Milk Composition Database: Showing metabocard for TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] (BMDB0063332)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:20:09 UTC

Update Date

2020-06-04 20:20:55 UTC

MCDB ID

BMDB0063332

Secondary Accession Numbers

BMDB63332

Metabolite Identification

Common Name

TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6]

Description

TG(15:0/18:2(9Z,12Z)/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(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/18:2(9Z,12Z)/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-Pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(11-eicosenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-linoleoyl-3-eicosenoyl-glycerol	HMDB
TAG(15:0/18:2/20:1)	HMDB
TAG(53:3)	HMDB
TG(15:0/18:2/20:1)	HMDB
TG(53:3)	HMDB
Tracylglycerol(15:0/18:2/20:1)	HMDB
Tracylglycerol(53:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/18:2(9Z,12Z)/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₆H₁₀₂O₆

Average Molecular Weight

871.426

Monoisotopic Molecular Weight

870.767641004

IUPAC Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate

Traditional Name

(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-27,29,53H,4-16,18-19,21-24,28,30-52H2,1-3H3/b20-17-,27-25-,29-26-/t53-/m0/s1

InChI Key

RHODOWWOHRDFEP-ULHRXQEYSA-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	10.81	ALOGPS
logP	20.06	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	52	ChemAxon
Refractivity	267.65 m³·mol⁻¹	ChemAxon
Polarizability	115.13 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	splash10-000i-0000000090-d94538451f823a694cbf	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-d94538451f823a694cbf	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ox-0000094030-f70ecc41fa2601365929	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0092010010-47b32dc09c59add16b5b	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-0094000000-06fa1c3413782e55bb84	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-2092000000-61fed1ca3408d7fdbfc9	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-4240041390-9beb4e7456702b68b909	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-8390001320-6402c2e298cc005e12b4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1394000000-1cb6b02f9bd273a6bcb9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0075034090-bdba18a0ca115ad7b20a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0089010000-60e8384e6fecc0e03e11	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2097000000-ec8828b6dd2d1e01b042	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-2ed6501835d1a0c9eb52	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2ed6501835d1a0c9eb52	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ak-0009099090-d35c937fa1208d23d479	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-95a70bce940198e3eb0b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-95a70bce940198e3eb0b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ox-0020094030-f0d1fff27d4a6ce91e7e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-6d2b3e2f9cec284401b0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-6d2b3e2f9cec284401b0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000090-6d2b3e2f9cec284401b0	2021-09-23	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	12.4 +/- 0.4 uM	PMID: 30994344	details
Detected and Quantified	24 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	117 +/- 5 uM	PMID: 30994344	details
Detected and Quantified	0.58 +/- 0.02 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043405

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

131754526

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(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6] (BMDB0063332)

Structure for BMDB0063332 (TG(15:0/18:2(9Z,12Z)/20:1(11Z))[iso6])