Milk Composition Database: Showing metabocard for TG(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6] (BMDB0063321)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:19:59 UTC

Update Date

2020-06-04 20:15:11 UTC

MCDB ID

BMDB0063321

Secondary Accession Numbers

BMDB63321

Metabolite Identification

Common Name

TG(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6]

Description

TG(15:0/18:1(9Z)/18:3(6Z,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(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6] is considered to be a triradylglycerol lipid molecule. TG(15:0/18:1(9Z)/18:3(6Z,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-(9Z-octadecenoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-glycerol	HMDB
1-Pentadecanoyl-2-oleoyl-3-g-linolenoyl-glycerol	HMDB
TAG(15:0/18:1/18:3)	HMDB
TAG(51:4)	HMDB
TG(15:0/18:1/18:3)	HMDB
TG(51:4)	HMDB
Tracylglycerol(15:0/18:1/18:3)	HMDB
Tracylglycerol(51:4)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₄H₉₆O₆

Average Molecular Weight

841.356

Monoisotopic Molecular Weight

840.720690811

IUPAC Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

Traditional Name

(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(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)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,32,35,51H,4-15,17-18,20-24,29-31,33-34,36-50H2,1-3H3/b19-16-,27-25-,28-26-,35-32-/t51-/m0/s1

InChI Key

IJTQTIQOHKQXGY-OKAMOMJESA-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	10.75	ALOGPS
logP	18.81	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	49	ChemAxon
Refractivity	259.56 m³·mol⁻¹	ChemAxon
Polarizability	110.14 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	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-f555dfdc51e4f62fe998	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-f555dfdc51e4f62fe998	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btd-0000090020-818b8c3ec92d72ac4270	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05dl-0090010010-ac391c2e6439e0f09bbb	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05bf-0090000000-54130880c8461bcc4467	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ec-1090000000-1ac2c743496691d92dc4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ri-0092080050-969f7c21fc304cab4093	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-0069020000-a01a912ebcf7092cc467	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aru-1095000000-a238f028530abfa072ca	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-3360060490-a1efad29f23fe5b8aa7e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-8191010810-ef0bfc7adf19462de0bc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2592000100-fac5a88181f669f3446d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-da572cbb2663eacf2a0b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-da572cbb2663eacf2a0b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000090-da572cbb2663eacf2a0b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-2f81a00578abdfe467af	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-2f81a00578abdfe467af	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0di4-0010090020-7cb57e9349f654832c41	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-38b6ddd6ecc92962e447	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-38b6ddd6ecc92962e447	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xrk-0090099090-233c40474fba12c468de	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	8.6 +/- 0.3 uM	PMID: 30994344	details
Detected and Quantified	20 +/- 2 uM	PMID: 30994344	details
Detected and Quantified	71 +/- 8 uM	PMID: 30994344	details
Detected and Quantified	0.21 +/- 0.02 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043265

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

131754388

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(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6] (BMDB0063321)

Structure for BMDB0063321 (TG(15:0/18:1(9Z)/18:3(6Z,9Z,12Z))[iso6])