Livestock Metabolome Database: Showing metabocard for TG(12:0/12:0/14:0) (LMDB01047)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-06 05:41:35 UTC

Update Date

2016-08-06 20:10:19 UTC

Lmdb

LMDB01047

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-dodecanoyl-2-dodecanoyl-3-myristoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(38:0)	Lipid Annotator, HMDB
TAG(12:0/12:0/14:0)	Lipid Annotator, HMDB
TG(38:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TAG(38:0)	Lipid Annotator, HMDB
TG(12:0/12:0/14:0)	Lipid Annotator
1-dodecanoyl-2-dodecanoyl-3-tetradecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(12:0/12:0/14:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₁H₇₈O₆

Average Molecular Weight

667.069

Monoisotopic Molecular Weight

666.579840232

IUPAC Name

(2S)-2,3-bis(dodecanoyloxy)propyl tetradecanoate

Traditional Name

(2S)-2,3-bis(dodecanoyloxy)propyl tetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

SMUUMIRCIBXLGI-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

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

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	9.97	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	87.78 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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-0ed1721b606bc1fecac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-0ed1721b606bc1fecac0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0000903000-1adfd7d9884991c035c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-0000903000-57d3cb903bf73d29ffc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1100309000-2e8effcf0c7720f361d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-8822489000-24cb539d2d418e28b828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7i-5691010000-8a8fbaa8e47df22788f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0350609000-575e7b16f88ee98dcbb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0290200000-541cd4c5a68caae2b982	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-1890200000-8817247859ec68bad4ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0090909000-8c5f9d006648258bdc65	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	11556330	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0094966

FooDB ID

FDB066752

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

97045144

Kegg Compound ID

Not Available

YMDB ID

YMDB15601

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(12:0/12:0/14:0) (LMDB01047)

Structure for LMDB01047 (TG(12:0/12:0/14:0))