Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6,8-dimethyl-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112687
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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)
ZJWUNKIZXJVIDL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-8-13(20)9(2)16-12(14(8)21)15(22)18(23-3)17(24-16)10-4-6-11(19)7-5-10/h4-7,19-21H,1-3H3
SMILES (Click to copy)
C12=C(O)C(C)=C(O)C(C)=C1OC(C1=CC=C(O)C=C1)=C(OC)C2=O

Other Databases

METABOLOMICS ID
FL5FDANM0004
PubChem CID
44259654

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.10
Molar Refractivity 89.05

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