Structure Database (LMSD)

Common Name
6-Prenylherbacetin 3,8-dimethyl ether
Systematic Name
5,7,4'-Trihydroxy-3,8-dimethoxy-6-prenylflavone
Synonyms
LM ID
LMPK12113146
Formula
C22H22O7
Exact Mass
Calculate m/z
398.136555
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
WNCWVGUJEUECML-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O7/c1-11(2)5-10-14-16(24)15-18(26)22(28-4)19(12-6-8-13(23)9-7-12)29-20(15)21(27-3)17(14)25/h5-9,23-25H,10H2,1-4H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

CHEBI ID
178242
METABOLOMICS ID
FL5FFANI0004
PubChem CID
44259962

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 357.15
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.00
Molar Refractivity 109.26

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Updated at
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