PC(20:3(5Z,8Z,11Z)/20:1(11Z))
PubChem CID
53478969
Structure
Molecular Formula
Synonyms
- PC(20:3(5Z,8Z,11Z)/20:1(11Z))
- 1-(5Z,8Z,11Z-eicosatrienoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine
- GPCho(20:3n9/20:1n9)
- GPCho(20:3w9/20:1w9)
- LMGP01012203
Molecular Weight
838.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2011-11-09
- Modify:2025-01-25
Description
PC(20:3(5Z,8Z,11Z)/20:1(11Z)) is a metabolite found in or produced by Saccharomyces cerevisiae.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,26,28,32,34,46H,6-19,24-25,27,29-31,33,35-45H2,1-5H3/b22-20-,23-21-,28-26-,34-32-/t46-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LUPUCKHJOGTAAZ-VXKXFZBGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C48H88NO8P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- PC(20:3(5Z,8Z,11Z)/20:1(11Z))
- 1-(5Z,8Z,11Z-eicosatrienoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine
- GPCho(20:3n9/20:1n9)
- GPCho(20:3w9/20:1w9)
- LMGP01012203
- PC(20:3n9/20:1n9)
- PC(20:3w9/20:1w9)
- Phosphatidylcholine(20:3n9/20:1n9)
- Phosphatidylcholine(20:3w9/20:1w9)
- 1-meadoyl-2-eicosenoyl-sn-glycero-3-phosphocholine
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
838.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
14.6
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
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
44
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
837.62475576 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
837.62475576 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
111 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
58
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1120
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
Lipids -> Glycerophospholipids [GP] -> Glycerophosphocholines [GP01] -> Diacylglycerophosphocholines [GP0101]
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)
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
- 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(20:3(5Z,8Z,11Z)/20:1(11Z))http://www.hmdb.ca/metabolites/HMDB0008374
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- MarkerDBLICENSEThis work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.https://markerdb.ca/PC(20:3(5Z,8Z,11Z)/20:1(11Z))https://markerdb.ca/chemicals/2666
- Metabolomics WorkbenchPC(20:3(5Z,8Z,11Z)/20:1(11Z))https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=14605
- Wikidata1-(5Z,8Z,11Z-eicosatrienoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholinehttps://www.wikidata.org/wiki/Q120303312
- Yeast Metabolome Database (YMDB)PC(20:3(5Z,8Z,11Z)/20:1(11Z))https://www.ymdb.ca/compounds/YMDB02098
- PubChem
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