Structure Database (LMSD)

O O OH OH OH O
Systematic Name
3'-Formyl-2',6',β-trihydroxy-4'-methoxy-5'-methylchalcone
Synonyms
LM ID
LMPK12120382
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
FYPNXPAVVGQFNL-JYRVWZFOSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-10-16(22)15(17(23)12(9-19)18(10)24-2)14(21)8-13(20)11-6-4-3-5-7-11/h3-9,20,22-23H,1-2H3/b13-8-
SMILES (Click to copy)
C1(OC)=C(C=O)C(O)=C(C(=O)/C=C(\O)/C2C=CC=CC=2)C(O)=C1C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CHYNM0001
PubChem CID
5319471

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 302.42
Topological Polar Surface Area 104.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 87.83

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Updated at
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