Structure Database (LMSD)

Common Name
7-phenyl heptanoic acid
Systematic Name
7-phenyl-heptanoic acid
Synonyms
LM ID
LMFA01140063
Formula
C13H18O2
Exact Mass
Calculate m/z
206.13068
Sum Composition
FA 13:4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]

Biological Context

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arisaema wilsonii (#228852)
Magnoliopsida (#3398)
Phenyl-terminated fatty acids in seeds of various aroids.,
Phytochemistry, 2004
Pubmed ID: 15587707

String Representations

InChiKey (Click to copy)
ZVSXKFNTWOIGJI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H18O2/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2,(H,14,15)
SMILES (Click to copy)
C1(=CC=CC=C1)CCCCCCC(=O)O

Other Databases

CHEBI ID
193307
PubChem CID
520987
PDB ID
XXC

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 217.22
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.26
Molar Refractivity 60.87

Admin

Created at
-
Updated at
15th Feb 2021