Structure Database (LMSD)

Common Name
Vellokaempferol 3-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12112677
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
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)
BTWAIEWIJBTSBE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-10(2)14-8-13-15(26-14)9-16-17(18(13)23)19(24)21(25-3)20(27-16)11-4-6-12(22)7-5-11/h4-7,9,14,22-23H,1,8H2,2-3H3
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(O)C1C(=O)C(OC)=C(C3C=CC(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FDANF0001
PubChem CID
44259648

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 318.70
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 101.36

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Updated at
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