Milk Composition Database: Showing metabocard for TG(16:0/16:0/18:1(11E)) (BMDB0063378)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:20:48 UTC

Update Date

2020-06-04 20:33:47 UTC

MCDB ID

BMDB0063378

Secondary Accession Numbers

BMDB63378

Metabolite Identification

Common Name

TG(16:0/16:0/18:1(11E))

Description

TG(16:0/16:0/18:1(11E)) 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(16:0/16:0/18:1(11E)) is considered to be a triradylglycerol lipid molecule. TG(16:0/16:0/18:1(11E)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Palmitoyl-2-palmitoyl-3-vaccenoyl-glycerol	HMDB
TAG(16:0/16:0/18:1)	HMDB
TAG(16:0/16:0/18:1n7)	HMDB
TAG(16:0/16:0/18:1W7)	HMDB
TAG(50:1)	HMDB
TG(16:0/16:0/18:1)	HMDB
TG(16:0/16:0/18:1n7)	HMDB
TG(16:0/16:0/18:1W7)	HMDB
TG(50:1)	HMDB
Tracylglycerol(16:0/16:0/18:1)	HMDB
Tracylglycerol(16:0/16:0/18:1n7)	HMDB
Tracylglycerol(16:0/16:0/18:1W7)	HMDB
Tracylglycerol(50:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Hexadecanoyl-2-hexadecanoyl-3-(11Z-octadecenoyl)-glycerol	HMDB
TG(16:0/16:0/18:1(11Z))	Lipid Annotator

Chemical Formula

C₅₃H₁₀₀O₆

Average Molecular Weight

833.377

Monoisotopic Molecular Weight

832.75199094

IUPAC Name

(2S)-2,3-bis(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate

Traditional Name

(2S)-2,3-bis(hexadecanoyloxy)propyl (11Z)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h19,22,50H,4-18,20-21,23-49H2,1-3H3/b22-19-/t50-/m0/s1

InChI Key

ZKEWGTVAIGJNBK-ZMSSUMMHSA-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	111.59 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	splash10-0udi-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	splash10-0ugi-0000090030-71fbeb18d422b2f7c692	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06sr-0090010010-332085972d1ab29a8c79	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bu9-0090000000-687e87c965bd857ba7f8	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1090000000-5a308d70b2bedb557084	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3030060490-3bd366df1612a442ac3a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abl-9130011410-88eba66d12273fe17c48	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-6393021000-9ffb7c6d1720dc46cbca	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090060070-4875005e8983400cfb15	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0091010000-1f3b7c4c28e6e8c0a513	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-1091010000-3a2846cbca547d4c03d1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugi-0010090030-eee0b8ea120d50c65de1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-0090090090-4125141807736cc243de	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

HMDB0010416

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027567

KNApSAcK ID

Not Available

Chemspider ID

24768193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480483

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(16:0/16:0/18:1(11E)) (BMDB0063378)

Structure for BMDB0063378 (TG(16:0/16:0/18:1(11E)))