Bovine Metabolome Database: Showing metabocard for TG(20:0/13:0/a-13:0) (BMDB0067673)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:53 UTC

Update Date

2020-04-22 16:19:40 UTC

BMDB ID

BMDB0067673

Secondary Accession Numbers

BMDB67673

Metabolite Identification

Common Name

TG(20:0/13:0/a-13:0)

Description

TG(20:0/13:0/a-13:0) 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(20:0/13:0/a-13:0) is made up of one eicosanoyl(R1), one tridecanoyl(R2), and one 10-methyldodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Arachidoyl-2-tridecyloyl-3-anteisotridecanoyl-glycerol	HMDB
TG(46:0)	HMDB
Tag(20:0/13:0/a-13:0)	HMDB
Tag(46:0)	HMDB
Triacylglycerol(20:0/13:0/a-13:0)	HMDB
Triacylglycerol(46:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Eicosanoyl-2-animal fats-3-anteisotridecanoyl-glycerol	HMDB
Tracylglycerol(20:0/13:0/a-13:0)	HMDB
Tracylglycerol(46:0)	HMDB
1-Arachidonyl-2-tridecyloyl-3-anteisotridecanoyl-glycerol	HMDB
TG(20:0/13:0/a-13:0)	SMPDB

Chemical Formula

C₄₉H₉₄O₆

Average Molecular Weight

779.285

Monoisotopic Molecular Weight

778.705040747

IUPAC Name

(2S)-3-[(10-methyldodecanoyl)oxy]-2-(tridecanoyloxy)propyl icosanoate

Traditional Name

(2S)-3-[(10-methyldodecanoyl)oxy]-2-(tridecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC

InChI Identifier

InChI=1S/C49H94O6/c1-5-8-10-12-14-16-18-19-20-21-22-23-24-26-27-32-36-40-47(50)53-43-46(55-49(52)42-38-34-28-25-17-15-13-11-9-6-2)44-54-48(51)41-37-33-30-29-31-35-39-45(4)7-3/h45-46H,5-44H2,1-4H3/t45?,46-/m0/s1

InChI Key

HNSJJHOFAJLZQY-RIVVNBGWSA-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	10.45	ALOGPS
logP	17.88	ChemAxon
logS	-7.8	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	47	ChemAxon
Refractivity	232.04 m³·mol⁻¹	ChemAxon
Polarizability	104.49 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	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000990700-1f1a03d06602a5874faa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0493020200-26a2fb42cbed8b6a939b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0394010000-1f0c182c2cee63f71c43	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-4693000000-f04b6e8b03f58b52bddc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0090990900-b858e66275a01409a047	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4720130900-1f72a3242cb9649577dd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aba-9610013200-ab8afc884fce83d84826	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0592-9773011000-94fbf474cdedcc4245d2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0062240900-076a81501fe8f1151bc0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0193010000-d3cf1bf93d2e54e41629	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1294010000-ec26f4e91e0dfeef33f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0110990700-271af79f396228411837	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	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

HMDB0064292

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036324

KNApSAcK ID

Not Available

Chemspider ID

59665858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771923

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(20:0/13:0/a-13:0) (BMDB0067673)

Structure for BMDB0067673 (TG(20:0/13:0/a-13:0))