Structure Database (LMSD)

Common Name
17-phenyl heptadecanoic acid
Systematic Name
17-phenyl-heptadecanoic acid
Synonyms
LM ID
LMFA01140069
Formula
C23H38O2
Exact Mass
Calculate m/z
346.28718
Sum Composition
FA 23:4
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arum korolkowii (#578871)
Magnoliopsida (#3398)
Phenyl-terminated fatty acids in seeds of various aroids.,
Phytochemistry, 2004
Pubmed ID: 15587707

String Representations

InChiKey (Click to copy)
KKRGPZLKDVBSJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H38O2/c24-23(25)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h13,15-16,19-20H,1-12,14,17-18,21H2,(H,24,25)
SMILES (Click to copy)
C(CC(=O)O)CCCCCCCCCCCCCCC1=CC=CC=C1

Other Databases

PubChem CID
53413389

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 17
Van der Waals Molecular Volume 390.22
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.17
Molar Refractivity 107.04

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Created at
-
Updated at
15th Feb 2021