Structure Database (LMSD)

Systematic Name
4-Hydrocinnamoyl-2,2,5-trimethyl-4-cyclopentene-1,3-dione
Synonyms
LM ID
LMPK12120611
Formula
C17H18O3
Exact Mass
Calculate m/z
270.125595
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)
JLCDLBNIBBAWCH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
SMILES (Click to copy)
C1(C(=O)C(C)(C)C(=O)C=1C)C(=O)CCC1C=CC=CC=1

Other Databases

CHEBI ID
185512
METABOLOMICS ID
FL1DUNNM0001
PubChem CID
15747331

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 274.93
Topological Polar Surface Area 51.21
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.68
Molar Refractivity 76.27

Admin

Created at
-
Updated at
-