Structure Database (LMSD)

Common Name
N-stearoyl phenylalanine
Systematic Name
N-octadecanoyl-phenylalanine
Synonyms
LM ID
LMFA08020093
Status
Active
Exact Mass
Calculate m/z
431.339944
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
PHZQULSGYVCYNC-VWLOTQADSA-N
InChi (Click to copy)
InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
SMILES (Click to copy)
C1(C=CC=CC=1)C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Identification of endogenous acyl amino acids based on a targeted lipidomics approach.,
J Lipid Res, 2010
Pubmed ID: 19584404

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 1
Aromatic Rings 1
Rotatable Bonds 20
Van der Waals Molecular Volume 476.57
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.35
Molar Refractivity 129.77

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Created at
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Updated at
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