Structure Database (LMSD)

Common Name
13-Phenyltridecanoic acid
Systematic Name
13-Phenyltridecanoic acid
Synonyms
LM ID
LMFA01140025
Formula
C19H30O2
Exact Mass
Calculate m/z
290.22458
Sum Composition
FA 19:4
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)
JVPLVXRNWLOHML-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H30O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2,(H,20,21)
SMILES (Click to copy)
C(O)(=O)CCCCCCCCCCCCC1=CC=CC=C1

Other Databases

PubChem CID
10541544
PlantFA ID
10515

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 321.02
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.60
Molar Refractivity 88.57

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Created at
-
Updated at
20th Nov 2023