Bovine Metabolome Database: Showing metabocard for TG(16:0/8:0/13:0) (BMDB0084870)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 08:45:49 UTC

Update Date

2020-04-22 18:08:46 UTC

BMDB ID

BMDB0084870

Secondary Accession Numbers

BMDB84870

Metabolite Identification

Common Name

TG(16:0/8:0/13:0)

Description

TG(16:0/8:0/13:0) 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(16:0/8:0/13:0) is made up of one hexadecanoyl(R1), one octanoyl(R2), and one tridecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-capryloyl-3-animal fats-glycerol	Lipid Annotator, HMDB
TAG(16:0/8:0/13:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(37:0)	Lipid Annotator, HMDB
Tracylglycerol(37:0)	Lipid Annotator, HMDB
TG(16:0/8:0/13:0)	Lipid Annotator
1-palmitoyl-2-octanoyl-3-tridecyloyl-glycerol	Lipid Annotator, HMDB
TAG(37:0)	Lipid Annotator, HMDB
Tracylglycerol(16:0/8:0/13:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₀H₇₆O₆

Average Molecular Weight

653.042

Monoisotopic Molecular Weight

652.564190167

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H76O6/c1-4-7-10-13-15-17-19-20-21-23-25-28-30-33-39(42)45-36-37(46-40(43)34-31-26-12-9-6-3)35-44-38(41)32-29-27-24-22-18-16-14-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m1/s1

InChI Key

BVAWLAVCGYMHHH-DIPNUNPCSA-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	9.9	ALOGPS
logP	14.03	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	39	ChemAxon
Refractivity	190.68 m³·mol⁻¹	ChemAxon
Polarizability	85.92 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	splash10-00di-0000009000-8d8907236cfd009543c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-8d8907236cfd009543c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbt-0009997000-021b9d9995ca6314c068	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0482259000-c99a54160833e4fcbfab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0mr6-0970000000-5d3926d562b4d00fa72c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-0590000000-90115339398351fd9a4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000009000-965e7bb2ea6773dca7dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000009000-965e7bb2ea6773dca7dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9k-0319997000-82a457851dc746f51207	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-9bde11b090a503ef16df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-9bde11b090a503ef16df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-0090999000-72cfa2f7b5acb301efbb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3401159000-1a27b30593b7577d5f99	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05br-9300141000-b7555881286e75b1f4b8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdm-6972000000-31f98e7da4a569cd788a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000009000-aac8acfd6272b5390166	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

HMDB0103483

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075307

KNApSAcK ID

Not Available

Chemspider ID

74867420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811633

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(16:0/8:0/13:0) (BMDB0084870)

Structure for BMDB0084870 (TG(16:0/8:0/13:0))