Structure Database (LMSD)

Common Name
21-phenyl heneicosanoic acid
Systematic Name
21-phenyl-heneicosanoic acid
Synonyms
LM ID
LMFA01140071
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Sum Composition
FA 27:4
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)
NTNZDKQMAVVRKI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)
SMILES (Click to copy)
C(CC(=O)O)CCCCCCCCCCCCCCCCCCC1=CC=CC=C1

Other Databases

CHEBI ID
186930
PubChem CID
134812124

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 21
Van der Waals Molecular Volume 459.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.73
Molar Refractivity 125.50

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Updated at
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