Structure Database (LMSD)

Systematic Name
6,3'-Dihydroxy-4,4'-dimethoxy-5-methylaurone
Synonyms
LM ID
LMPK12130050
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IEOVAYFLORPJRQ-VIZOYTHASA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-9-11(19)8-14-16(18(9)23-3)17(21)15(24-14)7-10-4-5-13(22-2)12(20)6-10/h4-8,19-20H,1-3H3/b15-7+
SMILES (Click to copy)
C1(O)C=C2O/C(=C/C3C=CC(OC)=C(O)C=3)/C(=O)C2=C(OC)C=1C

Other Databases

METABOLOMICS ID
FL1ABENM0001
PubChem CID
42607780

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 292.70
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.04
Molar Refractivity 86.99

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Updated at
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