Structure Database (LMSD)

Common Name
Velloquercetin 3,5,3'-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12112739
Formula
C23H22O7
Exact Mass
Calculate m/z
410.136555
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)
BXRQRJLYPSAKLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-11(2)15-9-13-16(29-15)10-18-19(22(13)27-4)20(25)23(28-5)21(30-18)12-6-7-14(24)17(8-12)26-3/h6-8,10,15,24H,1,9H2,2-5H3
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(OC)C1C(=O)C(OC)=C(C3C=C(OC)C(O)=CC=3)OC=1C=2

Other Databases

METABOLOMICS ID
FL5FDDNF0002
PubChem CID
44259685

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 362.09
Topological Polar Surface Area 89.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.26
Molar Refractivity 112.79

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Updated at
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