Bovine Metabolome Database: Showing metabocard for TG(i-20:0/a-17:0/i-13:0) (BMDB0067520)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:21:10 UTC

Update Date

2020-04-22 16:18:42 UTC

BMDB ID

BMDB0067520

Secondary Accession Numbers

BMDB67520

Metabolite Identification

Common Name

TG(i-20:0/a-17:0/i-13:0)

Description

TG(i-20:0/a-17:0/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(i-20:0/a-17:0/i-13:0) is made up of one 18-methylnonadecanoyl(R1), one 14-methylhexadecanoyl(R2), and one 11-methyldodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-anteisoheptadecanoyl-3-isotridecanoyl-glycerol	HMDB
TG(50:0)	HMDB
Tag(i-20:0/a-17:0/i-13:0)	HMDB
Tag(50:0)	HMDB
Triacylglycerol(i-20:0/a-17:0/i-13:0)	HMDB
Triacylglycerol(50:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(i-20:0/a-17:0/i-13:0)	HMDB
Tracylglycerol(50:0)	HMDB
TG(i-20:0/a-17:0/i-13:0)	SMPDB

Chemical Formula

C₅₃H₁₀₂O₆

Average Molecular Weight

835.393

Monoisotopic Molecular Weight

834.767641004

IUPAC Name

(2S)-3-[(11-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 18-methylnonadecanoate

Traditional Name

(2S)-3-[(11-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C53H102O6/c1-7-49(6)41-35-29-23-17-14-15-19-25-32-38-44-53(56)59-50(46-58-52(55)43-37-31-26-20-22-28-34-40-48(4)5)45-57-51(54)42-36-30-24-18-13-11-9-8-10-12-16-21-27-33-39-47(2)3/h47-50H,7-46H2,1-6H3/t49?,50-/m0/s1

InChI Key

OSMYTNZFCDCJLK-GOOVXGPGSA-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	10.28	ALOGPS
logP	19.34	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	49	ChemAxon
Refractivity	250.34 m³·mol⁻¹	ChemAxon
Polarizability	112.59 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	splash10-0udi-0000000090-1588421d9f01dd529931	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-1588421d9f01dd529931	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-0000094030-57d52fcf83c522c9e28e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0393020010-e2166bfd6dd5e4d57708	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0295000000-6e5b0ef9d2e528a5e5db	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2292000000-0615e363d552a308bd25	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-388332d7b7282853ecb1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-388332d7b7282853ecb1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xr-0010094030-72eff09d088987dd59b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0053051090-c7d741ad4db2858ba951	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-0094010000-db468896716929b2ce5f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1195010000-5fa8577424bbaa424ea0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4450022190-cea696bcdd8dee7e39c8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9530013010-21f8e376836f25c23115	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pba-7596003000-7094cf59ff642cfd37b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-223de51541149b3b0ccd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-90be60e04864d07f44ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-90be60e04864d07f44ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fu-0040090040-5260ff9ff9df9d8af529	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

HMDB0064139

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036173

KNApSAcK ID

Not Available

Chemspider ID

59665706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771773

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(i-20:0/a-17:0/i-13:0) (BMDB0067520)

Structure for BMDB0067520 (TG(i-20:0/a-17:0/i-13:0))