Bovine Metabolome Database: Showing metabocard for TG(20:0/19:0/i-13:0) (BMDB0067573)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:22:06 UTC

Update Date

2020-04-22 16:19:02 UTC

BMDB ID

BMDB0067573

Secondary Accession Numbers

BMDB67573

Metabolite Identification

Common Name

TG(20:0/19:0/i-13:0)

Description

TG(20:0/19:0/i-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(20:0/19:0/i-13:0) is made up of one eicosanoyl(R1), one nonadecanoyl(R2), and one 11-methyldodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Arachidoyl-2-nonadecyloyl-3-isotridecanoyl-glycerol	HMDB
TG(52:0)	HMDB
Tag(20:0/19:0/i-13:0)	HMDB
Tag(52:0)	HMDB
Triacylglycerol(20:0/19:0/i-13:0)	HMDB
Triacylglycerol(52:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Eicosanoyl-2-nonadecanoyl-3-isotridecanoyl-glycerol	HMDB
1-Arachidonyl-2-nonadecanoyl-3-isotridecanoyl-glycerol	HMDB
Tracylglycerol(52:0)	HMDB
Tracylglycerol(20:0/19:0/i-13:0)	HMDB
TG(20:0/19:0/i-13:0)	SMPDB

Chemical Formula

C₅₅H₁₀₆O₆

Average Molecular Weight

863.447

Monoisotopic Molecular Weight

862.798941133

IUPAC Name

(2S)-3-[(11-methyldodecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate

Traditional Name

(2S)-3-[(11-methyldodecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C55H106O6/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-34-38-42-46-53(56)59-49-52(50-60-54(57)47-43-39-36-32-33-37-41-45-51(3)4)61-55(58)48-44-40-35-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h51-52H,5-50H2,1-4H3/t52-/m0/s1

InChI Key

FPJKXXVLCINQLE-MPLRIKRWSA-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	10.55	ALOGPS
logP	20.54	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	53	ChemAxon
Refractivity	259.64 m³·mol⁻¹	ChemAxon
Polarizability	117.68 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	splash10-001i-0000000090-0b297ecc356d1befc4b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-0b297ecc356d1befc4b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0x6t-0000094030-df6e49186da14b31e975	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-0393020010-546b10e04614a9fbfe4b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0295010000-d3cd7169355ddf1be832	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-3292000000-3ef78460026764e587f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-93d8699dad5e4e368621	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hft-0010094030-a466bf9a4c67f92fab75	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1faf87895f2770b7ee12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0600-0040090040-a73549972d351ed9fdb0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0044051090-fee1c65ff11cfad7e957	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0059010000-3ac849eee1dc3ee802de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2189010000-9b6496bc7489fd5b979a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-07226c06cd19fb8c921b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5350022190-ad11bbf066ea57043c1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac0-9340010110-b3c527cad2664fee2dbe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9485102000-b61df4879bfa1399c9e0	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

HMDB0064192

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036226

KNApSAcK ID

Not Available

Chemspider ID

59665758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771824

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(20:0/19:0/i-13:0) (BMDB0067573)

Structure for BMDB0067573 (TG(20:0/19:0/i-13:0))