Bovine Metabolome Database: Showing metabocard for TG(16:0/16:0/8:0) (BMDB0062141)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:53:42 UTC

Update Date

2020-04-22 15:51:25 UTC

BMDB ID

BMDB0062141

Secondary Accession Numbers

BMDB62141

Metabolite Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-hexadecanoyl-2-hexadecanoyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TAG(16:0/16:0/8:0)	Lipid Annotator, HMDB
Tracylglycerol(16:0/16:0/8:0)	Lipid Annotator, HMDB
1-palmitoyl-2-palmitoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(16:0/16:0/8:0)	Lipid Annotator
TG(40:0)	Lipid Annotator, HMDB
TAG(40:0)	Lipid Annotator, HMDB
Tracylglycerol(40:0)	Lipid Annotator, HMDB

Chemical Formula

C₄₃H₈₂O₆

Average Molecular Weight

695.123

Monoisotopic Molecular Weight

694.61114036

IUPAC Name

(2R)-1-(hexadecanoyloxy)-3-(octanoyloxy)propan-2-yl hexadecanoate

Traditional Name

(2R)-1-(hexadecanoyloxy)-3-(octanoyloxy)propan-2-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H82O6/c1-4-7-10-13-15-17-19-21-23-25-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-12-9-6-3)49-43(46)37-34-31-28-26-24-22-20-18-16-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1

InChI Key

RFWJYKONNDGWCW-RRHRGVEJSA-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

Detected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane

Physical Properties

State

Solid

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	10.21	ALOGPS
logP	15.37	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	42	ChemAxon
Refractivity	204.48 m³·mol⁻¹	ChemAxon
Polarizability	92.34 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, Negative	splash10-0006-0560449000-0eec0bf667594e8dcf71	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-0590110000-a73dce97dc82b11b49bb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7l-0791100000-2a56530620f4e01a621a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-561285064fdb2398d759	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-561285064fdb2398d759	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue1-0000996100-32b8b7b01014f2652fac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1210219000-b9df0886bb187e888c10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-070j-9253236000-097ce96e4c0e37ac6ec8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000b-7795000000-bba3d8d4b2f1ee887000	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000900-a24b8e25210e420091b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-f4de0f441b3f958ca861	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7a-0110996100-d972b725c254c3dbf410	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-829b89c2b15c6854ba45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-17vo-0090990900-43783983cd59a6c06433	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 1779072	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0103498

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB075322

KNApSAcK ID

Not Available

Chemspider ID

74867435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131811648

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]

Showing metabocard for TG(16:0/16:0/8:0) (BMDB0062141)

Structure for BMDB0062141 (TG(16:0/16:0/8:0))