Bovine Metabolome Database: Showing metabocard for TG(8:0/8:0/8:0) (BMDB0011187)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:14:17 UTC

Update Date

2020-04-22 15:43:09 UTC

BMDB ID

BMDB0011187

Secondary Accession Numbers

BMDB11187

Metabolite Identification

Common Name

TG(8:0/8:0/8:0)

Description

TG(8:0/8:0/8:0), also known as tritg(8:0/8:0/8:0) or tg(8:0/8:0/8:0), belongs to the class of organic compounds known as tg(8:0/8:0/8:0)s. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(8:0/8:0/8:0) exists as a liquid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. TG(8:0/8:0/8:0) can be biosynthesized from DG(8:0/8:0/0:0) and octanoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(8:0/8:0/8:0) is involved in the metabolic pathway called de novo tg(8:0/8:0/8:0) biosynthesis TG(8:0/8:0/8:0) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriol trioctanoate	ChEBI
1,2,3-Trioctanoylglycerol	ChEBI
Axona	ChEBI
Caprylic acid triglyceride	ChEBI
Caprylic acid, 1,2,3-propanetriyl ester	ChEBI
Caprylic triglyceride	ChEBI
Caprylin	ChEBI
Glycerin tricaprylate	ChEBI
Glycerol tricaprylate	ChEBI
Glycerol trioctanoate	ChEBI
Glycerol trioctanoin	ChEBI
Glyceryl tricaprylate	ChEBI
Octanoic acid triglyceride	ChEBI
Octanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester	ChEBI
Octanoic acid, 1,2,3-propanetriyl ester	ChEBI
Tricaprilin	ChEBI
Tricaprylic glyceride	ChEBI
Tricaprylin	ChEBI
Tricapryloylglycerol	ChEBI
Tricaprylyl glycerin	ChEBI
Trioctanoylglyceride	ChEBI
Trioctanoylglycerol	ChEBI
1,2,3-Propanetriol trioctanoic acid	Generator
Caprylate triglyceride	Generator
Caprylate, 1,2,3-propanetriyl ester	Generator
Glycerin tricaprylic acid	Generator
Glycerol tricaprylic acid	Generator
Glycerol trioctanoic acid	Generator
Glyceryl tricaprylic acid	Generator
Octanoate triglyceride	Generator
Octanoate, 1,1',1''-(1,2,3-propanetriyl) ester	Generator
Octanoate, 1,2,3-propanetriyl ester	Generator
2-Ethylhexanoic acid, 1,2,3-propanetriyl ester	MeSH
Panasate 800	MeSH
Glyceryl trioctanoate	MeSH
Octanoic acid, 1,2,3- propanetriyl ester	MeSH
Triethylhexanoin	MeSH
Trioctanoin	MeSH
1-capryloyl-2-capryloyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
TAG(8:0/8:0/8:0)	Lipid Annotator, HMDB
TAG(24:0)	Lipid Annotator, HMDB
Tracylglycerol(24:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(24:0)	Lipid Annotator, HMDB
1-octanoyl-2-octanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(8:0/8:0/8:0)	Lipid Annotator, HMDB
TG(8:0/8:0/8:0)	Lipid Annotator, ChEBI

Chemical Formula

C₂₇H₅₀O₆

Average Molecular Weight

470.6823

Monoisotopic Molecular Weight

470.360739332

IUPAC Name

1,3-bis(octanoyloxy)propan-2-yl octanoate

Traditional Name

Rato

CAS Registry Number

538-23-8

SMILES

[H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC

InChI Identifier

InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

InChI Key

VLPFTAMPNXLGLX-UHFFFAOYSA-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

octanoate ester (CHEBI:76978 )
triglyceride (CHEBI:76978 )
Triacylglycerols (C13044 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.41	ALOGPS
logP	8.25	ChemAxon
logS	-6.9	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	26	ChemAxon
Refractivity	130.87 m³·mol⁻¹	ChemAxon
Polarizability	57.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-2ec19e7d19282502723b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-2ec19e7d19282502723b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0009700000-74eec0b6f556539a1960	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-b234d06f8a74d84a1ec8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-b234d06f8a74d84a1ec8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-0109700000-95dc0351f8ea2f8fc008	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-ed09fdff10743d8648cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000900000-ed09fdff10743d8648cd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uji-0909900000-7a2f04eb34118f1dfedd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0205900000-ebdc13d71ea6e7ed7fb3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ufs-3988600000-ab2ef16f12938610e275	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugj-5942000000-025420f6cf19090c67b7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-65c575fb46b6dd8d287c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000900000-65c575fb46b6dd8d287c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000900000-65c575fb46b6dd8d287c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00mo-0916400000-ec4e89b54212438d375c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-0901000000-d3d63ccae972b08be42a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-96575af340fc74287e24	View in MoNA