Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-14:0/i-14:0) (BMDB0067592)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:22:26 UTC

Update Date

2020-04-22 16:19:09 UTC

BMDB ID

BMDB0067592

Secondary Accession Numbers

BMDB67592

Metabolite Identification

Common Name

TG(i-20:0/i-14:0/i-14:0)

Description

TG(i-20:0/i-14:0/i-14:0) 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/i-14:0/i-14:0) is made up of one 18-methylnonadecanoyl(R1), one 12-methyltridecanoyl(R2), and one 12-methyltridecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isotetradecanoyl-3-isotetradecanoyl-glycerol	HMDB
TG(48:0)	HMDB
Tag(i-20:0/i-14:0/i-14:0)	HMDB
Tag(48:0)	HMDB
Triacylglycerol(i-20:0/i-14:0/i-14:0)	HMDB
Triacylglycerol(48:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(48:0)	HMDB
Tracylglycerol(i-20:0/i-14:0/i-14:0)	HMDB
TG(i-20:0/i-14:0/i-14:0)	SMPDB

Chemical Formula

C₅₁H₉₈O₆

Average Molecular Weight

807.339

Monoisotopic Molecular Weight

806.736340876

IUPAC Name

(2S)-2,3-bis[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate

Traditional Name

(2S)-2,3-bis[(12-methyltridecanoyl)oxy]propyl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C51H98O6/c1-45(2)37-31-25-19-13-11-9-7-8-10-12-14-22-28-34-40-49(52)55-43-48(57-51(54)42-36-30-24-18-16-21-27-33-39-47(5)6)44-56-50(53)41-35-29-23-17-15-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m0/s1

InChI Key

BQFBQJIXKSFVTH-DYVQZXGMSA-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	10.06	ALOGPS
logP	18.45	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	47	ChemAxon
Refractivity	241.13 m³·mol⁻¹	ChemAxon
Polarizability	108.41 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-0000000090-2dcd9d1c90fb060e2d76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056t-0000990070-1ee110b4f66377b94f89	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvl-0093020010-ab896b56b84a6628d8e2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0093000000-61bd1915d4207a8d0a29	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vi-2092000000-876650e3912230127eef	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054k-0030990070-6a1872ec9b8deeefa3de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0062240090-5f9cad8fdc011d579812	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r29-0094120000-da9d365b4fe16f6a7c82	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-0194010000-c92a5af9a44b0becc64a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6420131290-29e82248b5361beaa4c6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-9440125210-4c10127160a39d487ec1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-4391001000-a6827dbadf0cf2dc43eb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xt0-0040090040-3475460b207b0be98dc8	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

HMDB0064211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036245

KNApSAcK ID

Not Available

Chemspider ID

59665777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771843

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/i-14:0/i-14:0) (BMDB0067592)

Structure for BMDB0067592 (TG(i-20:0/i-14:0/i-14:0))