Bovine Metabolome Database: Showing metabocard for TG(14:0/i-17:0/8:0) (BMDB0081361)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 04:55:45 UTC

Update Date

2020-04-22 17:46:34 UTC

BMDB ID

BMDB0081361

Secondary Accession Numbers

BMDB81361

Metabolite Identification

Common Name

TG(14:0/i-17:0/8:0)

Description

TG(14:0/i-17:0/8:0) 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/i-17:0/8:0) is made up of one tetradecanoyl(R1), one 15-methylhexadecanoyl(R2), and one octanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-tetradecanoyl-2-isoheptadecanoyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
TAG(14:0/i-17:0/8:0)	Lipid Annotator, HMDB
TG(39:0)	Lipid Annotator, HMDB
TG(14:0/i-17:0/8:0)	Lipid Annotator
Tracylglycerol(39:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(39:0)	Lipid Annotator, HMDB
Tracylglycerol(14:0/i-17:0/8:0)	Lipid Annotator, HMDB
1-myristoyl-2-isoheptadecanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB

Chemical Formula

C₄₂H₈₀O₆

Average Molecular Weight

681.096

Monoisotopic Molecular Weight

680.595490296

IUPAC Name

(2R)-1-(octanoyloxy)-3-(tetradecanoyloxy)propan-2-yl 15-methylhexadecanoate

Traditional Name

(2R)-1-(octanoyloxy)-3-(tetradecanoyloxy)propan-2-yl 15-methylhexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H80O6/c1-5-7-9-11-12-13-15-19-22-26-30-34-41(44)47-37-39(36-46-40(43)33-29-24-10-8-6-2)48-42(45)35-31-27-23-20-17-14-16-18-21-25-28-32-38(3)4/h38-39H,5-37H2,1-4H3/t39-/m1/s1

InChI Key

NZBCGQBLACREPG-LDLOPFEMSA-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	9.89	ALOGPS
logP	14.77	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	199.83 m³·mol⁻¹	ChemAxon
Polarizability	89.93 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	splash10-0002-0000009000-a44bb5f42de5a1ae200e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-a44bb5f42de5a1ae200e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xs9-0000943000-1cea0bf27dfb82677928	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-5240219000-46d9a4e16bb574c2b758	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r6r-9340122000-d63ac224e41eeaba2315	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9343000000-bcb69917c46f2438c9d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-63ad216e53297c6978a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-63ad216e53297c6978a6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-0090999000-b834845ee00ea4a6e27e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0561449000-bd25076a906d91d1547a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00mn-0490000000-799341187dfc31cd88cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ou-1790000000-1d5094cf10063d5302dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-9396795dbc2df771836f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-9396795dbc2df771836f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xs0-0010943000-fd4651c0604f0e6c8233	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000900-695da9e0d66dd1f66a59	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

HMDB0099971

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB071757

KNApSAcK ID

Not Available

Chemspider ID

74863930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131808134

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/i-17:0/8:0) (BMDB0081361)

Structure for BMDB0081361 (TG(14:0/i-17:0/8:0))