Structure Database (LMSD)

Common Name
Vitexin 2''-O-acetyl 4''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110275
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)
YQZCWVJLTIJRST-LSXNSHQXSA-N
InChi (Click to copy)
InChI=1S/C29H32O15/c1-10-21(36)22(37)23(38)29(40-10)44-25-18(9-30)43-27(28(24(25)39)41-11(2)31)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)
C1(O)=C([C@H]2[C@H](OC(=O)C)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0085
PubChem CID
44257731

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

Admin

Created at
-
Updated at
15th Oct 2021