Structure Database (LMSD)

Systematic Name
5-Hydroxy-4,6,4'-trimethoxyaurone
Synonyms
LM ID
LMPK12130054
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]
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)
SDBGODOJRLLNSU-ZSOIEALJSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)8-14-16(19)15-12(24-14)9-13(22-2)17(20)18(15)23-3/h4-9,20H,1-3H3/b14-8-
SMILES (Click to copy)
C1(OC)C=C2O/C(=C\C3C=CC(OC)=CC=3)/C(=O)C2=C(OC)C=1O

Other Databases

METABOLOMICS ID
FL1AEANS0001
PubChem CID
42607783

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 292.70
Topological Polar Surface Area 76.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.03
Molar Refractivity 87.14

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Updated at
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