Milk Composition Database: Showing metabocard for TG(14:0/16:1(9Z)/20:0)[iso6] (BMDB0063090)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:34 UTC

Update Date

2020-06-04 20:33:43 UTC

MCDB ID

BMDB0063090

Secondary Accession Numbers

BMDB63090

Metabolite Identification

Common Name

TG(14:0/16:1(9Z)/20:0)[iso6]

Description

TG(14:0/16:1(9Z)/20:0)[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(14:0/16:1(9Z)/20:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/16:1(9Z)/20:0)[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-palmitoleoyl-3-arachidonyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z-hexadecenoyl)-3-eicosanoyl-glycerol	HMDB
TAG(14:0/16:1/20:0)	HMDB
TAG(50:1)	HMDB
TG(14:0/16:1/20:0)	HMDB
TG(50:1)	HMDB
Tracylglycerol(14:0/16:1/20:0)	HMDB
Tracylglycerol(50:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/16:1(9Z)/20:0)	Lipid Annotator

Chemical Formula

C₅₃H₁₀₀O₆

Average Molecular Weight

833.377

Monoisotopic Molecular Weight

832.75199094

IUPAC Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl icosanoate

Traditional Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1

InChI Key

ALZSQWYLHHUOEG-YVMYVILJSA-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

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	10.68	ALOGPS
logP	19.45	ChemAxon
logS	-7.9	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	251.61 m³·mol⁻¹	ChemAxon
Polarizability	111.89 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	splash10-0udi-0000000090-0497a4eeb0af0c224a2e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-0497a4eeb0af0c224a2e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0an9-0000094030-2a57d2f619a5de69f331	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06vl-0092010010-44e1e99687e6f84e0a69	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i3-0093000000-9d1fa69e5d6c06e2c6ca	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nou-2092000000-7c8560ab65ed8dd054cb	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04k0-0009099090-1f4888b4c63db80c18e4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0063052090-545f421f4ef1b9d6bfc5	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fai-0092000000-d6e51af5de69c5acdef3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0h00-0192000000-12f15734c48e2285e241	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3040031390-4fe50df5c4d6d71f2f45	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9360012610-53fea4d5115e394abe2a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000m-4494022000-22e2fd57fbcc6385ee43	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0an9-0020094030-b9d341b50ff7dea7ede8	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	498 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	715 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	2078 +/- 111 uM	PMID: 30994344	details
Detected and Quantified	43 +/- 1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0042305

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

131753447

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(14:0/16:1(9Z)/20:0)[iso6] (BMDB0063090)

Structure for BMDB0063090 (TG(14:0/16:1(9Z)/20:0)[iso6])