Structure Database (LMSD)
Common Name
Vitexin 6''-O-malonyl 2''-O-xyloside
Systematic Name
Synonyms
3D model of Vitexin 6''-O-malonyl 2''-O-xyloside
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)
QCKLWMZDBAKXMG-YLTLDQLXSA-N
InChi (Click to copy)
InChI=1S/C29H30O17/c30-11-3-1-10(2-4-11)16-6-14(33)20-12(31)5-13(32)21(26(20)44-16)27-28(46-29-25(41)22(38)15(34)8-43-29)24(40)23(39)17(45-27)9-42-19(37)7-18(35)36/h1-6,15,17,22-25,27-32,34,38-41H,7-9H2,(H,35,36)/t15-,17-,22+,23-,24+,25-,27+,28-,29+/m1/s1
SMILES (Click to copy)
O=C(CC(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)[C@H](C2=C(O)C=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=32)O1)=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
5
Aromatic Rings
3
Rotatable Bonds
9
Van der Waals Molecular Volume
538.79
Topological Polar Surface Area
287.48
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
2.34
Molar Refractivity
153.57
Admin
Created at
-
Updated at
15th Oct 2021