Structure Database (LMSD)
Common Name
Anhydroicaritin 3-galactosyl-(1->3)-rhamnoside-7-glucoside
Systematic Name
Synonyms
3D model of Anhydroicaritin 3-galactosyl-(1->3)-rhamnoside-7-glucoside
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)
NLVBYGTTYRFJKH-KYKGZLSFSA-N
InChi (Click to copy)
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26-,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C(C/C=C(/C)\C)C2OC(C3C=CC(OC)=CC=3)=C(O[C@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
6
Aromatic Rings
3
Rotatable Bonds
12
Van der Waals Molecular Volume
728.44
Topological Polar Surface Area
323.56
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
20
logP
3.66
Molar Refractivity
208.05
Admin
Created at
-
Updated at
13th Dec 2021