Bovine Metabolome Database: Showing metabocard for TG(10:0/14:0/14:0) (BMDB0062178)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:56:21 UTC

Update Date

2020-04-22 15:51:26 UTC

BMDB ID

BMDB0062178

Secondary Accession Numbers

BMDB62178

Metabolite Identification

Common Name

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

Description

TG(10:0/14:0/14:0) 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. TG(10:0/14:0/14:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(10:0/14:0/14:0) can be biosynthesized from DG(10:0/14:0/0:0) and tetradecanoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In cattle, TG(10:0/14:0/14:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(10:0/14:0/14:0) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-animal fats-2-tetradecanoyl-3-tetradecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(38:0)	Lipid Annotator, HMDB
TAG(10:0/14:0/14:0)	Lipid Annotator, HMDB
TG(38:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
1-decanoic acid-2-myristoyl-3-myristoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(10:0/14:0/14:0)	Lipid Annotator, HMDB
TAG(38:0)	Lipid Annotator, HMDB
TG(10:0/14:0/14:0)	Lipid Annotator

Chemical Formula

C₄₁H₇₈O₆

Average Molecular Weight

667.069

Monoisotopic Molecular Weight

666.579840232

IUPAC Name

(2S)-1-(decanoyloxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

Traditional Name

(2S)-1-(decanoyloxy)-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H78O6/c1-4-7-10-13-16-18-20-22-25-28-31-34-40(43)46-37-38(36-45-39(42)33-30-27-24-15-12-9-6-3)47-41(44)35-32-29-26-23-21-19-17-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m0/s1

InChI Key

OECYYRPLQTZAGN-LHEWISCISA-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

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

Physical Properties

State

Solid

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	9.98	ALOGPS
logP	14.48	ChemAxon
logS	-7.7	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	40	ChemAxon
Refractivity	195.28 m³·mol⁻¹	ChemAxon
Polarizability	87.8 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	splash10-001i-0000009000-0ed1721b606bc1fecac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-0ed1721b606bc1fecac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kt-0000903000-c77ade7a18117b7aae4b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kt-0000903000-9bac55145d0525ca74cc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uro-0090999000-ea51b85fea16aab94619	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0360609000-8b03bf42680e25fde8ab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pk9-0290200000-9ab8f7901541ddc60c2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kk9-0490100000-8881f56d82365275aed9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2110309000-7403a0a52a0f047ee7bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02g2-9320445000-ff944f4c7d53df9ec9af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdi-4590000000-14b4612a4d033fa6f942	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 11556330	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0072335

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB044336

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131779132

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]

Showing metabocard for TG(10:0/14:0/14:0) (BMDB0062178)

Structure for BMDB0062178 (TG(10:0/14:0/14:0))