Milk Composition Database: Showing metabocard for TG(15:0/16:0/18:2(9Z,12Z))[iso6] (BMDB0063286)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:19:28 UTC

Update Date

2020-06-04 20:23:39 UTC

MCDB ID

BMDB0063286

Secondary Accession Numbers

BMDB63286

Metabolite Identification

Common Name

TG(15:0/16:0/18:2(9Z,12Z))[iso6]

Description

TG(15:0/16:0/18:2(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(15:0/16:0/18:2(9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/16:0/18:2(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-Pentadecanoyl-2-hexadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerol	HMDB
1-Pentadecanoyl-2-palmitoyl-3-linoleoyl-glycerol	HMDB
TAG(15:0/16:0/18:2)	HMDB
TAG(49:2)	HMDB
TG(15:0/16:0/18:2)	HMDB
TG(49:2)	HMDB
Tracylglycerol(15:0/16:0/18:2)	HMDB
Tracylglycerol(49:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/16:0/18:2(9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₂H₉₆O₆

Average Molecular Weight

817.334

Monoisotopic Molecular Weight

816.720690811

IUPAC Name

(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,25-26,49H,4-15,17-18,20-24,27-48H2,1-3H3/b19-16-,26-25-/t49-/m0/s1

InChI Key

DDWAXVHDVUVXSQ-ZDFZEWNHSA-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	10.71	ALOGPS
logP	18.64	ChemAxon
logS	-8	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	248.12 m³·mol⁻¹	ChemAxon
Polarizability	108.31 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	splash10-001i-0000000090-65d89e30ece759308597	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-65d89e30ece759308597	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-042r-0000090020-6bf1247383de57a036d7	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-072c-0090010010-7ce1aeb45a8b295ab488	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0203-0090000000-7efd151ff3abda5e7778	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-2090000000-b6b5d299aab4cdc40925	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-39543117b1776265cab9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-39543117b1776265cab9	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01k0-0040090040-cce0f41ea8247fc8a700	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-1cd4c0c80270bcd9ea08	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-1cd4c0c80270bcd9ea08	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000090-1cd4c0c80270bcd9ea08	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090050050-40b040034921965dbc22	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0091010000-e0646c18c2ef2c08ca90	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05qc-1091000000-3f02ddc517eaaf1e6f2c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-3b49e6675437b4cdaec8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-3b49e6675437b4cdaec8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-042r-0010090020-0c5ebad45d6dc5077b1a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014r-5180072790-77d99372000eac1dc8d9	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9130011400-9b27608b4944c9163f1a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0670-6494011200-e5662cfc9153fdb87dde	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	43 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	63 +/- 3 uM	PMID: 30994344	details
Detected and Quantified	196 +/- 4 uM	PMID: 30994344	details
Detected and Quantified	1.6 +/- 0.1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043032

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

131754166

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(15:0/16:0/18:2(9Z,12Z))[iso6] (BMDB0063286)

Structure for BMDB0063286 (TG(15:0/16:0/18:2(9Z,12Z))[iso6])