ContaminantDB: Triparinarin

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:40:19 UTC

Update Date

2016-11-09 01:19:16 UTC

Accession Number

CHEM031464

Identification

Common Name

Triparinarin

Class

Small Molecule

Description

Triparinarin is isolated from the seed fat of Parinarium laurinium.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[(9E,11E,13E,15E)-Octadeca-9,11,13,15-tetraenoyloxy]-3-[(9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]propan-2-yl (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid	HMDB

Chemical Formula

C₅₇H₈₆O₆

Average Molecular Mass

867.289 g/mol

Monoisotopic Mass

866.642 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]-3-[(9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]propan-2-yl (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

Traditional Name

1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]-3-[(9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyloxy]propan-2-yl (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate

SMILES

CC\C=C\C=C\C=C\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC

InChI Identifier

InChI=1S/C57H86O6/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/h7-30,54H,4-6,31-53H2,1-3H3/b10-7+,11-8+,12-9+,16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26+,30-27-

InChI Key

BSOKWTTWQNVYKF-KQWCLDJMSA-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	1.1e-05 g/L	ALOGPS
logP	9.21	ALOGPS
logP	17.25	ChemAxon
logS	-7.9	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	44	ChemAxon
Refractivity	282.3 m³·mol⁻¹	ChemAxon
Polarizability	111.84 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	splash10-001i-0000000090-9418bbf97932bb8d178a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-9418bbf97932bb8d178a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-0000090070-08074e998c8b317b34c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3220010690-8b30b85f93f7ac08bc0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-5120000960-d288d23b4b12b2b20742	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053i-4190054880-035c13a5a39245bbfb38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-3136f1017ecc94e9de4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-3136f1017ecc94e9de4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00f2-0090090090-ef4101e69ec33a73b31d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2167091070-21f2f402969d662e09f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0069041000-7bebb5eeeb9a2d1564b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gk9-0079022130-9844f11cad35cccb8015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-5ac9768ebd2eb5949c76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-5ac9768ebd2eb5949c76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-0010090070-8d58ec80be4aa1310c8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-cdbb6e6a32898a260c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-cdbb6e6a32898a260c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-cdbb6e6a32898a260c81	Spectrum