LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

N-oleoyl threonine

Systematic Name

N-(9Z-octadecenoyl)-threonine

Synonyms

LM ID

LMFA08020108

Formula

C₂₂H₄₁NO₄

Exact Mass

Calculate m/z

383.303559

Sum Composition

NAThr 18:1

Status

Curated

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)

NEMXEZCVUJCXDQ-PCXBEVNGSA-N

InChi (Click to copy)

InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21+/m1/s1

SMILES (Click to copy)

C[C@@H](O)[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)O

Other Databases

CHEBI ID

131695

PubChem CID

52922063

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 0

Aromatic Rings 0

Rotatable Bonds 18

Van der Waals Molecular Volume 427.40

Topological Polar Surface Area 86.63

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 5.55

Molar Refractivity 111.72

Admin

Created at

Updated at

19th Feb 2024