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PE(P-18:0/22:4(7Z,10Z,13Z,16Z))

PubChem CID
52925094
Structure
PE(P-18:0/22:4(7Z,10Z,13Z,16Z))_small.png
Molecular Formula
Synonyms
  • PE(P-18:0/22:4(7Z,10Z,13Z,16Z))
  • 1-(1Z-octadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphoethanolamine
  • CHEBI:190172
  • LMGP02030061
  • PE(P-18:0/22:4)
Molecular Weight
780.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-06-09
  • Modify:
    2025-01-11
Description
PE(P-18:0/22:4(7Z,10Z,13Z,16Z)) is a glycerophosphoethanolamine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
PE(P-18:0/22:4(7Z,10Z,13Z,16Z)).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C45H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-,40-37-/t44-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

TVTRPEJBOGUHBJ-IKHSQHJKSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C45H82NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.3.3 Lipid Maps ID (LM_ID)

2.3.4 Metabolomics Workbench ID

2.3.5 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
780.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
42
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
779.58289095 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
779.58289095 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
117 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1010
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
5
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 2011.04.04)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Collision Cross Section

280.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Human bronchoalveolar lavage fluid (BALF); Dataset: Unambiguous Lipids]

3.3 Chemical Classes

3.3.1 Lipids

Lipids -> Unambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

5 Pharmacology and Biochemistry

5.1 Human Metabolite Information

5.1.1 Tissue Locations

  • All Tissues
  • Brain

5.1.2 Cellular Locations

  • Extracellular
  • Membrane

6 Literature

6.1 Consolidated References

7 Classification

7.1 ChEBI Ontology

7.2 LIPID MAPS Classification

7.3 CCS Classification - Baker Lab

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. Baker Lab, Chemistry Department, The University of North Carolina at Chapel Hill
    PE(P-18:0/22:4)
    CCS Classification - Baker Lab
    https://tarheels.live/bakerlab/
  2. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  3. ChEBI
  4. Human Metabolome Database (HMDB)
    LICENSE
    HMDB 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/citing
    PE(P-18:0/22:4(7Z,10Z,13Z,16Z))
    http://www.hmdb.ca/metabolites/HMDB0011391
  5. Metabolomics Workbench
  6. Wikidata
    1-(1Z-octadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycero-3-phosphoethanolamine
    https://www.wikidata.org/wiki/Q120307106
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS