1-Tridecanoyl-sn-glycero-3-phosphoethanolamine
PubChem CID
42607463
Structure
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.
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
IJTWJFQIBBDJJI-QGZVFWFLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H38NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Monoacylglycerophosphoethanolamines [GP0205]
Accession ID
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
License
CC BY
Accession ID
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
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IJTWJFQIBBDJJI-QGZVFWFLSA-N
- ChEBI
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MassBank Europe1-tridecanoyl-sn-glycero-3-phosphoethanolaminehttps://massbank.eu/MassBank/Result.jsp?inchikey=IJTWJFQIBBDJJI-QGZVFWFLSA-N
- Metabolomics Workbench
- Springer Nature
- Wikidata[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoatehttps://www.wikidata.org/wiki/Q76534865
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 478510529https://pubchem.ncbi.nlm.nih.gov/substance/478510529
CONTENTS