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1-Tridecanoyl-sn-glycero-3-phosphoethanolamine

PubChem CID
42607463
Structure
1-Tridecanoyl-sn-glycero-3-phosphoethanolamine_small.png
Molecular Formula
Synonyms
  • 1-tridecanoyl-sn-glycero-3-phosphoethanolamine
  • PE(13:0/0:0)
  • lysoPE 13:0
  • CHEBI:168242
  • LMGP02050007
Molecular Weight
411.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-06-10
  • Modify:
    2025-02-01
Description
PE(13:0/0:0) is a 1-acyl-sn-glycero-3-phosphoethanolamine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Tridecanoyl-sn-glycero-3-phosphoethanolamine.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IJTWJFQIBBDJJI-QGZVFWFLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H38NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
411.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
20
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
411.23858955 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
411.23858955 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
128 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
409
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

3.2 Chemical Classes

3.2.1 Lipids

Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Monoacylglycerophosphoethanolamines [GP0205]

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 12
View All
Authors
da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
Instrument
Agilent 6560 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20 eV
Fragmentation Mode
CID
Column Name
Direct injection
Retention Time
0.180 min
Precursor m/z
412.2459
Precursor Adduct
[M+H]+
Top 5 Peaks

271.2267 999

272.2298 115

81.0694 98

215.1999 79

155.0098 74

Thumbnail
Thumbnail
License
CC BY
2 of 12
View All
Authors
da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
Instrument
Agilent 6560 QTOF
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10 eV
Fragmentation Mode
CID
Column Name
Direct injection
Retention Time
0.180 min
Precursor m/z
412.2459
Precursor Adduct
[M+H]+
Top 5 Peaks

271.2275 999

412.2458 105

272.231 100

394.2355 59

155.0105 41

Thumbnail
Thumbnail
License
CC BY

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 WIPO PATENTSCOPE

9 Classification

9.1 ChEBI Ontology

9.2 LIPID MAPS Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS