Structure Database (LMSD)

Common Name
Vitexin 2''-O-rhamnoside-4'''-acetate
Systematic Name
Synonyms
  • Swertisin 6'''-O-feruloyl 2''-O-glucoside
LM ID
LMPK12110226
Formula
C29H32O15
Exact Mass
Calculate m/z
620.174125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RJQUXMJLUPJNPG-XRPNDKIMSA-N
InChi (Click to copy)
InChI=1S/C29H32O15/c1-10-25(41-11(2)31)23(38)24(39)29(40-10)44-28-22(37)21(36)18(9-30)43-27(28)20-15(34)7-14(33)19-16(35)8-17(42-26(19)20)12-3-5-13(32)6-4-12/h3-8,10,18,21-25,27-30,32-34,36-39H,9H2,1-2H3/t10-,18+,21+,22-,23-,24+,25-,27-,28+,29-/m0/s1
SMILES (Click to copy)
C(O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=32)[C@H](O)[C@@H]1O)(C)=O

Other Databases

METABOLOMICS ID
FL3FAACS0033
PubChem CID
21721998

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 523.85
Topological Polar Surface Area 250.18
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 3.28
Molar Refractivity 151.61

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Created at
-
Updated at
15th Oct 2021