Milk Composition Database: Showing metabocard for TG(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6] (BMDB0062880)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:13:06 UTC

Update Date

2020-06-04 20:29:25 UTC

MCDB ID

BMDB0062880

Secondary Accession Numbers

BMDB62880

Metabolite Identification

Common Name

TG(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6]

Description

TG(12:0/16:1(9Z)/20:2(11Z,14Z))[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(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₁H₉₂O₆

Average Molecular Weight

801.291

Monoisotopic Molecular Weight

800.689390682

IUPAC Name

(2S)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(2S)-3-(dodecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C51H92O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h16,19-20,22-24,48H,4-15,17-18,21,25-47H2,1-3H3/b19-16-,22-20-,24-23-/t48-/m0/s1

InChI Key

CBQKNYIQOAJYOW-JRVGSKKBSA-N

Chemical Taxonomy

Classification

Not classified

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	10.64	ALOGPS
logP	17.84	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	47	ChemAxon
Refractivity	244.64 m³·mol⁻¹	ChemAxon
Polarizability	104.45 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	splash10-0f8l-0391131120-3ad33a7bc1cf36b87bf4	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0017-0491011200-6d20f71a83a82ab7f987	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-0691004300-f193b8ab663cfce5c5f2	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052k-0984030200-cdf1d55366e24ecb7227	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4s-0965010000-a382700c30e18f4a6891	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-4794000000-4339a0b8cd9435b5afd9	2019-02-23	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	76 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	124 +/- 13 uM	PMID: 30994344	details
Detected and Quantified	573 +/- 9 uM	PMID: 30994344	details
Detected and Quantified	1.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

Not Available

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

Not Available

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(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6] (BMDB0062880)

Structure for BMDB0062880 (TG(12:0/16:1(9Z)/20:2(11Z,14Z))[iso6])