Structure Database (LMSD)

Common Name
Neovitexin
Systematic Name
Synonyms
LM ID
LMPK12110236
Formula
C21H20O10
Exact Mass
Calculate m/z
432.10565
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)
SGEWCQFRYRRZDC-FKRBRYKNSA-N
InChi (Click to copy)
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=C([C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAACS0043
PubChem CID
9910645

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 356.50
Topological Polar Surface Area 183.12
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 2.42
Molar Refractivity 108.28

Admin

Created at
-
Updated at
29th Nov 2021