Structure Database (LMSD)

Common Name
Hamilcone
Systematic Name
3,4,6'-Trihydroxy-2',3',4'-trimethoxychalcone
Synonyms
LM ID
LMPK12120349
Formula
C18H18O7
Exact Mass
Calculate m/z
346.105255
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZORDSTUSHFTNGS-FNORWQNLSA-N
InChi (Click to copy)
InChI=1S/C18H18O7/c1-23-15-9-14(22)16(18(25-3)17(15)24-2)12(20)7-5-10-4-6-11(19)13(21)8-10/h4-9,19,21-22H,1-3H3/b7-5+
SMILES (Click to copy)
C1(OC)C(OC)=C(OC)C(C(/C=C/C2C=C(O)C(O)=CC=2)=O)=C(O)C=1

Other Databases

CHEBI ID
168804
METABOLOMICS ID
FL1CECNS0003
PubChem CID
10688914

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 313.85
Topological Polar Surface Area 105.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 2.73
Molar Refractivity 90.90

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Updated at
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