Bovine Metabolome Database: Showing metabocard for TG(a-25:0/a-25:0/12:0)[rac] (BMDB0073804)

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

Record Information

Version

1.0

Creation Date

2020-03-05 23:07:16 UTC

Update Date

2020-05-21 16:29:20 UTC

BMDB ID

BMDB0073804

Secondary Accession Numbers

BMDB73804

Metabolite Identification

Common Name

TG(a-25:0/a-25:0/12:0)[rac]

Description

TG(a-25:0/a-25:0/12:0) 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(a-25:0/a-25:0/12:0) is made up of one 22-methyltetracosanoyl(R1), one 22-methyltetracosanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-anteisopentacosanoyl-2-anteisopentacosanoyl-3-lauroyl-glycerol	SMPDB, HMDB
TG(a-25:0/a-25:0/12:0)	SMPDB, HMDB
TG(62:0)	SMPDB, HMDB
Tag(a-25:0/a-25:0/12:0)	SMPDB, HMDB
Tag(62:0)	SMPDB, HMDB
Triacylglycerol(a-25:0/a-25:0/12:0)	SMPDB, HMDB
Triacylglycerol(62:0)	SMPDB, HMDB
Triacylglycerol	SMPDB, HMDB
Triglyceride	SMPDB, HMDB
1-anteisopentacosanoyl-2-anteisopentacosanoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(62:0)	Lipid Annotator, HMDB
TG(a-25:0/a-25:0/12:0)[rac]	Lipid Annotator
Tracylglycerol(a-25:0/a-25:0/12:0)	Lipid Annotator, HMDB

Chemical Formula

C₆₅H₁₂₆O₆

Average Molecular Weight

1003.717

Monoisotopic Molecular Weight

1002.955441777

IUPAC Name

(2R)-1-(dodecanoyloxy)-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate

Traditional Name

(2R)-1-(dodecanoyloxy)-3-[(22-methyltetracosanoyl)oxy]propan-2-yl 22-methyltetracosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C65H126O6/c1-6-9-10-11-12-33-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-28-24-20-16-14-18-22-26-30-35-39-44-49-54-61(5)8-3)59-70-64(67)56-51-46-41-36-31-27-23-19-15-13-17-21-25-29-34-38-43-48-53-60(4)7-2/h60-62H,6-59H2,1-5H3/t60?,61?,62-/m1/s1

InChI Key

HJNCNWXEPIQLLJ-DNNZCEDHSA-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	10.59	ALOGPS
logP	24.83	ChemAxon
logS	-8	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	62	ChemAxon
Refractivity	305.6 m³·mol⁻¹	ChemAxon
Polarizability	138.64 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-9000000000-69bd24ab47303770fe94	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-69bd24ab47303770fe94	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-7000009090-711bbff2ad8bc6d27fae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-2c00a32445aeeabcfadb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-2c00a32445aeeabcfadb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-2c00a32445aeeabcfadb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-c3905003dbbe1f31ea39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-c3905003dbbe1f31ea39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a70-9009009090-03016392471906db2229	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9304205020-fc1778d5e4767d08eeda	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1323902010-7cbdf071bde05095dc03	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5a-2619502000-a3896b7d592815566cab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-9101002002-4237818e96c60056249a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0q2a-9005011016-6312cf0678d2fd853176	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00r6-3918400010-b915f8af2007f06d1408	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-86f13eebfcd113d0e408	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-86f13eebfcd113d0e408	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uk9-7101009090-b1ddffb104db0ea801ac	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

HMDB0070427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB042428

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

131777377

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(a-25:0/a-25:0/0:0) + Lauroyl-CoA → TG(a-25:0/a-25:0/12:0)[rac] + Coenzyme A	details

Showing metabocard for TG(a-25:0/a-25:0/12:0)[rac] (BMDB0073804)

Structure for BMDB0073804 (TG(a-25:0/a-25:0/12:0)[rac])

Enzymes

Reactions