Milk Composition Database: Showing metabocard for TG(15:0/15:0/18:2(9Z,12Z))[iso3] (BMDB0063276)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:19:19 UTC

Update Date

2020-06-04 20:33:06 UTC

MCDB ID

BMDB0063276

Secondary Accession Numbers

BMDB63276

Metabolite Identification

Common Name

TG(15:0/15:0/18:2(9Z,12Z))[iso3]

Description

TG(15:0/15:0/18:2(9Z,12Z))[iso3] 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(15:0/15:0/18:2(9Z,12Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(15:0/15:0/18:2(9Z,12Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentadecanoyl-2-pentadecanoyl-3-(9Z,12Z-octadecadienoyl)-glycerol	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-linoleoyl-glycerol	HMDB
TAG(15:0/15:0/18:2)	HMDB
TAG(48:2)	HMDB
TG(15:0/15:0/18:2)	HMDB
TG(48:2)	HMDB
Tracylglycerol(15:0/15:0/18:2)	HMDB
Tracylglycerol(48:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(15:0/15:0/18:2(9Z,12Z))	Lipid Annotator

Chemical Formula

C₅₁H₉₄O₆

Average Molecular Weight

803.307

Monoisotopic Molecular Weight

802.705040747

IUPAC Name

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

Traditional Name

(2S)-2,3-bis(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)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,25-26,48H,4-15,17-18,20-24,27-47H2,1-3H3/b19-16-,26-25-/t48-/m0/s1

InChI Key

QMWRBKDPURNASG-UDWYXPPSSA-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	10.68	ALOGPS
logP	18.2	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	48	ChemAxon
Refractivity	243.52 m³·mol⁻¹	ChemAxon
Polarizability	106.16 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-1a2c7f604b4e2f3779be	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-1a2c7f604b4e2f3779be	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h90-0000090030-b56edac785b3dc35399a	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0203-0090020010-75a9bb3549800c299e04	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-0090010000-fb142f7cea129332c3ee	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-1090000000-f9bbd7de286bd5d956b4	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-d007c816adbfb2fac0c8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-d007c816adbfb2fac0c8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0b9i-0090090090-e4ab59c3e12ce00a250e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6030072690-660e25522bd896b700fa	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adu-9030013400-d6e0962b337ff7cbf465	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0as0-5491103100-024abdf52fae406e14a2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0090070060-44489415f07ef3c82a60	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0091010000-d87572f46604a8d3335f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0693-1091000000-c852a4492c6e8ac6d6e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-9450e85f6fd08a5bddb1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-9450e85f6fd08a5bddb1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ixr-0010090030-a4a84bc2f89f546f0ccd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-13192ff05e7cb7e0e213	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	296 +/- 15 uM	PMID: 30994344	details
Detected and Quantified	439 +/- 14 uM	PMID: 30994344	details
Detected and Quantified	1355 +/- 13 uM	PMID: 30994344	details
Detected and Quantified	11 +/- 1 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0043003

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

131754137

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(15:0/15:0/18:2(9Z,12Z))[iso3] (BMDB0063276)

Structure for BMDB0063276 (TG(15:0/15:0/18:2(9Z,12Z))[iso3])