Bovine Metabolome Database: Showing metabocard for TG(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (BMDB0063050)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:15:59 UTC

Update Date

2020-06-04 20:31:46 UTC

BMDB ID

BMDB0063050

Secondary Accession Numbers

BMDB63050

Metabolite Identification

Common Name

TG(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

Description

TG(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₈H₉₆O₆

Average Molecular Weight

889.4

Monoisotopic Molecular Weight

888.720690811

IUPAC Name

(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tridecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(tridecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C58H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,29,31,34,36,42,45,55H,4-6,8-9,11-15,18,21-23,28,30,32-33,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,31-29-,36-34-,45-42-/t55-/m0/s1

InChI Key

IJSODANHJUMVFP-VJVFEGNNSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

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	10.47	ALOGPS
logP	19.14	ChemAxon
logS	-8.3	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	49	ChemAxon
Refractivity	282.43 m³·mol⁻¹	ChemAxon
Polarizability	112.91 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	splash10-03em-0598072060-1bee943469c0c93a7d12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vn-0495021120-ca7e7710d40b8afc5001	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-044m-0592000220-6da87039918f8af23e14	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bvs-0349020020-028f9eec674b0596db5e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vj-0369010000-dc8861b4706c89dbc422	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-4389000000-588c51e17a322bb07621	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	87 +/- 30 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	286 +/- 16 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	1054 +/- 65 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details
Milk	Detected and Quantified	1.5 +/- 0.1 uM	Not Specified	Not Specified	Normal	PMID: 30994344	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

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

Not Available

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(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (BMDB0063050)

Structure for BMDB0063050 (TG(13:0/20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])