.46
Admin
Created at
-
Updated at
25th Sep 2021