LysoPE(0:0/18:3(9Z,12Z,15Z))
PubChem CID
53480928
Structure
Molecular Formula
Synonyms
- LysoPE(0:0/18:3(9Z,12Z,15Z))
- (2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid
- LysoPE(0:0/18:3n3)
- LysoPE(0:0/18:3w3)
- CHEBI:145259
Molecular Weight
475.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-11-09
- Modify:2025-02-01
Description
PE(0:0/18:3(9Z,12Z,15Z)) is a PE(0:0/18:3).
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h3-4,6-7,9-10,22,25H,2,5,8,11-21,24H2,1H3,(H,27,28)/b4-3-,7-6-,10-9-/t22-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
JGWWMNVPHKMUCV-WOBXFXBNSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H42NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- LysoPE(0:0/18:3(9Z,12Z,15Z))
- (2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid
- LysoPE(0:0/18:3n3)
- LysoPE(0:0/18:3w3)
- CHEBI:145259
- Lyso-PE(0:0/18:3n3)
- Lyso-PE(0:0/18:3w3)
- LMGP02050043
- LPE(0:0/18:3n3)
- LPE(0:0/18:3w3)
- Lysophosphatidylethanolamine(0:0/18:3n3)
- Lysophosphatidylethanolamine(0:0/18:3w3)
- LysoPE 0:0/18:3(9Z,12Z,15Z)
- LPE 0:0/18:3(9Z,12Z,15Z)
- LPE(0:0/18:3(9Z,12Z,15Z))
- PE 0:0/18:3(9Z,12Z,15Z)
- PE(0:0/18:3(9Z,12Z,15Z))
- Q63409040
- 1-hydroxy-2-a-linolenoyl-sn-glycero-3-phosphoethanolamine
- 1-hydroxy-2-alpha-linolenoyl-sn-glycero-3-phosphoethanolamine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
475.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.1
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
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
475.26988968 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
475.26988968 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
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
593
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
3
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 2011.09.13)
Solid
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Monoacylglycerophosphoethanolamines [GP0205]
Spectra ID
Ionization Mode
Positive
Top 5 Peaks
277.218 100
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
36 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
1250.4 sec
Precursor m/z
474.261
Precursor Adduct
[M-H]-
Top 5 Peaks
277.218 999
License
CC BY-NC-SA
Accession ID
Authors
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
Instrument
Bruker impact HD
Instrument Type
LC-ESI-QTOF
MS Level
MS
Ionization Mode
NEGATIVE
Ionization
ESI
Collision Energy
10 eV
Column Name
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
Retention Time
1250.4 sec
Top 5 Peaks
474.2641 999
475.2664 275
542.251 97
277.2174 81
949.5325 81
License
CC BY-NC-SA
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)
All Tissues
- Extracellular
- Membrane
- ChEBIPE(0:0/18:3(9Z,12Z,15Z))https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:145259
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingLysoPE(0:0/18:3(9Z,12Z,15Z))http://www.hmdb.ca/metabolites/HMDB0011479HMDB0011479_msms_2258084https://hmdb.ca/metabolites/HMDB0011479#spectra
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MassBank Europe1-Hydroxy-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine (NMR)https://massbank.eu/MassBank/Result.jsp?inchikey=JGWWMNVPHKMUCV-WOBXFXBNSA-N
- Metabolomics WorkbenchLysoPE(0:0/18:3(9Z,12Z,15Z))https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=41322
- Wikidata[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoatehttps://www.wikidata.org/wiki/Q63409040
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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