Structure Database (LMSD)

Common Name
Vitexin 3''-O-acetate
Systematic Name
Synonyms
LM ID
LMPK12110278
Formula
C23H22O11
Exact Mass
Calculate m/z
474.116215
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)
DCZCJNOGCQKNNV-XVHCQHLZSA-N
InChi (Click to copy)
InChI=1S/C23H22O11/c1-9(25)32-23-19(30)16(8-24)34-22(20(23)31)18-13(28)6-12(27)17-14(29)7-15(33-21(17)18)10-2-4-11(26)5-3-10/h2-7,16,19-20,22-24,26-28,30-31H,8H2,1H3/t16-,19-,20+,22+,23+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0088
PubChem CID
12044363

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.25
Topological Polar Surface Area 189.19
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 2.99
Molar Refractivity 117.83

Admin

Created at
-
Updated at
15th Oct 2021