Structure Database (LMSD)
Common Name
Herbacetin 7-glucosyl-(1->3)-rhamnoside
Systematic Name
Synonyms
3D model of Herbacetin 7-glucosyl-(1->3)-rhamnoside
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)
WXBBQBYCUTXTJQ-ULMXTSOFSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](C)O2)=C(O)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
500.68
Topological Polar Surface Area
273.57
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
2.36
Molar Refractivity
145.91
Admin
Created at
-
Updated at
21st Dec 2021