Structure Database (LMSD)

Common Name
Infectocaryone
Systematic Name
methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate
Synonyms
  • (1R)-5-Oxo-6-(1-hydroxy-3-phenyl-2-propenylidene)-3-cyclohexenyl acetic acid methyl ester
LM ID
LMPK12120418
Formula
C18H18O4
Exact Mass
Calculate m/z
298.12051
Status
Active
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
Cryptocarya (#22027)
Magnoliopsida (#3398)
New cytotoxic flavonoids from Cryptocarya infectoria,
Tetrahedron, 2001
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HAXYQNFQUDHACW-LVJWOEPNSA-N
InChi (Click to copy)
InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1
SMILES (Click to copy)
C1C(=O)/C(=C(\O)/C=C/C2C=CC=CC=2)/[C@@H](CC(OC)=O)CC=1

Other Databases

CHEBI ID
184790
METABOLOMICS ID
FL1CQUNM0005
PubChem CID
10379922

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 298.38
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.22
Molar Refractivity 84.02

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Created at
-
Updated at
16th Feb 2024