Milk Composition Database: Showing metabocard for TG(15:0/16:1(9Z)/20:1(11Z))[iso6] (BMDB0063296)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:19:37 UTC

Update Date

2020-06-04 20:26:54 UTC

MCDB ID

BMDB0063296

Secondary Accession Numbers

BMDB63296

Metabolite Identification

Common Name

TG(15:0/16:1(9Z)/20:1(11Z))[iso6]

Description

TG(15:0/16:1(9Z)/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(15:0/16:1(9Z)/20:1(11Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/16:1(9Z)/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-hexadecenoyl)-3-(11-eicosenoyl)-glycerol	HMDB
1-Pentadecanoyl-2-palmitoleoyl-3-eicosenoyl-glycerol	HMDB
TAG(15:0/16:1/20:1)	HMDB
TAG(51:2)	HMDB
TG(15:0/16:1/20:1)	HMDB
TG(51:2)	HMDB
Tracylglycerol(15:0/16:1/20:1)	HMDB
Tracylglycerol(51:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/16:1(9Z)/20:1(11Z))	Lipid Annotator

Chemical Formula

C₅₄H₁₀₀O₆

Average Molecular Weight

845.388

Monoisotopic Molecular Weight

844.75199094

IUPAC Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (11Z)-icos-11-enoate

Traditional Name

(2S)-2-[(9Z)-hexadec-9-enoyloxy]-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/CCCCCC

InChI Identifier

InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h20,23,25-26,51H,4-19,21-22,24,27-50H2,1-3H3/b23-20-,26-25-/t51-/m0/s1

InChI Key

XJHCUGZLVVQPLJ-KYBOZFGKSA-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	10.73	ALOGPS
logP	19.53	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	51	ChemAxon
Refractivity	257.33 m³·mol⁻¹	ChemAxon
Polarizability	112.16 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	splash10-03di-0000000090-556926577a6795431e1e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-556926577a6795431e1e	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue7-0000094030-45755eb8eedf3dbdf56c	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-0092010010-d31a24fd6fb6bbe22fc0	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-0093000000-b49d3ebbce8b9d401e34	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-2092000000-29ed4895ddcd7f466663	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0083053090-f8de7a4fbfe2908a0aac	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0092010000-0f2fd949efd4dcc1db28	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-1093000000-7eebd7b7098e743ded4e	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-670e868858ccf3513066	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-670e868858ccf3513066	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-15mk-0009099090-ff61740790966caa12ed	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-aa7f5760d96dd8353c53	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-aa7f5760d96dd8353c53	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f7g-0020094030-9794c3971974abfd7163	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002k-5250061490-cfbd590aa28ff8dae2cc	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9230001410-07743d860e7a84022d8a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f76-5495002200-2fba99af085faf3f552b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d777aabac8c3cfe214c3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d777aabac8c3cfe214c3	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000090-d777aabac8c3cfe214c3	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	69 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	77 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	354 +/- 25 uM	PMID: 30994344	details
Detected and Quantified	2.7 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043202

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

131754329

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(15:0/16:1(9Z)/20:1(11Z))[iso6] (BMDB0063296)

Structure for BMDB0063296 (TG(15:0/16:1(9Z)/20:1(11Z))[iso6])