Bovine Metabolome Database: Showing metabocard for TG(14:0/12:0/8:0) (BMDB0080684)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 03:05:51 UTC

Update Date

2020-04-22 17:42:19 UTC

BMDB ID

BMDB0080684

Secondary Accession Numbers

BMDB80684

Metabolite Identification

Common Name

TG(14:0/12:0/8:0)

Description

TG(14:0/12:0/8:0) 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(14:0/12:0/8:0) is made up of one tetradecanoyl(R1), one dodecanoyl(R2), and one octanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-tetradecanoyl-2-dodecanoyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(14:0/12:0/8:0)	Lipid Annotator, HMDB
Tracylglycerol(34:0)	Lipid Annotator, HMDB
TAG(34:0)	Lipid Annotator, HMDB
TG(34:0)	Lipid Annotator, HMDB
1-myristoyl-2-dodecanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
TAG(14:0/12:0/8:0)	Lipid Annotator, HMDB
TG(14:0/12:0/8:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB

Chemical Formula

C₃₇H₇₀O₆

Average Molecular Weight

610.961

Monoisotopic Molecular Weight

610.517239974

IUPAC Name

(2R)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl tetradecanoate

Traditional Name

(2R)-2-(dodecanoyloxy)-3-(octanoyloxy)propyl tetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-21-24-27-30-36(39)42-33-34(32-41-35(38)29-26-23-12-9-6-3)43-37(40)31-28-25-22-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3/t34-/m1/s1

InChI Key

RJHHICMBDSUIHF-UUWRZZSWSA-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	9.51	ALOGPS
logP	12.7	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	36	ChemAxon
Refractivity	176.88 m³·mol⁻¹	ChemAxon
Polarizability	79.36 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	splash10-004i-0000009000-a13b642699561914f239	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-a13b642699561914f239	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03yi-0004903000-4added10a584bbf4fff3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-2b0b79cd36aafad4779e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bi-0040904000-a8e324bc6b1f82e0a376	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-3601319000-9557d88eb3e2ccc6c0ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-077i-9610231000-b55bee29cc67388b4eab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9771000000-ff28d0e95386983cd3ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-216c350bb5d84a4b6ecf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03yi-0104903000-5d088d74aabd43eeecad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-15e8ea206c4baf7ba094	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6u-0771709000-4fe37b1c8e379bec36ea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0790100000-1dee0c4b89fc752a1a39	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-1950000000-5bb5918f0f4d64b183cd	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

HMDB0099294

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB071080

KNApSAcK ID

Not Available

Chemspider ID

74863255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101095258

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(14:0/12:0/8:0) (BMDB0080684)

Structure for BMDB0080684 (TG(14:0/12:0/8:0))