Structure Database (LMSD)

Common Name
8-C-Methylvelloquercetin 3-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12112717
Formula
C22H20O7
Exact Mass
Calculate m/z
396.120905
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)
CHZNUCAJDKMYOD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O7/c1-9(2)15-8-12-17(25)16-18(26)22(27-4)21(11-5-6-13(23)14(24)7-11)29-20(16)10(3)19(12)28-15/h5-7,15,23-25H,1,8H2,2-4H3
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=2C

Other Databases

METABOLOMICS ID
FL5FDCNF0002
PubChem CID
44259675

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 344.79
Topological Polar Surface Area 111.43
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.96
Molar Refractivity 107.76

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Updated at
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