Structure Database (LMSD)

Common Name
Herbacetin pentamethyl ether
Systematic Name
3,5,7,8,4'-Pentamethoxyflavone
Synonyms
LM ID
LMPK12113164
Formula
C20H20O7
Exact Mass
Calculate m/z
372.120905
Status
Active
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)
OJHAJXCULJNLPI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-13(23-2)10-14(24-3)18(25-4)19(15)27-17/h6-10H,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(OC)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0016
PubChem CID
10981555

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 325.19
Topological Polar Surface Area 76.36
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 4.40
Molar Refractivity 100.79

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