Milk Composition Database: Showing metabocard for TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] (BMDB0063413)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:21:20 UTC

Update Date

2020-06-04 20:30:08 UTC

MCDB ID

BMDB0063413

Secondary Accession Numbers

BMDB63413

Metabolite Identification

Common Name

TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]

Description

TG(16:0/18:1(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(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:1(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-Hexadecanoyl-2-(9Z-octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-glycerol	HMDB
1-Palmitoyl-2-oleoyl-3-a-linolenoyl-glycerol	HMDB
TAG(16:0/18:1/18:3)	HMDB
TAG(52:4)	HMDB
TG(16:0/18:1/18:3)	HMDB
TG(52:4)	HMDB
Tracylglycerol(16:0/18:1/18:3)	HMDB
Tracylglycerol(52:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))	Lipid Annotator

Chemical Formula

C₅₅H₉₈O₆

Average Molecular Weight

855.383

Monoisotopic Molecular Weight

854.736340876

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,52H,4-6,8-9,11-15,17-18,20-24,29-51H2,1-3H3/b10-7-,19-16-,27-25-,28-26-/t52-/m0/s1

InChI Key

HMIFBOVAIYAEFO-DMVFSZKGSA-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	10.78	ALOGPS
logP	19.25	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	50	ChemAxon
Refractivity	264.16 m³·mol⁻¹	ChemAxon
Polarizability	112.64 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	splash10-00di-0000000090-6208a1c55097185c43bc	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-6208a1c55097185c43bc	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i1-0000090020-c6f44210c7af5dd1989c	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a70-0090010010-a0e2049fdbfed4edd201	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-0090000000-91e3ddf2e6dfa4d8494d	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-1090000000-6b78c76ebdb65a7036a1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05i1-0010090020-a8008ff0be160b584d7e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xw0-0090099090-24d7572cd34ea635fb61	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-4170060790-940a3d76f7085857ba8c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9270010730-ae9396aa818b69381b46	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3392010100-fa7627326eda3011cfd1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-0092080060-7d592f7e71abecd990d3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0069020000-a55b7d543ff14ea0ce3b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2095000000-40a41f8ae6b2696acbe6	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	103 +/- 6 uM	PMID: 30994344	details
Detected and Quantified	167 +/- 13 uM	PMID: 30994344	details
Detected and Quantified	659 +/- 23 uM	PMID: 30994344	details
Detected and Quantified	3.0 +/- 0.2 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0044130

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

100926274

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(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] (BMDB0063413)

Structure for BMDB0063413 (TG(16:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6])