Bovine Metabolome Database: Showing metabocard for TG(8:0/17:0/12:0) (BMDB0075548)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

1.0

Creation Date

2020-03-06 04:00:37 UTC

Update Date

2020-05-21 16:29:15 UTC

BMDB ID

BMDB0075548

Secondary Accession Numbers

BMDB75548

Metabolite Identification

Common Name

TG(8:0/17:0/12:0)

Description

TG(8:0/17:0/12:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(8:0/17:0/12:0) is made up of one octanoyl(R1), one heptadecanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-capryloyl-2-margaroyl-3-lauroyl-glycerol	SMPDB, HMDB
TG(37:0)	SMPDB, HMDB
Tag(8:0/17:0/12:0)	SMPDB, HMDB
Tag(37:0)	SMPDB, HMDB
Triacylglycerol(8:0/17:0/12:0)	SMPDB, HMDB
Triacylglycerol(37:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
TG(8:0/17:0/12:0)	SMPDB
1-capryloyl-2-margaroyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
TAG(8:0/17:0/12:0)	Lipid Annotator
Triacylglycerol	Lipid Annotator
TG(37:0)	Lipid Annotator
Tracylglycerol(8:0/17:0/12:0)	Lipid Annotator, HMDB
Tracylglycerol(37:0)	Lipid Annotator, HMDB
TAG(37:0)	Lipid Annotator
1-octanoyl-2-heptadecanoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB

Chemical Formula

C₄₀H₇₆O₆

Average Molecular Weight

653.042

Monoisotopic Molecular Weight

652.564190167

IUPAC Name

(2S)-1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl heptadecanoate

Traditional Name

(2S)-1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl heptadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H76O6/c1-4-7-10-13-15-17-18-19-20-21-23-25-28-31-34-40(43)46-37(35-44-38(41)32-29-26-12-9-6-3)36-45-39(42)33-30-27-24-22-16-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m0/s1

InChI Key

ZYWQSOLEZQXHHY-QNGWXLTQSA-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

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

Physical Properties

State

Not Available

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	9.9	ALOGPS
logP	14.03	ChemAxon
logS	-7.7	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	39	ChemAxon
Refractivity	190.68 m³·mol⁻¹	ChemAxon
Polarizability	85.65 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-8d8907236cfd009543c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-8d8907236cfd009543c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-0009997000-a63290c91184766b0ff9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0924138000-133f73d8191f5b33c06c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0791010000-abec09d4f7c7afc85813	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-1950000000-ad7d2ab869b93b84b3be	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-9bde11b090a503ef16df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-9bde11b090a503ef16df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bti-0099099000-03ae4102cf60f9e6b883	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3331119000-2d00a3e64514ed23f747	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-7790143000-7df97419541d59033cd6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbe-9443000000-9028e713fbd8a43de8a1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-965e7bb2ea6773dca7dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-965e7bb2ea6773dca7dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgi-0319997000-e1df7f69bad9e981fde9	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0072176

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB044177

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131778975

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Diacylglycerol O-acyltransferase 1

General function:: Not Available
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:: DGAT1
Uniprot ID:: Q8MK44
Molecular weight:: 55602.0

Reactions

DG(8:0/17:0/0:0) + Lauroyl-CoA → TG(8:0/17:0/12:0) + Coenzyme A	details

Showing metabocard for TG(8:0/17:0/12:0) (BMDB0075548)

Structure for BMDB0075548 (TG(8:0/17:0/12:0))

Enzymes

Reactions