Bovine Metabolome Database: Showing metabocard for TG(16:0/14:0/12:0) (BMDB0085289)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 09:13:12 UTC

Update Date

2020-04-22 18:11:26 UTC

BMDB ID

BMDB0085289

Secondary Accession Numbers

BMDB85289

Metabolite Identification

Common Name

TG(16:0/14:0/12:0)

Description

TG(16:0/14:0/12:0) 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(16:0/14:0/12:0) is made up of one hexadecanoyl(R1), one tetradecanoyl(R2), and one dodecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	Lipid Annotator, HMDB
TAG(16:0/14:0/12:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TAG(42:0)	Lipid Annotator, HMDB
1-palmitoyl-2-myristoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(16:0/14:0/12:0)	Lipid Annotator, HMDB
TG(16:0/14:0/12:0)	Lipid Annotator
TG(42:0)	Lipid Annotator, HMDB
1-hexadecanoyl-2-tetradecanoyl-3-dodecanoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(42:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₅H₈₆O₆

Average Molecular Weight

723.1607

Monoisotopic Molecular Weight

722.642440484

IUPAC Name

(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

Traditional Name

(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propyl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H86O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3/t42-/m1/s1

InChI Key

PGZSAELMQZLYOA-HUESYALOSA-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

Triacylglycerols (LMGL03013211 )

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	10.32	ALOGPS
logP	16.26	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	44	ChemAxon
Refractivity	213.68 m³·mol⁻¹	ChemAxon
Polarizability	96.84 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-0000940300-c51c409c914e04fae45d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-0010940300-50327e4f393d1ad55195	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1800-0090040400-76a31d0c30e52633b5a5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0180310900-a97304bb7ee07f0857f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0190100200-c90ff41c90f2564b4bf6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0390010000-c6afcd5eb35fe29e58dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3320110900-92a1e4cc996efe27d6a5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-070y-9740001300-deced84a5fb816a16a46	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-059w-9320000000-08ce5505b6d3ef73aafc	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

HMDB0103906

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075730

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

56937001

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(16:0/14:0/12:0) (BMDB0085289)

Structure for BMDB0085289 (TG(16:0/14:0/12:0))