Bovine Metabolome Database: Showing metabocard for TG(14:0/20:1(11Z)/14:0) (BMDB0097289)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:54:42 UTC

Update Date

2020-04-22 19:03:31 UTC

BMDB ID

BMDB0097289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/20:1(11Z)/14:0)

Description

TG(14:0/20:1(11Z)/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(14:0/20:1(11Z)/14:0) is made up of one tetradecanoyl(R1), one 11Z-eicosenoyl(R2), and one tetradecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TAG(48:1)	HMDB
Triacylglycerol	HMDB
Tracylglycerol(48:1)	HMDB
TG(48:1)	HMDB
Triglyceride	HMDB
1-Myristoyl-2-eicosenoyl-3-myristoyl-glycerol	HMDB
TAG(14:0/20:1/14:0)	HMDB
TG(14:0/20:1/14:0)	HMDB
1-Tetradecanoyl-2-(11-eicosenoyl)-3-tetradecanoyl-glycerol	HMDB
Tracylglycerol(14:0/20:1/14:0)	HMDB
TG(14:0/20:1(11Z)/14:0)	Lipid Annotator

Chemical Formula

C₅₁H₉₆O₆

Average Molecular Weight

805.3043

Monoisotopic Molecular Weight

804.720690804

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl (11Z)-icos-11-enoate

Traditional Name

1,3-bis(tetradecanoyloxy)propan-2-yl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h23-24,48H,4-22,25-47H2,1-3H3/b24-23-

InChI Key

HQZSHEVJKNKKTA-VHXPQNKSSA-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

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
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	10.62	ALOGPS
logP	18.56	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	49	ChemAxon
Refractivity	242.41 m³·mol⁻¹	ChemAxon
Polarizability	107.63 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	splash10-00di-0000000090-1a4d7c64f2baaea3d772	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-1a4d7c64f2baaea3d772	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056t-0000990070-baf12cd6fe595d5d22aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0053170090-df7af0130945c3600d9c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-0096020000-3439fe94122ec3272911	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1194010000-c58b1a0036778bfabc0d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4050230690-15598c3d01dd1f7e083e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-7090231500-306cd385d2ade9b50c4b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2190102100-60b0cd5ba77fe37f4636	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-209a934d289d8c67d0cc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-209a934d289d8c67d0cc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056t-0030990070-c277cbb36bbe0ed5dad1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-72e91ce9034bc4434882	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-72e91ce9034bc4434882	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xt0-0040090040-832d585d6fc64b8f3082	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-d297e889b670b318c3c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-d297e889b670b318c3c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-d297e889b670b318c3c3	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042391

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

131753529

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(14:0/20:1(11Z)/14:0) (BMDB0097289)

Structure for BMDB0097289 (TG(14:0/20:1(11Z)/14:0))