ContaminantDB: PG(18:0/18:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 18:59:02 UTC

Update Date

2016-11-09 01:22:08 UTC

Accession Number

CHEM039816

Identification

Common Name

PG(18:0/18:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-dioctadecanoyl-rac-glycero-3-phospho-(1'-glycerol)	Lipid Annotator, HMDB
PG(18:0/18:0)	Lipid Annotator
1,2-distearoyl-rac-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
GPG(36:0)	Lipid Annotator, HMDB
Phosphatidylglycerol(36:0)	Lipid Annotator, HMDB
PG(36:0)	Lipid Annotator, HMDB
Phosphatidylglycerol(18:0/18:0)	Lipid Annotator, HMDB
1,2-dioctadecanoyl-rac-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
GPG(18:0/18:0)	Lipid Annotator, HMDB
Distearoyl phosphatidylglycerol, sodium	MeSH, HMDB
Distearoyl phosphatidylglycerol	MeSH, HMDB
1,2-Distearoylphosphatidylglycerol	MeSH, HMDB
DSPG	MeSH, HMDB
Distearoyl PPG	MeSH, HMDB

Chemical Formula

C₄₂H₈₃O₁₀P

Average Molecular Mass

779.090 g/mol

Monoisotopic Mass

778.572 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2R)-2,3-bis(octadecanoyloxy)propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

Traditional Name

(2R)-2,3-bis(octadecanoyloxy)propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

SMILES

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1

InChI Key

FVJZSBGHRPJMMA-IOLBBIBUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoglycerols (LMGP04010038 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.3e-05 g/L	ALOGPS
logP	8.6	ALOGPS
logP	12.72	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	213.71 m³·mol⁻¹	ChemAxon
Polarizability	96.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090310000-b84f86cbb760c5458832	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ta-4161712900-97d384b5e2bc7e084fd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-8294804400-016fb40d89618e2c85da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9056334100-83a883207809860d7b5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000900-12f36cf43a831fdf2bdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0060-0190310900-6fb8407c8b7c5743a8ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0060-0390310900-d66c4f1afe7f6940c10c	Spectrum