Structure Database (LMSD)

Common Name
Vellokaempferol 3,4'-dimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12112694
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
Status
Curated
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)
VXTJIBRFWJWOHR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-11(2)15-9-14-16(27-15)10-17-18(19(14)23)20(24)22(26-4)21(28-17)12-5-7-13(25-3)8-6-12/h5-8,10,15,23H,1,9H2,2-4H3
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(O)C1C(=O)C(OC)=C(C3C=CC(OC)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FDBNF0001
PubChem CID
44259655

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 336.00
Topological Polar Surface Area 80.20
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.25
Molar Refractivity 106.24

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Updated at
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