Milk Composition Database: Showing metabocard for TG(15:0/16:0/18:0) (BMDB0062068)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:48:13 UTC

Update Date

2020-05-21 16:27:30 UTC

MCDB ID

BMDB0062068

Secondary Accession Numbers

BMDB62068

Metabolite Identification

Common Name

TG(15:0/16:0/18:0)

Description

TG(15:0/16:0/18:0) 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. TG(15:0/16:0/18:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(15:0/16:0/18:0) can be biosynthesized from DG(15:0/16:0/0:0) and stearoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In cattle, TG(15:0/16:0/18:0) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(15:0/16:0/18:0) pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tracylglycerol(15:0/16:0/18:0)	HMDB
Triacylglycerol	HMDB
1-Pentadecanoyl-2-palmitoyl-3-stearoyl-glycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(49:0)	HMDB
TAG(49:0)	HMDB
TG(49:0)	HMDB
1-Pentadecanoyl-2-hexadecanoyl-3-octadecanoyl-glycerol	HMDB
TAG(15:0/16:0/18:0)	HMDB
TG(15:0/16:0/18:0)	Lipid Annotator

Chemical Formula

C₅₂H₁₀₀O₆

Average Molecular Weight

821.366

Monoisotopic Molecular Weight

820.75199094

IUPAC Name

(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl octadecanoate

Traditional Name

(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl octadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C52H100O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h49H,4-48H2,1-3H3/t49-/m0/s1

InChI Key

BABSZGMYWGFHOB-GGCSAXROSA-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

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	19.37	Extrapolated

Predicted Properties

Property	Value	Source
logP	10.61	ALOGPS
logP	19.37	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	51	ChemAxon
Refractivity	245.89 m³·mol⁻¹	ChemAxon
Polarizability	111.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-6f62242889167a52e4b4	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-6f62242889167a52e4b4	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00tr-0000090020-7e2d125137680884023e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01c3-0090010010-b59d5b207608e54247f4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00sl-0090000000-fbc3b8d5a795bf3c4614	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-2090000000-6a4c4c7ff96adca6207f	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-7150040290-c2214a6c2955cfcd9023	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9230011310-936ad5141171f97994b0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002u-4594101000-72f378661a8337d0d279	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-0090050080-ac691ac2772db405f154	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0091010000-eb9e4305bcb4da0c02ae	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-1090010000-24884b6c4440be240044	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-d8dd5f88d6e8a0ce372d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-d8dd5f88d6e8a0ce372d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00jo-0040090040-61af511ff0ba71c73145	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-85930520c5cf43cc1462	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-85930520c5cf43cc1462	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00tr-0010090020-7b7e702a554b18c0e7ab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000090-7a720de330603b0f8dff	2021-09-25	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 11556330	details

External Links

HMDB ID

HMDB0043020

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

131754154

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]

Showing metabocard for TG(15:0/16:0/18:0) (BMDB0062068)

Structure for BMDB0062068 (TG(15:0/16:0/18:0))