ContaminantDB: PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

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

Record Information

Version

1.0

Creation Date

2016-05-26 14:42:22 UTC

Update Date

2016-11-09 01:21:57 UTC

Accession Number

CHEM038883

Identification

Common Name

PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Aminoethoxy)[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₇H₈₄NO₈P

Average Molecular Mass

822.162 g/mol

Monoisotopic Mass

821.593 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2-aminoethoxy)[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid

Traditional Name

2-aminoethoxy((2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propoxy)phosphinic acid

SMILES

[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

InChI Identifier

InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,26,28,45H,3-10,15-16,21-25,27,29-44,48H2,1-2H3,(H,51,52)/b13-11+,14-12+,19-17+,20-18+,28-26+/t45-/m1/s1

InChI Key

INZAMRUTEGCNIK-NQFCMRKDSA-N

Chemical Taxonomy

Classification

Not classified

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	5.5e-05 g/L	ALOGPS
logP	9.37	ALOGPS
logP	13.09	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	242.6 m³·mol⁻¹	ChemAxon
Polarizability	98.91 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	splash10-0006-9022010020-07f38de613183855719d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9022001100-315d6c266f20b1f4de83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9045002100-7d990c0d4957af20fae7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ri-1119020120-81c75a2e5c58899deb98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n3-6419100000-2a74835d4fc2f3350897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9101000000-10c3d6c876344749fced	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

134738752

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z)) (CHEM038883)

Structure for CHEM038883: PE(22:2(13Z,16Z)/20:3(8Z,11Z,14Z))