Bovine Metabolome Database: Showing metabocard for TG(14:0/15:0/20:1(11Z))[iso6] (BMDB0063073)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:16:19 UTC

Update Date

2020-06-04 20:27:18 UTC

BMDB ID

BMDB0063073

Secondary Accession Numbers

BMDB63073

Metabolite Identification

Common Name

TG(14:0/15:0/20:1(11Z))[iso6]

Description

TG(14:0/15:0/20:1(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(14:0/15:0/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(14:0/15:0/20:1(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-pentadecanoyl-3-eicosenoyl-glycerol	HMDB
1-Tetradecanoyl-2-pentadecanoyl-3-(11-eicosenoyl)-glycerol	HMDB
TAG(14:0/15:0/20:1)	HMDB
TAG(49:1)	HMDB
TG(14:0/15:0/20:1)	HMDB
TG(49:1)	HMDB
Tracylglycerol(14:0/15:0/20:1)	HMDB
Tracylglycerol(49:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/15:0/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₂H₉₈O₆

Average Molecular Weight

819.35

Monoisotopic Molecular Weight

818.736340876

IUPAC Name

(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate

Traditional Name

(2S)-2-(pentadecanoyloxy)-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)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-23-20-17-14-11-8-5-2/h24-25,49H,4-23,26-48H2,1-3H3/b25-24-/t49-/m0/s1

InChI Key

KGFYMRDBADNRFA-AHTWSVOLSA-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	10.65	ALOGPS
logP	19.01	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	50	ChemAxon
Refractivity	247.01 m³·mol⁻¹	ChemAxon
Polarizability	109.69 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-5ad4d9febda1096908dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-5ad4d9febda1096908dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0atf-0000090020-a329baf8d61500d9ba63	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0083080090-bedaea73f82b727c9070	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0091010000-2009321e56134c20fa5f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-1194000000-5931b9d101965e8a683f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-6350050190-2aede268fce812d9e237	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-9140111410-ba05700a31a5afe85421	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-4393012000-de91a581f1c9ec28f72d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-ad242ee2227a8ca07edf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-ad242ee2227a8ca07edf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000090-ad242ee2227a8ca07edf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-08244e4c889b3906d3a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-08244e4c889b3906d3a9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r6-0010090020-1d92f013b32134723ed2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-e930564f9cbaa285e84d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-e930564f9cbaa285e84d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ak-0004090040-03c87ac70c7dd9d3f96a	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	73 +/- 54 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	169 +/- 4 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	383 +/- 11 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	5.2 +/- 0.1 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042102

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

131753248

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(14:0/15:0/20:1(11Z))[iso6] (BMDB0063073)

Structure for BMDB0063073 (TG(14:0/15:0/20:1(11Z))[iso6])