Milk Composition Database: Showing metabocard for TG(15:0/15:0/20:2(11Z,14Z))[iso3] (BMDB0063280)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:19:23 UTC

Update Date

2020-06-04 20:33:39 UTC

MCDB ID

BMDB0063280

Secondary Accession Numbers

BMDB63280

Metabolite Identification

Common Name

TG(15:0/15:0/20:2(11Z,14Z))[iso3]

Description

TG(15:0/15:0/20:2(11Z,14Z))[iso3] 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(15:0/15:0/20:2(11Z,14Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(15:0/15:0/20:2(11Z,14Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-pentadecanoyl-3-(11Z,14Z-eicosadienoyl)-glycerol	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-eicosadienoyl-glycerol	HMDB
TAG(15:0/15:0/20:2)	HMDB
TAG(15:0/15:0/20:2n6)	HMDB
TAG(15:0/15:0/20:2W6)	HMDB
TAG(50:2)	HMDB
TG(15:0/15:0/20:2)	HMDB
TG(15:0/15:0/20:2W6)	HMDB
TG(50:2)	HMDB
Tracylglycerol(15:0/15:0/20:2)	HMDB
Tracylglycerol(15:0/15:0/20:2n6)	HMDB
Tracylglycerol(15:0/15:0/20:2W6)	HMDB
Tracylglycerol(50:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tag(15:0/15:0/20:2(11Z,14Z))	HMDB
Triacylglycerol(15:0/15:0/20:2(11Z,14Z))	HMDB
Triacylglycerol(15:0/15:0/20:2)	HMDB
Triacylglycerol(15:0/15:0/20:2n6)	HMDB
Triacylglycerol(15:0/15:0/20:2W6)	HMDB
Triacylglycerol(50:2)	HMDB
TG(15:0/15:0/20:2(11Z,14Z))	HMDB
TG(15:0/15:0/20:2n6)	SMPDB

Chemical Formula

C₅₃H₉₈O₆

Average Molecular Weight

831.361

Monoisotopic Molecular Weight

830.736340876

IUPAC Name

(2S)-2,3-bis(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

Traditional Name

(2S)-2,3-bis(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m0/s1

InChI Key

OEGSGUSCNRLRFO-SOEJSTAXSA-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

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	10.72	ALOGPS
logP	19.09	ChemAxon
logS	-8.1	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	252.73 m³·mol⁻¹	ChemAxon
Polarizability	110.32 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-93c3165e66d5b5243c09	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-93c3165e66d5b5243c09	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00er-0000090030-be4cecbfa6a007f4adf3	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0abl-0093011010-2d395f687e8a05786960	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0abl-0093010000-44465731466ca78bc2f3	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-2193000000-a09a1e121b8411473fc8	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-eaf1283b223bf1dc361c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-eaf1283b223bf1dc361c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0156-0009090090-fd064d37711de63cfd5e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0083072090-618867eb3609544d35e2	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0092010000-ab661117c7855e5f6bed	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-1193000000-3822cdc2355a791e6b1b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000090-b9fd22a0b4e270d0d856	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-4120050590-1a4370aed445d0eaacc8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4u-9030010610-bc55e45c7cb9aed0011e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-4294001300-0c35cd914ccfe0e38161	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-e912eed63cc2639af7e3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-e912eed63cc2639af7e3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00er-0010090030-b8f8f5a4fe6b38378579	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	498 +/- 7 uM	PMID: 30994344	details
Detected and Quantified	845 +/- 7 uM	PMID: 30994344	details
Detected and Quantified	2030 +/- 64 uM	PMID: 30994344	details
Detected and Quantified	20 +/- 1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043005

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

131754139

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(15:0/15:0/20:2(11Z,14Z))[iso3] (BMDB0063280)

Structure for BMDB0063280 (TG(15:0/15:0/20:2(11Z,14Z))[iso3])