Bovine Metabolome Database: Showing metabocard for TG(i-15:0/i-21:0/i-19:0) (BMDB0084430)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:17:15 UTC

Update Date

2020-04-22 18:05:59 UTC

BMDB ID

BMDB0084430

Secondary Accession Numbers

BMDB84430

Metabolite Identification

Common Name

TG(i-15:0/i-21:0/i-19:0)

Description

TG(i-15:0/i-21:0/i-19:0) 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-15:0/i-21:0/i-19:0) is made up of one 13-methyltetradecanoyl(R1), one 19-methyleicosanoyl(R2), and one 17-methyloctadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-isoheneicosanoyl-3-isononadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(55:0)	Lipid Annotator, HMDB
TAG(i-15:0/i-21:0/i-19:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(i-15:0/i-21:0/i-19:0)	Lipid Annotator
Tracylglycerol(i-15:0/i-21:0/i-19:0)	Lipid Annotator, HMDB
Tracylglycerol(55:0)	Lipid Annotator, HMDB
TG(55:0)	Lipid Annotator, HMDB

Chemical Formula

C₅₈H₁₁₂O₆

Average Molecular Weight

905.528

Monoisotopic Molecular Weight

904.845891326

IUPAC Name

(2R)-1-[(17-methyloctadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl 19-methylicosanoate

Traditional Name

(2R)-1-[(17-methyloctadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-15-11-8-7-9-13-18-24-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-25-19-22-28-34-40-46-54(5)6)50-62-56(59)47-41-35-29-23-17-14-10-12-16-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m1/s1

InChI Key

LLQCTDNKMKOOIJ-KZRJWCEASA-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	10.32	ALOGPS
logP	21.56	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	54	ChemAxon
Refractivity	273.34 m³·mol⁻¹	ChemAxon
Polarizability	123.31 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	splash10-00di-0000000009-e70e5c7e6252f8ee8c86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-e70e5c7e6252f8ee8c86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-0000049003-14a6449c62246ebfd87e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-03016e1fa888e42abf74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-03016e1fa888e42abf74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ea-0090099009-cf98a91eedafdfc5f919	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-8534022119-ee466ae59afd8d03eae8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9314011210-04845725d7b2046d0928	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8649000100-e1e3b430e9580262152b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-c705e8a6fbb38d1be275	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-c705e8a6fbb38d1be275	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-0010049003-e16b2af841d927f7b996	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0064033009-c8a02c443a00cef36823	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0059001000-011cce6c3a880a3a1a7b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbe-2097010000-6f8a95757defee3c8532	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	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

HMDB0103043

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB074867

KNApSAcK ID

Not Available

Chemspider ID

74866986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811194

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-15:0/i-21:0/i-19:0) (BMDB0084430)

Structure for BMDB0084430 (TG(i-15:0/i-21:0/i-19:0))