Structure Database (LMSD)

Common Name
Velloquercetin 3-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12112716
Formula
C21H18O7
Exact Mass
Calculate m/z
382.105255
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)
KEZIEAVJBCMKNF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O7/c1-9(2)14-7-11-15(27-14)8-16-17(18(11)24)19(25)21(26-3)20(28-16)10-4-5-12(22)13(23)6-10/h4-6,8,14,22-24H,1,7H2,2-3H3
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(O)C1C(=O)C(OC)=C(C3C=C(O)C(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FDCNF0001
PubChem CID
44259674

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 327.49
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.65
Molar Refractivity 103.02

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Updated at
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