Bovine Metabolome Database: Showing metabocard for TG(16:0/8:0/14:0) (BMDB0084875)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:46:09 UTC

Update Date

2020-04-22 18:08:48 UTC

BMDB ID

BMDB0084875

Secondary Accession Numbers

BMDB84875

Metabolite Identification

Common Name

TG(16:0/8:0/14:0)

Description

TG(16:0/8:0/14:0) 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(16:0/8:0/14:0) is made up of one hexadecanoyl(R1), one octanoyl(R2), and one tetradecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-capryloyl-3-tetradecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(38:0)	Lipid Annotator, HMDB
TG(38:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
1-palmitoyl-2-octanoyl-3-myristoyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(16:0/8:0/14:0)	Lipid Annotator, HMDB
TAG(38:0)	Lipid Annotator, HMDB
TAG(16:0/8:0/14:0)	Lipid Annotator, HMDB
TG(16:0/8:0/14:0)	Lipid Annotator

Chemical Formula

C₄₁H₇₈O₆

Average Molecular Weight

667.069

Monoisotopic Molecular Weight

666.579840232

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H78O6/c1-4-7-10-13-15-17-19-20-22-24-26-29-31-34-40(43)46-37-38(47-41(44)35-32-27-12-9-6-3)36-45-39(42)33-30-28-25-23-21-18-16-14-11-8-5-2/h38H,4-37H2,1-3H3/t38-/m1/s1

InChI Key

WIWJFHUMTUWCDV-KXQOOQHDSA-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	10.03	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	88.1 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	splash10-001i-0000009000-0ed1721b606bc1fecac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-0ed1721b606bc1fecac0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04br-0000943000-d54a8d3b77f1a871fc56	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-f21fa357ce514a22e6af	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0450-0010943000-eaf6584be61cbd2190f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-169e44bcfbbbce14cafa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03vo-0090999000-adb1597497614f7c65c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6310259000-f0bc106ede33ade6ec8b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05dr-9300021000-25828023583e1677e6dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ba-6971000000-4b95e6a99044abdc1f78	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-0381359000-78d2b616794f04ecf91d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ou-0980100000-23a5ae9f649c2acd0104	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-0590000000-7aa7040f92493858c075	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000009000-a97cfce0ca3ec1e01a36	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

HMDB0103488

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075312

KNApSAcK ID

Not Available

Chemspider ID

74867425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811638

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(16:0/8:0/14:0) (BMDB0084875)

Structure for BMDB0084875 (TG(16:0/8:0/14:0))