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PG(15:0/20:3(8Z,11Z,14Z))

PubChem CID
52926418
Structure
PG(15:0/20:3(8Z,11Z,14Z))_small.png
Molecular Formula
Synonyms
  • PG(15:0/20:3(8Z,11Z,14Z))
  • 1-pentadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phospho-(1'-sn-glycerol)
  • CHEBI:187129
  • LMGP04010153
  • [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Molecular Weight
759.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-06-09
  • Modify:
    2025-01-11
Description
PG(15:0/20:3(8Z,11Z,14Z)) is a phosphatidylglycerol.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
PG(15:0/20:3(8Z,11Z,14Z)).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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-/t38-,39+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

OJRIFOSFBHNDES-JCGFRRIZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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

2.2 Molecular Formula

C41H75O10P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 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
759.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
11.5
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
40
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
758.50978558 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
758.50978558 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
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
967
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
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 2011.04.04)

3.2 Experimental Properties

3.2.1 Collision Cross Section

273.1 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Sample Type: Egg (phosphatidylglycerol extract); Dataset: Ambiguous Lipids]

3.3 Chemical Classes

3.3.1 Lipids

Lipids -> Ambiguous Lipids
Lipids -> Glycerophospholipids [GP] -> Glycerophosphoglycerols [GP04] -> Diacylglycerophosphoglycerols [GP0401]

5 Literature

5.1 Consolidated References

6 Classification

6.1 ChEBI Ontology

6.2 LIPID MAPS Classification

6.3 CCS Classification - Baker Lab

6.4 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS