Milk Composition Database: Showing metabocard for TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] (BMDB0063537)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:23:24 UTC

Update Date

2020-06-04 20:26:22 UTC

MCDB ID

BMDB0063537

Secondary Accession Numbers

BMDB63537

Metabolite Identification

Common Name

TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6]

Description

TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[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(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol	HMDB
1-Stearoyl-2-linoleoyl-3-g-linolenoyl-glycerol	HMDB
TAG(18:0/18:2/18:3)	HMDB
TAG(54:5)	HMDB
TG(18:0/18:2/18:3)	HMDB
TG(54:5)	HMDB
Tracylglycerol(18:0/18:2/18:3)	HMDB
Tracylglycerol(54:5)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₇H₁₀₀O₆

Average Molecular Weight

881.421

Monoisotopic Molecular Weight

880.75199094

IUPAC Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Traditional Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,34,37,54H,4-15,17,20,22-24,26,29,31-33,35-36,38-53H2,1-3H3/b19-16-,21-18-,28-25-,30-27-,37-34-/t54-/m1/s1

InChI Key

FOOVNYMOCOZYCS-FEJMAITCSA-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
Octadecanoid
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	10.78	ALOGPS
logP	19.78	ChemAxon
logS	-8.2	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	274.48 m³·mol⁻¹	ChemAxon
Polarizability	115.34 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-9db9af1b2aed84ebe94d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-9db9af1b2aed84ebe94d	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0000049030-c7e522df756c568b0737	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-0093042070-0eaa9c0556b9e091c611	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067i-0039010000-75237447818a9c625f4a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-069r-1098001000-58e6f52686083f4c7f64	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000009-598f2b31b774a5935ca4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-1b2b1dfad3b8fbc5fac4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k9i-0040009040-918e8f9826c411b41efe	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-b4dbb72e481480e64ab8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-b4dbb72e481480e64ab8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-0020049030-fe9cc59ed1ddcf52f96b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2140012590-7a57d84fac5ecb5ecd35	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-6191000510-f43b7b903fa613f0e809	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0190000000-35a432c1fb1960ce07cc	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	39 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	91 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	314 +/- 11 uM	PMID: 30994344	details
Detected and Quantified	1.3 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0045086

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

131756093

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(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6] (BMDB0063537)

Structure for BMDB0063537 (TG(18:0/18:2(9Z,12Z)/18:3(6Z,9Z,12Z))[iso6])