LIPID MAPS

Structure Database (LMSD)

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Common Name

N-palmitoyl isoleucine

Systematic Name

N-hexadecanoyl-isoleucine

Synonyms

LM ID

LMFA08020112

Formula

C₂₂H₄₃NO₃

Exact Mass

Calculate m/z

369.324294

Sum Composition

NAIle 16:0

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

DOI: 10.1194/jlr.M900198-JLR200

String Representations

InChiKey (Click to copy)

NGYZAEAXQQNUBZ-FPOVZHCZSA-N

InChi (Click to copy)

InChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1

SMILES (Click to copy)

C(C)[C@H](C)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID

165554

PubChem CID

14993927

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 0

Aromatic Rings 0

Rotatable Bonds 18

Van der Waals Molecular Volume 421.25

Topological Polar Surface Area 66.40

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 6.37

Molar Refractivity 109.85

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Created at

Updated at

19th Feb 2024