PG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))
PubChem CID
52927074
Structure
Molecular Formula
Synonyms
- PG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))
- 1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)
- LMGP04010809
Molecular Weight
849.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2011-06-09
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,45-46,49-50H,3-10,15-16,21,23,25,30-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-/t45-,46+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
NQMDTJJDDWNEKX-LYQBQTGTSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C48H81O10P
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
849.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.3
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
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
43
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
848.55673577 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
848.55673577 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
59
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1250
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
2
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
7
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)
290.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Egg (phosphatidylglycerol extract); Dataset: Ambiguous Lipids]
Lipids -> Ambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoglycerols [GP04] -> Diacylglycerophosphoglycerols [GP0401]
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Baker Lab, Chemistry Department, The University of North Carolina at Chapel HillPG(20:3_22:4)CCS Classification - Baker Labhttps://tarheels.live/bakerlab/
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics WorkbenchPG(22:4(7Z,10Z,13Z,16Z)/20:3(8Z,11Z,14Z))https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=18396
- Wikidata1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)https://www.wikidata.org/wiki/Q120312037
- PubChem
CONTENTS