Bovine Metabolome Database: Showing metabocard for TG(i-20:0/12:0/i-21:0) (BMDB0067588)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:22:22 UTC

Update Date

2020-04-22 16:19:08 UTC

BMDB ID

BMDB0067588

Secondary Accession Numbers

BMDB67588

Metabolite Identification

Common Name

TG(i-20:0/12:0/i-21:0)

Description

TG(i-20:0/12:0/i-21:0) 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-20:0/12:0/i-21:0) is made up of one 18-methylnonadecanoyl(R1), one dodecanoyl(R2), and one 19-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-lauroyl-3-isoheneicosanoyl-glycerol	HMDB
TG(53:0)	HMDB
Tag(i-20:0/12:0/i-21:0)	HMDB
Tag(53:0)	HMDB
Triacylglycerol(i-20:0/12:0/i-21:0)	HMDB
Triacylglycerol(53:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Isoeicosanoyl-2-dodecanoyl-3-isoheneicosanoyl-glycerol	HMDB
Tracylglycerol(i-20:0/12:0/i-21:0)	HMDB
Tracylglycerol(53:0)	HMDB
TG(i-20:0/12:0/i-21:0)	SMPDB

Chemical Formula

C₅₆H₁₀₈O₆

Average Molecular Weight

877.474

Monoisotopic Molecular Weight

876.814591198

IUPAC Name

(2R)-2-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 19-methylicosanoate

Traditional Name

(2R)-2-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C56H108O6/c1-6-7-8-9-10-24-33-38-43-48-56(59)62-53(50-61-55(58)47-42-37-32-28-23-19-15-14-17-21-26-30-35-40-45-52(4)5)49-60-54(57)46-41-36-31-27-22-18-13-11-12-16-20-25-29-34-39-44-51(2)3/h51-53H,6-50H2,1-5H3/t53-/m1/s1

InChI Key

GILZGSTUQNLZKN-IONAWPRUSA-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	20.83	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	264.19 m³·mol⁻¹	ChemAxon
Polarizability	119.61 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	splash10-0006-0000000090-5eadbb46c778799e276c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-5eadbb46c778799e276c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-0000094030-b377327fec1e7b62459d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01tc-0229001010-10036da3360302dc9037	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vl-0139000000-bb4170d3f9415c6c0c9a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bwd-3439000000-dc7f2cd9d7de5e5895ce	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6611022190-1ff5c1eec0926b178e89	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400010210-fb11fc1d96d951b61124	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-8936000000-5c2e80937e39bcc2c9b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-f4fd270dd049b7d01144	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-f4fd270dd049b7d01144	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000090-f4fd270dd049b7d01144	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-c3037981a4362591929a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-c3037981a4362591929a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o0-0009099090-1e37f56f5933bc6f191d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-d1c164f2780f7955cd51	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-d1c164f2780f7955cd51	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-0000094030-8d208c3a996424b62815	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0016042090-647f2978b971bbcaea1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0259020000-dc6d2d752faa046b2efa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1229000000-c79cc5b43d80378b3378	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

HMDB0064207

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036241

KNApSAcK ID

Not Available

Chemspider ID

59665773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771839

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-20:0/12:0/i-21:0) (BMDB0067588)

Structure for BMDB0067588 (TG(i-20:0/12:0/i-21:0))