Structure Database (LMSD)

O OH O OH O O O
Common Name
Hamiltrone
Systematic Name
3',4'-Dihydroxy-4,5,6-trimethoxyaurone
Synonyms
LM ID
LMPK12130055
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KDAHPBGYDUMHRL-QPEQYQDCSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-14-8-12-15(18(24-3)17(14)23-2)16(21)13(25-12)7-9-4-5-10(19)11(20)6-9/h4-8,19-20H,1-3H3/b13-7-
SMILES (Click to copy)
C1(OC)C=C2O/C(=C\C3C=CC(O)=C(O)C=3)/C(=O)C2=C(OC)C=1OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1AECNS0001
PubChem CID
642382

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 301.49
Topological Polar Surface Area 96.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.74
Molar Refractivity 88.81

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Updated at
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