ContaminantDB: PG(16:0/16:0)

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

Record Information

Version

1.0

Creation Date

2016-05-26 18:49:44 UTC

Update Date

2016-11-09 01:22:08 UTC

Accession Number

CHEM039788

Identification

Common Name

PG(16:0/16:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	ChEBI
1,2-Dihexadecanoylphosphatidylglycerol	ChEBI
1,2-Dipalmitoylphosphatidylglycerol	ChEBI
Dihexadecanoylphosphatidylglycerol	ChEBI
Dipalmitoylphosphatidylglycerol	ChEBI
GPG(16:0/16:0)	ChEBI
GPG(32:0)	ChEBI
PG(32:0)	ChEBI
Phosphatidylglycerol(16:0/16:0)	ChEBI
Phosphatidylglycerol(32:0)	ChEBI
1,2-Dihexadecanoyl-rac-glycero-3-phospho-(1'-rac-glycerol)	HMDB
1,2-Dipalmitoyl-rac-glycero-3-phosphoglycerol	HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phospho-(1'-glycerol)	HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phosphoglycerol	HMDB
Bacteriocin 28b protein, bacteria	HMDB
Bacteriocin 28b structural protein, bacteria	HMDB
BSS Protein, bacteria	HMDB
PG(16:0/16:0)	Lipid Annotator
1,2-Dipalmitoyl-glycero-3-phosphoglycerol	HMDB

Chemical Formula

C₃₈H₇₅O₁₀P

Average Molecular Mass

722.982 g/mol

Monoisotopic Mass

722.510 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1

InChI Key

BIABMEZBCHDPBV-MPQUPPDSSA-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

1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) (CHEBI:73205 )
Diacylglycerophosphoglycerols (LMGP04010986 )

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	0.00014 g/L	ALOGPS
logP	7.8	ALOGPS
logP	10.94	ChemAxon
logS	-6.7	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	40	ChemAxon
Refractivity	195.31 m³·mol⁻¹	ChemAxon
Polarizability	88 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 (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_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, Positive	splash10-06g0-4280921800-3812aaeaa5264b7d3996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ara-7392521200-d091073ee8d840756501	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6s-9252222000-d6d1efc378f0e4a795c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0abi-0190401300-0bf9848a378dc29fbf10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-5291201000-7a60f9a13e177a4222a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9020000000-ce91b99bb7a15906af4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000000900-328e530a2d2faa8d4262	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ai0-0191300900-4c157e4a88670f55e986	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0391300900-7b21b7f0292897a35d84	Spectrum