Milk Composition Database: Showing metabocard for TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] (BMDB0063121)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:17:01 UTC

Update Date

2020-06-04 20:27:42 UTC

MCDB ID

BMDB0063121

Secondary Accession Numbers

BMDB63121

Metabolite Identification

Common Name

TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

Description

TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] 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. Thus, TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-oleoyl-3-a-linolenoyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol	HMDB
TAG(14:0/18:1/18:3)	HMDB
TAG(50:4)	HMDB
TG(14:0/18:1/18:3)	HMDB
TG(50:4)	HMDB
Tracylglycerol(14:0/18:1/18:3)	HMDB
Tracylglycerol(50:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))	Lipid Annotator

Chemical Formula

C₅₃H₉₄O₆

Average Molecular Weight

827.329

Monoisotopic Molecular Weight

826.705040747

IUPAC Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Traditional Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24-27,50H,4-6,8-9,11-15,17-18,20-23,28-49H2,1-3H3/b10-7-,19-16-,26-24-,27-25-/t50-/m0/s1

InChI Key

GTOYFHSNXPGLKS-SQHISJNISA-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
Octadecanoid
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

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	10.7	ALOGPS
logP	18.37	ChemAxon
logS	-8.1	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	48	ChemAxon
Refractivity	254.96 m³·mol⁻¹	ChemAxon
Polarizability	108.37 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-2329af1bdf7e46d3ad15	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-2329af1bdf7e46d3ad15	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000090020-26a094a9382c2b790ead	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0090010010-c1b15ef860d5a9d250ed	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0090000000-eed6bf89f7dc051c38ac	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-1090000000-51b2ad96358d46a70268	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-563f171268378ba9fa65	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-563f171268378ba9fa65	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0010090020-24c46d106f7bd2c6a2bb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-ce2f187c72018b25aaf0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-ce2f187c72018b25aaf0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uei-0090099090-1ebe1cdd836121862e14	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0093080060-f0531834093f3a00c04f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-0059020000-84b087481f13b54c6f58	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-2095000000-f961bfd8b8948bb52941	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00os-3250050690-dfdb665123e2fed771ab	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3160010910-b09a7227da342ed24da4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-3793010100-7cee2b9925370bd0ab78	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-9bf8c13e2f033a74a3c5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-9bf8c13e2f033a74a3c5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000090-9bf8c13e2f033a74a3c5	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	73 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	98 +/- 8 uM	PMID: 30994344	details
Detected and Quantified	407 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	2.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042384

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

131753522

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] (BMDB0063121)

Structure for BMDB0063121 (TG(14:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])