Structure Database (LMSD)

Systematic Name
2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione
Synonyms
LM ID
LMPK12120594
Formula
C18H20O4
Exact Mass
Calculate m/z
300.13616
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CTSXBYQFSBUGKB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
SMILES (Click to copy)
C1(=O)C(C)(C)C(=O)C(C(=O)CCC2C=CC=CC=2)C(=O)C1C

Other Databases

HMDB ID
HMDB0037245
CHEBI ID
174873
METABOLOMICS ID
FL1DQUNM0001
PubChem CID
11722329

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 301.02
Topological Polar Surface Area 68.28
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 2.19
Molar Refractivity 81.23

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Updated at
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