Structure Database (LMSD)
Common Name
Gossypetin 8-methyl ether 3-xylosyl-(1->2)-rhamnoside
Systematic Name
Synonyms
3D model of Gossypetin 8-methyl ether 3-xylosyl-(1->2)-rhamnoside
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)
ODZMJPVELZCHTN-IVTOFEMGSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c1-8-16(33)19(36)25(43-26-20(37)17(34)14(32)7-39-26)27(40-8)42-24-18(35)15-12(30)6-13(31)22(38-2)23(15)41-21(24)9-3-4-10(28)11(29)5-9/h3-6,8,14,16-17,19-20,25-34,36-37H,7H2,1-2H3/t8-,14+,16-,17-,19+,20+,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=C(OC)C=2O1
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
262.57
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
16
logP
2.72
Molar Refractivity
145.95
Admin
Created at
-
Updated at
1st Oct 2021