Milk Composition Database: Showing metabocard for TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] (BMDB0063426)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:21:34 UTC

Update Date

2020-06-04 20:28:58 UTC

MCDB ID

BMDB0063426

Secondary Accession Numbers

BMDB63426

Metabolite Identification

Common Name

TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6]

Description

TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[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(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[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-(6Z,9Z,12Z-octadecatrienoyl)-3-(11-eicosenoyl)-glycerol	HMDB
1-Palmitoyl-2-g-linolenoyl-3-eicosenoyl-glycerol	HMDB
TAG(16:0/18:3/20:1)	HMDB
TAG(54:4)	HMDB
TG(16:0/18:3/20:1)	HMDB
TG(54:4)	HMDB
Tracylglycerol(16:0/18:3/20:1)	HMDB
Tracylglycerol(54:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₇H₁₀₂O₆

Average Molecular Weight

883.437

Monoisotopic Molecular Weight

882.767641004

IUPAC Name

(2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate

Traditional Name

(2S)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29,36,39,54H,4-16,18-19,21-24,28,30-35,37-38,40-53H2,1-3H3/b20-17-,27-25-,29-26-,39-36-/t54-/m0/s1

InChI Key

ATZQIXHEMLCJGM-UNBNYWLFSA-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	10.83	ALOGPS
logP	20.14	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	52	ChemAxon
Refractivity	273.36 m³·mol⁻¹	ChemAxon
Polarizability	116.73 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	splash10-0udi-0000000009-bab45005b699dac59464	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-bab45005b699dac59464	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0an9-0000049030-e17a0f547ce86122efc3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0092001010-fecd50d9f6039de7db40	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0094000000-33cdcf4f4b9fbeb9c86e	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2092000000-acb58f73788596492e9a	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-0075016090-d02fc5e640437b8c4422	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-0079000000-1c1e74aa7320afa3a016	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2097000000-80664fbf24cdf3222f51	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-b856168ca2272824458b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-b856168ca2272824458b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04k0-0004009040-20e4830abc27ce63a9a6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-e1fb01133d4439a07b23	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-e1fb01133d4439a07b23	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0an9-0020049030-74fba6f105c559311add	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2220012390-21f304e9cd4539bce81a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08mi-9140002460-3d653b4101024c970baf	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-3496001300-6698508754b274a8cc4e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	85 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	102 +/- 7 uM	PMID: 30994344	details
Detected and Quantified	496 +/- 6 uM	PMID: 30994344	details
Detected and Quantified	3.3 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0044286

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

131755345

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(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6] (BMDB0063426)

Structure for BMDB0063426 (TG(16:0/18:3(6Z,9Z,12Z)/20:1(11Z))[iso6])