Bovine Metabolome Database: Showing metabocard for TG(14:0/22:0/10:0) (BMDB0082051)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 05:41:27 UTC

Update Date

2020-04-22 17:50:54 UTC

BMDB ID

BMDB0082051

Secondary Accession Numbers

BMDB82051

Metabolite Identification

Common Name

TG(14:0/22:0/10:0)

Description

TG(14:0/22:0/10:0) 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(14:0/22:0/10:0) is made up of one tetradecanoyl(R1), one docosanoyl(R2), and one decanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-tetradecanoyl-2-docosanoyl-3-animal fats-glycerol	Lipid Annotator, HMDB
TG(46:0)	Lipid Annotator, HMDB
TG(14:0/22:0/10:0)	Lipid Annotator
Triacylglycerol	Lipid Annotator, HMDB
TAG(14:0/22:0/10:0)	Lipid Annotator, HMDB
1-myristoyl-2-behenoyl-3-decanoic acid-glycerol	Lipid Annotator, HMDB
TAG(46:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(14:0/22:0/10:0)	Lipid Annotator, HMDB
Tracylglycerol(46:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₉H₉₄O₆

Average Molecular Weight

779.285

Monoisotopic Molecular Weight

778.705040747

IUPAC Name

(2R)-1-(decanoyloxy)-3-(tetradecanoyloxy)propan-2-yl docosanoate

Traditional Name

(2R)-1-(decanoyloxy)-3-(tetradecanoyloxy)propan-2-yl docosanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C49H94O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-15-12-9-6-3)45-54-48(51)42-39-36-33-30-28-19-17-14-11-8-5-2/h46H,4-45H2,1-3H3/t46-/m1/s1

InChI Key

NICZXRMYAIKNRU-YACUFSJGSA-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	10.56	ALOGPS
logP	18.04	ChemAxon
logS	-7.8	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	48	ChemAxon
Refractivity	232.09 m³·mol⁻¹	ChemAxon
Polarizability	105.3 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	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-cb27ab2db6d10d3b0e9f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14kr-0000999700-56bb461949420ada0f75	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-2203110900-e42536cf3f3559a43681	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9408113500-d52bf044b7a3cb12dabb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-7977100000-f30c0fa09addd7689854	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0332211900-050cf6d50796657e1ffe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01di-0359001100-9959020586d171808047	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-2968010000-10942f959ff388132fb0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-7e107b6a89cda9ca21de	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pc-0090909900-76463712f6ef9ba437ea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-089a4f4101af3f21a007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdr-0111999700-7fa0814e96bda1ba78f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b939d80ff7bc914006c2	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

HMDB0100664

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB072448

KNApSAcK ID

Not Available

Chemspider ID

74864623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131808826

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(14:0/22:0/10:0) (BMDB0082051)

Structure for BMDB0082051 (TG(14:0/22:0/10:0))