Bovine Metabolome Database: Showing metabocard for TG(14:0/18:1(9Z)/20:1(11Z))[iso6] (BMDB0063123)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:17:03 UTC

Update Date

2020-06-04 20:34:20 UTC

BMDB ID

BMDB0063123

Secondary Accession Numbers

BMDB63123

Metabolite Identification

Common Name

TG(14:0/18:1(9Z)/20:1(11Z))[iso6]

Description

TG(14:0/18:1(9Z)/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(14:0/18:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/18:1(9Z)/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-Myristoyl-2-oleoyl-3-eicosenoyl-glycerol	HMDB
1-Tetradecanoyl-2-(9Z-octadecenoyl)-3-(11-eicosenoyl)-glycerol	HMDB
TAG(14:0/18:1/20:1)	HMDB
TAG(52:2)	HMDB
TG(14:0/18:1/20:1)	HMDB
TG(52:2)	HMDB
Tracylglycerol(14:0/18:1/20:1)	HMDB
Tracylglycerol(52:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/18:1(9Z)/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₅H₁₀₂O₆

Average Molecular Weight

859.415

Monoisotopic Molecular Weight

858.767641004

IUPAC Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate

Traditional Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h24-26,28,52H,4-23,27,29-51H2,1-3H3/b26-24-,28-25-/t52-/m0/s1

InChI Key

PKXAVJXEGNYXLJ-DZEPMMRRSA-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

Ontology

Status

Detected and Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

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	10.74	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	114.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057j-0000094030-b791b17d86816c30a625	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0065052090-a0de7575cdc77d1f4808	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0069010000-ea271ae9ed731074cdb4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-1098000000-17f2ed76e52d5d1b7a20	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-5260051290-5be86595580dd60c2059	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9180001450-9e585f962c1224c1d449	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-3597010200-a8b710bdeef78819f313	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-0009099090-ef58227a98be0af7874b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057j-0020094030-ee3416e4fe8a4354855b	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	668 +/- 6 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	1072 +/- 59 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	3094 +/- 208 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	26 +/- 4 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042372

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

131753510

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(14:0/18:1(9Z)/20:1(11Z))[iso6] (BMDB0063123)

Structure for BMDB0063123 (TG(14:0/18:1(9Z)/20:1(11Z))[iso6])