Structure Database (LMSD)

Systematic Name
3,5,7-Trihydroxy-4'-methoxy-8-(1,1-dimethylprop-2-en-1-yl)flavone
Synonyms
LM ID
LMPK12110560
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
ZETKATWNOCCPNF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3
SMILES (Click to copy)
C1(O)=C(C(C=C)(C)C)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C11580
CHEBI ID
2301
METABOLOMICS ID
FL5FABNI0001
PubChem CID
5281949

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 102.80

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Updated at
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