Bovine Metabolome Database: Showing metabocard for TG(14:0/14:1(9Z)/14:0) (BMDB0097202)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:47:43 UTC

Update Date

2020-04-22 19:02:58 UTC

BMDB ID

BMDB0097202

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/14:1(9Z)/14:0)

Description

TG(14:0/14:1(9Z)/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(14:0/14:1(9Z)/14:0) is made up of one tetradecanoyl(R1), one 9Z-tetradecenoyl(R2), and one tetradecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Triacylglycerol	HMDB
1-Myristoyl-2-myristoleoyl-3-myristoyl-glycerol	HMDB
Triglyceride	HMDB
TG(14:0/14:1/14:0)	HMDB
TG(42:1)	HMDB
TAG(42:1)	HMDB
TAG(14:0/14:1/14:0)	HMDB
Tracylglycerol(14:0/14:1/14:0)	HMDB
1-Tetradecanoyl-2-(9Z-tetradecenoyl)-3-tetradecanoyl-glycerol	HMDB
Tracylglycerol(42:1)	HMDB
TG(14:0/14:1(9Z)/14:0)	Lipid Annotator

Chemical Formula

C₄₅H₈₄O₆

Average Molecular Weight

721.1449

Monoisotopic Molecular Weight

720.62679042

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9Z)-tetradec-9-enoate

Traditional Name

1,3-bis(tetradecanoyloxy)propan-2-yl (9Z)-tetradec-9-enoate

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C45H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,42H,4-14,16-17,19-41H2,1-3H3/b18-15-

InChI Key

FSNNOULJUSMJGI-SDXDJHTJSA-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	10.31	ALOGPS
logP	15.89	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	43	ChemAxon
Refractivity	214.8 m³·mol⁻¹	ChemAxon
Polarizability	95.02 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	splash10-000i-0000000900-95a15c5fb9072e4bdab2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-95a15c5fb9072e4bdab2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006z-0000900300-57faea1914c99fc3f683	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000900-f7ef8cd0b8e101beaea6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-f7ef8cd0b8e101beaea6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006z-0010900300-41ee5243b3900bed9795	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-9f9227b48a469a514e5d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-9f9227b48a469a514e5d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uik-0090990900-55c1177820d03e44048c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3020406900-a068cb3fe420f3527aad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5030319100-bc91a02d3e8ddbf187f6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06a0-2090121000-29240a3e786a2745b588	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-43b6d0a15bcdf117c2c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-43b6d0a15bcdf117c2c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000900-43b6d0a15bcdf117c2c3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0060710900-54629e466f363da440a5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-1029-0090100000-75ff1f29006ee64221e7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-0090110000-8af9e37bbe5e1c2d694e	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

HMDB0042271

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

131753413

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(14:0/14:1(9Z)/14:0) (BMDB0097202)

Structure for BMDB0097202 (TG(14:0/14:1(9Z)/14:0))