An official website of the United States government

1-(9Z-tetradecenoyl)-2-(11Z-docosenoyl)-glycero-3-phospho-(1'-sn-glycerol)

PubChem CID
52926400
Structure
1-(9Z-tetradecenoyl)-2-(11Z-docosenoyl)-glycero-3-phospho-(1'-sn-glycerol)_small.png
Molecular Formula
Synonyms
  • PG(14:1(9Z)/22:1(11Z))
  • 1-(9Z-tetradecenoyl)-2-(11Z-docosenoyl)-glycero-3-phospho-(1'-sn-glycerol)
  • LMGP04010135
Molecular Weight
775.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-06-09
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(9Z-tetradecenoyl)-2-(11Z-docosenoyl)-glycero-3-phospho-(1'-sn-glycerol).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-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-14-12-10-8-6-4-2/h10,12,18-19,39-40,43-44H,3-9,11,13-17,20-38H2,1-2H3,(H,47,48)/b12-10-,19-18-/t39-,40+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

CYYXTKQWVDFHKU-DZBISSLWSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@H](CO)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C42H79O10P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Lipid Maps ID (LM_ID)

2.3.2 Metabolomics Workbench ID

2.3.3 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
775.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.5
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
42
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
774.54108571 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
774.54108571 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
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
941
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
2
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

284.7 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with phosphatidylcholines (ESI+) and phosphatidylethanolamines (ESI-)]

274.3 Ų [M-H]- [CCS Type: TW; Method: calibrated with phosphatidylcholines (ESI+) and phosphatidylethanolamines (ESI-)]

288.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

286 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

281.9 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

282.3 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

274.9 Ų [M-H]- [CCS Type: TW; Method: calibrated with phosphatidylcholines (ESI+) and phosphatidylethanolamines (ESI-)]

3.3 Chemical Classes

3.3.1 Lipids

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

5 Literature

5.1 Consolidated References

6 Classification

6.1 LIPID MAPS Classification

6.2 CCSBase Classification

7 Information Sources

CONTENTS