ContaminantDB: Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate)

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:24:03 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028356

Identification

Common Name

Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate)

Class

Small Molecule

Description

Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) is found in fats and oils. Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) is a minor component of sunflower and other vegetable oil

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,3-di-(9Z,12Z-octadecadienoic acid) 2-(9Z-octadecenoic acid)	Generator
9,12-Octadecadienoic acid 2-[(1-oxo-9-octadecenyl)oxy]-1,3-propanediyl ester	HMDB
a,A'-dilinoleoolein	HMDB
2-[(9E)-Octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₇H₁₀₀O₆

Average Molecular Mass

881.400 g/mol

Monoisotopic Mass

880.752 g/mol

CAS Registry Number

2190-22-9

IUPAC Name

2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+,30-27+

InChI Key

UDQCIYKUZOQISE-SIBCJXFASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.3e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	19.78	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	274.48 m³·mol⁻¹	ChemAxon
Polarizability	114.66 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	splash10-0002-0000000090-9db9af1b2aed84ebe94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-9db9af1b2aed84ebe94d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7k-0000099070-aedb15ebc627062e39c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-4091012560-0be501958fbda5789c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ks-2890001110-38d4a630353cde3b422d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v6r-2940002030-beddfed05f7edabb8938	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0023054090-4013460e11e5ac2091d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03gi-0095033010-8a411dc6650d174076ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004r-0089023000-92eca23c3abf368ec45f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-b4dbb72e481480e64ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-b4dbb72e481480e64ab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7k-0030099070-03ea44e9fe93a935db58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0090004040-8b9d01623058b7000b4e	Spectrum