Structure Database (LMSD)

Common Name
Vitexin 6''-O-malonyl 2''-O-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110280
Formula
C29H30O17
Exact Mass
Calculate m/z
650.148305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3FAACS0090
PubChem CID
102119111

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