Structure Database (LMSD)

Common Name
15-Phenylpentadecanoic acid
Systematic Name
15-Phenylpentadecanoic acid
Synonyms
LM ID
LMFA01140030
Formula
C21H34O2
Exact Mass
Calculate m/z
318.25588
Sum Composition
FA 21:4
Status
Active
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arum maculatum (#4458)
Magnoliopsida (#3398)
13-phenyltridecanoic acid in seed lipids of some aroids.,
Phytochemistry, 1997
Pubmed ID: 9212473

String Representations

InChiKey (Click to copy)
BKXIGVQZLPZYLM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCC1=CC=CC=C1)(=O)O

Other Databases

CHEBI ID
186236
PubChem CID
2737151
PlantFA ID
10533

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 355.62
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.39
Molar Refractivity 97.8

Admin

Created at
-
Updated at
20th Nov 2023