Structure Database (LMSD)
Common Name
Apigenin 7-O-(2G-rhamnosyl)gentiobioside
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Apigenin 7-O-(2G-rhamnosyl)gentiobioside
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)
LXOPDILLGIDKLW-KDGNLIIISA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3/t11-,19+,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]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
6
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
618.49
Topological Polar Surface Area
314.33
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
19
logP
2.49
Molar Refractivity
178.27
Admin
Created at
-
Updated at
25th Nov 2021