Bovine Metabolome Database: Showing metabocard for TG(14:0/15:0/15:0) (BMDB0062292)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-07-17 17:26:24 UTC

Update Date

2020-04-22 15:51:57 UTC

BMDB ID

BMDB0062292

Secondary Accession Numbers

BMDB62292

Metabolite Identification

Common Name

TG(14:0/15:0/15:0)

Description

TG(14:0/15:0/15:0), also known as triacylglycerol or triglyceride, 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(14:0/15:0/15:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(14:0/15:0/15:0) exists in all eukaryotes, ranging from yeast to humans. TG(14:0/15:0/15:0) can be biosynthesized from DG(14:0/15:0/0:0) and pentadecanoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(14:0/15:0/15:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(14:0/15:0/15:0) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TAG(14:0/15:0/15:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(44:0)	HMDB
Tracylglycerol(14:0/15:0/15:0)	HMDB
Tracylglycerol(44:0)	HMDB
TAG(44:0)	HMDB
1-Tetradecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
1-Myristoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
TG(14:0/15:0/15:0)	Lipid Annotator

Chemical Formula

C₄₇H₉₀O₆

Average Molecular Weight

751.231

Monoisotopic Molecular Weight

750.673740618

IUPAC Name

(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C47H90O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1

InChI Key

ROBJWPSKKQDYDD-SJARJILFSA-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

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
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	17.15	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.43	ALOGPS
logP	17.15	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	46	ChemAxon
Refractivity	222.89 m³·mol⁻¹	ChemAxon
Polarizability	100.63 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	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0por-0000090300-3816d7bd3f5d657e191a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05dl-0090020100-033177f5b2cc5ea85110	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05dl-0090000000-f306c25d399d777342c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-1190000000-a0beaa50960c49db7932	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090060800-53ba60cd3264b1f6b5f7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090020000-61ef20fde1f142ecf22b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0693-0090010000-5a003c55841027f2ed71	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0dmk-0040090400-31d95bca8c92e12149ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5020033900-6610d44d384928ca50aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-9221016100-ad953147e9dda3d67c6e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3593010000-a47a9190b969b6f8c42e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0por-0010090300-b530a1a5a6e653e9b64e	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Name	SMPDB/Pathwhiz	KEGG
De Novo Triacylglycerol Biosynthesis TG(14:0/15:0/15:0)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28965405	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042092

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

131753238

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Showing metabocard for TG(14:0/15:0/15:0) (BMDB0062292)

Structure for BMDB0062292 (TG(14:0/15:0/15:0))