Milk Composition Database: Showing metabocard for TG(18:0/14:0/18:1(11Z))[iso6] (BMDB0010428)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:06:28 UTC

Update Date

2020-06-04 20:44:31 UTC

MCDB ID

BMDB0010428

Secondary Accession Numbers

BMDB10428

Metabolite Identification

Common Name

TG(18:0/14:0/18:1(11Z))[iso6]

Description

TG(18:0/14:0/18:1(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. TG(18:0/14:0/18:1(11Z))[iso6] is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Stearoyl-2-myristoyl-3-vaccenoyl-glycerol	HMDB
TAG(18:0/14:0/18:1)	HMDB
TAG(18:0/14:0/18:1n7)	HMDB
TAG(18:0/14:0/18:1W7)	HMDB
TAG(50:1)	HMDB
TG(18:0/14:0/18:1)	HMDB
TG(18:0/14:0/18:1n7)	HMDB
TG(18:0/14:0/18:1W7)	HMDB
TG(50:1)	HMDB
Tracylglycerol(18:0/14:0/18:1)	HMDB
Tracylglycerol(18:0/14:0/18:1n7)	HMDB
Tracylglycerol(18:0/14:0/18:1W7)	HMDB
Tracylglycerol(50:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
(2R)-3-(Octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoic acid	Generator

Chemical Formula

C₅₃H₁₀₀O₆

Average Molecular Weight

833.3575

Monoisotopic Molecular Weight

832.751990932

IUPAC Name

(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate

Traditional Name

(2R)-3-(octadecanoyloxy)-2-(tetradecanoyloxy)propyl (11Z)-octadec-11-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

MITUBFKADCJAMS-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

Solid

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	111.73 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

Not Available

Concentrations

Status	Value		Reference	Details
Detected and Quantified	0.378 uM		PMID: 11913692	details
Detected but not Quantified	Not Applicable		PMID: 1779072	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

53480492

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Showing metabocard for TG(18:0/14:0/18:1(11Z))[iso6] (BMDB0010428)

Structure for BMDB0010428 (TG(18:0/14:0/18:1(11Z))[iso6])