Milk Composition Database: Showing metabocard for TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] (BMDB0063536)

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 20:17:45 UTC

MCDB ID

BMDB0063536

Secondary Accession Numbers

BMDB63536

Metabolite Identification

Common Name

TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6]

Description

TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[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(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[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-octadecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-glycerol	HMDB
1-Stearoyl-2-oleoyl-3-eicosapentaenoyl-glycerol	HMDB
TAG(18:0/18:1/20:5)	HMDB
TAG(56:6)	HMDB
TG(18:0/18:1/20:5)	HMDB
TG(56:6)	HMDB
Tracylglycerol(18:0/18:1/20:5)	HMDB
Tracylglycerol(56:6)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))	Lipid Annotator

Chemical Formula

C₅₉H₁₀₂O₆

Average Molecular Weight

907.459

Monoisotopic Molecular Weight

906.767641004

IUPAC Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

Traditional Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,31-32,34,40,43,56H,4-6,8-9,11-15,17-18,20-24,26,29-30,33,35-39,41-42,44-55H2,1-3H3/b10-7-,19-16-,28-25-,31-27-,34-32-,43-40-/t56-/m0/s1

InChI Key

BLNSKVFNUJRUQY-NUJVEXSKSA-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	20.31	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	284.8 m³·mol⁻¹	ChemAxon
Polarizability	118.37 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	splash10-05w0-0083009023-d1db5e593fdf5b7720c3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0094003020-fd1f350ddf1428a391ac	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-0092001230-bc16d72f141614dea546	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f89-0092002001-578e3bcc59423fa4c9b0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-0094001000-37faea5a882e1c6d5834	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f89-2093000000-f499bcfb319708d8b37a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-98d669b118053fcf5265	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-98d669b118053fcf5265	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-98d669b118053fcf5265	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-c8f8d9bccd899f2715b1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-c8f8d9bccd899f2715b1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0do0-0004009004-796a1e340f3102ced7aa	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-3130006298-d3cf0a01409c3dc5d7ed	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-5070001290-e494ef7038ebd9d3785c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0293001100-fe041722c40c329c869a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pir-0059007004-d1d3127e788d0f9012fe	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-0029000000-86d179c76647221aabe4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1069000000-c1df3c14a42f0e21174b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-dcd9a1e5957b16058d68	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-dcd9a1e5957b16058d68	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adi-0010009002-101f9465a209d07f7888	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	6.4 +/- 0.1 uM	PMID: 30994344	details
Detected and Quantified	14 +/- 1 uM	PMID: 30994344	details
Detected and Quantified	85 +/- 2 uM	PMID: 30994344	details
Detected and Quantified	0.25 +/- 0.01 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0044961

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

131755974

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(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6] (BMDB0063536)

Structure for BMDB0063536 (TG(18:0/18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))[iso6])