Bovine Metabolome Database: Showing metabocard for TG(12:0/14:0/14:0) (BMDB0062184)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:56:47 UTC

Update Date

2020-04-22 15:51:28 UTC

BMDB ID

BMDB0062184

Secondary Accession Numbers

BMDB62184

Metabolite Identification

Common Name

TG(12:0/14:0/14:0)

Description

TG(12:0/14:0/14:0), 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(12:0/14:0/14:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(12:0/14:0/14:0) exists in all eukaryotes, ranging from yeast to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(12:0/14:0/14:0)	Lipid Annotator, HMDB
TAG(12:0/14:0/14:0)	Lipid Annotator, HMDB
TG(40:0)	Lipid Annotator, HMDB
TG(12:0/14:0/14:0)	Lipid Annotator
TAG(40:0)	Lipid Annotator, HMDB
Tracylglycerol(40:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-tetradecanoyl-3-tetradecanoyl-glycerol	Lipid Annotator, HMDB
1-dodecanoyl-2-myristoyl-3-myristoyl-glycerol	Lipid Annotator, HMDB

Chemical Formula

C₄₃H₈₂O₆

Average Molecular Weight

695.123

Monoisotopic Molecular Weight

694.61114036

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H82O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m0/s1

InChI Key

UGBCBXMLXHJYBS-FAIXQHPJSA-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	10.17	ALOGPS
logP	15.37	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	42	ChemAxon
Refractivity	204.48 m³·mol⁻¹	ChemAxon
Polarizability	92.02 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	splash10-0ur0-0000990000-feaeffcca7f70e57401f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0360609000-45df8f921c0307735516	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kvt-0190200000-d51f6578f5c999e66bd4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056s-1390100000-4f71466ff3f3a0e6dde1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-0000903000-e8c250554f1bade91f2b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1110309000-c4c6b22ba30f56b7052a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c00-6240429000-0a5ff7b89e7518b94530	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdr-4390010000-a3f0901c76260a26f2fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uki-0090990900-b3f58f072e691a53b44b	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

HMDB0095256

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB067042

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

99649108

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(12:0/14:0/14:0) (BMDB0062184)

Structure for BMDB0062184 (TG(12:0/14:0/14:0))