PC(P-18:1(9Z)/20:2(11Z,14Z))
PubChem CID
53480815
Structure
Molecular Formula
Synonyms
- PC(P-18:1(9Z)/20:2(11Z,14Z))
- CHEBI:89462
- Q27161658
- 1-(1-enyl-oleoyl)-2-eicosadienoyl-sn-glycero-3-phosphocholine
Molecular Weight
796.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2011-11-09
- Modify:2025-01-18
Description
PC(P-18:1(9Z)/20:2(11Z,14Z)) is a glycerophosphocholine.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38,41,45H,6-13,15,17-19,24-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,23-21-,41-38-/t45-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
GWBOVQHRCURSPU-QMFAPAEZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C46H86NO7P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
796.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
14.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
795.61419108 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
795.61419108 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
94.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
55
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
4
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 2019.01.04)
Solid
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
All Tissues
- Extracellular
- Membrane
Disease
References
Disease
Pregnancy
References
The Merck Manual, 17th ed. Mark H. Beers, MD, Robert Berkow, MD, eds. Whitehouse Station, NJ: Merck Research Labs, 1999.
Disease
Obesity
References
Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
- ChEBIPC(P-18:1(9Z)/20:2(11Z,14Z))https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:89462
- 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/citingPC(P-18:1(9Z)/20:2(11Z,14Z))http://www.hmdb.ca/metabolites/HMDB0011316
- MarkerDBLICENSEThis work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.https://markerdb.ca/PC(P-18:1(9Z)/20:2(11Z,14Z))https://markerdb.ca/chemicals/4649
- Natural Product Activity and Species Source (NPASS)
- WikidataPC(P-18:1(9Z)/20:2(11Z,14Z))https://www.wikidata.org/wiki/Q27161658
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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