Milk Composition Database: Showing metabocard for TG(16:0/16:0/20:2(11Z,14Z))[iso3] (BMDB0063382)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:20:52 UTC

Update Date

2020-06-04 20:34:23 UTC

MCDB ID

BMDB0063382

Secondary Accession Numbers

BMDB63382

Metabolite Identification

Common Name

TG(16:0/16:0/20:2(11Z,14Z))[iso3]

Description

TG(16:0/16:0/20:2(11Z,14Z))[iso3] 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(16:0/16:0/20:2(11Z,14Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:0/16:0/20:2(11Z,14Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexadecanoyl-2-hexadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerol	HMDB
1-Palmitoyl-2-palmitoyl-3-eicosadienoyl-glycerol	HMDB
TAG(16:0/16:0/20:2)	HMDB
TAG(16:0/16:0/20:2n6)	HMDB
TAG(16:0/16:0/20:2W6)	HMDB
TAG(52:2)	HMDB
TG(16:0/16:0/20:2)	HMDB
TG(16:0/16:0/20:2W6)	HMDB
TG(52:2)	HMDB
Tracylglycerol(16:0/16:0/20:2)	HMDB
Tracylglycerol(16:0/16:0/20:2n6)	HMDB
Tracylglycerol(16:0/16:0/20:2W6)	HMDB
Tracylglycerol(52:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tag(16:0/16:0/20:2(11Z,14Z))	HMDB
Triacylglycerol(16:0/16:0/20:2(11Z,14Z))	HMDB
Triacylglycerol(16:0/16:0/20:2)	HMDB
Triacylglycerol(16:0/16:0/20:2n6)	HMDB
Triacylglycerol(16:0/16:0/20:2W6)	HMDB
Triacylglycerol(52:2)	HMDB
TG(16:0/16:0/20:2(11Z,14Z))	HMDB
TG(16:0/16:0/20:2n6)	SMPDB

Chemical Formula

C₅₅H₁₀₂O₆

Average Molecular Weight

859.415

Monoisotopic Molecular Weight

858.767641004

IUPAC Name

(2S)-2,3-bis(hexadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(2S)-2,3-bis(hexadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3/b19-16-,26-25-/t52-/m0/s1

InChI Key

LYMKCBJXTOVQAA-STCNFZRESA-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	10.75	ALOGPS
logP	19.98	ChemAxon
logS	-8	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	261.93 m³·mol⁻¹	ChemAxon
Polarizability	114.59 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	splash10-004i-0000000090-2cd5fc1386d560f964fa	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000099070-c11e50307afe129f8476	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-0093002010-fbc6971fb009d3fcae4a	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0094000000-26cca496080a9da31fab	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2093000000-4cc33dfa7fd16b1ca009	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0083036090-c6c25a0c5fb3b4ef33db	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-0092001000-ba5408e62a07713a3de6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1093000000-7f9442fb3f4713475456	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-0009009090-aebeeaeae6f5d26f24ce	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0030099070-80778f771ca7cba577b0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-4030023590-d87b9c4761fe3e7a6dec	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-9040002620-913362cba4c701081e3d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-3394002100-1d537874d6476afb67c6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	668 +/- 6 uM	PMID: 30994344	details
Detected and Quantified	1072 +/- 59 uM	PMID: 30994344	details
Detected and Quantified	3094 +/- 208 uM	PMID: 30994344	details
Detected and Quantified	26 +/- 4 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043900

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

131755003

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(16:0/16:0/20:2(11Z,14Z))[iso3] (BMDB0063382)

Structure for BMDB0063382 (TG(16:0/16:0/20:2(11Z,14Z))[iso3])