Structure Database (LMSD)

Common Name
19-phenyl-15E-nonadecenoic acid
Systematic Name
19-phenyl-15E-nonadecenoic acid
Synonyms
LM ID
LMFA01140077
Formula
C25H40O2
Exact Mass
Calculate m/z
372.30283
Sum Composition
FA 25:5
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)
FFXFMWOKFMTJFQ-PKNBQFBNSA-N
InChi (Click to copy)
InChI=1S/C25H40O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h9,11,15,17-18,21-22H,1-8,10,12-14,16,19-20,23H2,(H,26,27)/b11-9+
SMILES (Click to copy)
C1C=C(CCC/C=C/CCCCCCCCCCCCCC(O)=O)C=CC=1

Other Databases

CHEBI ID
187025
PubChem CID
134812129

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 422.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.72
Molar Refractivity 116.18

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Created at
-
Updated at
15th Feb 2021