Structure Database (LMSD)
Common Name
Isovitexin 7-O-xyloside-2''-O-rhamnoside
Systematic Name
Synonyms
3D model of Isovitexin 7-O-xyloside-2''-O-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)
HUOGAKLQMJJITJ-LJTJUHOOSA-N
InChi (Click to copy)
InChI=1S/C32H38O18/c1-10-21(37)25(41)28(44)32(46-10)50-30-26(42)23(39)18(8-33)48-29(30)20-17(49-31-27(43)22(38)14(36)9-45-31)7-16-19(24(20)40)13(35)6-15(47-16)11-2-4-12(34)5-3-11/h2-7,10,14,18,21-23,25-34,36-44H,8-9H2,1H3/t10-,14+,18+,21-,22-,23+,25+,26-,27+,28+,29-,30+,31-,32-/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)=CC=2O1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
6
Aromatic Rings
3
Rotatable Bonds
7
Van der Waals Molecular Volume
592.40
Topological Polar Surface Area
305.10
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
18
logP
2.25
Molar Refractivity
171.32
Admin
Created at
-
Updated at
7th Oct 2021