ContaminantDB: PGP(18:3(9Z,12Z,15Z)/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:25:59 UTC

Update Date

2016-11-09 01:22:27 UTC

Accession Number

CHEM041371

Identification

Common Name

PGP(18:3(9Z,12Z,15Z)/18:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid	Lipid Annotator, HMDB
PGP(36:3)	Lipid Annotator, HMDB
1-a-linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	Lipid Annotator, HMDB
PGP(18:3(9Z,12Z,15Z)/18:0)	Lipid Annotator
1-(9Z,12Z,15Z-octadeatrienoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	Lipid Annotator, HMDB
PGP(18:3/18:0)	Lipid Annotator, HMDB
1-alpha-Linolenoyl-2-stearoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)	HMDB
PGP(18:3n3/18:0)	HMDB
PGP(18:3W3/18:0)	HMDB
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₄₂H₇₈O₁₃P₂

Average Molecular Mass

853.008 g/mol

Monoisotopic Mass

852.492 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O

InChI Identifier

InChI=1S/C42H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,39-40,43H,3-4,6,8-10,12,14-16,18,20-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,13-11-,19-17-/t39-,40+/m0/s1

InChI Key

YIYLOIJYHDFGPQ-ZOIXFCGWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphates

Direct Parent

Phosphatidylglycerophosphates

Alternative Parents

Substituents

Diacylglycerophosphoglycerophosphate
Sn-glycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.00066 g/L	ALOGPS
logP	7.42	ALOGPS
logP	11.51	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	227.94 m³·mol⁻¹	ChemAxon
Polarizability	95.74 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ldr-1290062250-813a6e8c9b3b32f7528e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2292022110-f0a1ee96a7de45e127af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9485133300-16193d8d5ac408394078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-3090020020-9b067dab4ffdfd21b8db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9050000000-add0af5aeb5e5f1c2757	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9010000000-66115fd2c27315098ce3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3011008970-cc8cfd85c9e58db50a3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2300009700-ff709626824fe35cc898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-0231901000-2b8ee87eff31269b462b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000090-7c6ca3412dafd58f3fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ugj-9080171050-fe75ff6c7b51d2d1bba4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7092110000-973fb5b38e2c0f72f9f8	Spectrum