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

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:09:50 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025136

Identification

Common Name

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

Class

Small Molecule

Description

Glycerol 1,3-di-(9Z-octadecenoate) 2-octadecanoate is found in fats and oils. Glycerol 1,3-di-(9Z-octadecenoate) 2-octadecanoate 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-octadecenoic acid) 2-octadecanoic acid	Generator
2-chloro-N-(1-Phenylpropyl)-acetamide	HMDB
2-chloro-N-(1-Phenylpropyl)acetamide	HMDB
2-chloro-N-(alpha-Ethylbenzyl)-acetamide	HMDB
a,A'-dioleostearin	HMDB
Acetamide, 2-chloro-N-(alpha-ethylbenzyl)- (8ci)	HMDB
Glycerol 2-octadecanoate 1,3-di-(9Z-octadecenoate)	HMDB
N-(alpha-Ethylbenzyl)-chloroacetamide	HMDB
3-[(9E)-Octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₇H₁₀₆O₆

Average Molecular Mass

887.448 g/mol

Monoisotopic Mass

886.799 g/mol

CAS Registry Number

29590-02-1

IUPAC Name

3-[(9E)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

3-[(9E)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoate

SMILES

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

InChI Identifier

InChI=1S/C57H106O6/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/h25-26,28-29,54H,4-24,27,30-53H2,1-3H3/b28-25+,29-26+

InChI Key

KGSBKZXRGYMKBT-XQHINZDJSA-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
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	7.6e-06 g/L	ALOGPS
logP	10.75	ALOGPS
logP	20.87	ChemAxon
logS	-8.1	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	54	ChemAxon
Refractivity	271.13 m³·mol⁻¹	ChemAxon
Polarizability	119.51 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	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-70e685ff5f2b2b2a616e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-0000009030-0d64ba92005fb94d40c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-e6a1831b611ff124b318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0041015090-d8a83d6e123c5b2809b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0092011000-13215f9ac611a5e8a568	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1096003000-2749dbb42769f42a1cf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-f5c46038847a5de9a350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p6-0090004040-6d69e3c56f6ec8ca75cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-0f0a8c9c475c5b25cbc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zg0-0010009030-9af23d2f6cc6febff06f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05n0-1190004270-0285760a89520d820be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-2690001110-ed0a1d77e519538a9b90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lla-6983000000-3a8ac8aa9ab283f0f1f7	Spectrum