Milk Composition Database: Showing metabocard for TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3] (BMDB0063446)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-08-29 17:21:53 UTC

Update Date

2020-06-04 20:30:54 UTC

MCDB ID

BMDB0063446

Secondary Accession Numbers

BMDB63446

Metabolite Identification

Common Name

TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3]

Description

TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[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(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3] is considered to be a triradylglycerol lipid molecule. TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(9Z-Hexadecenoyl)-2-(9Z-hexadecenoyl)-3-(13Z-docosenoyl)-glycerol	HMDB
1-Palmitoleoyl-2-palmitoleoyl-3-erucoyl-glycerol	HMDB
TAG(16:1/16:1/22:1)	HMDB
TAG(54:3)	HMDB
TG(16:1/16:1/22:1)	HMDB
TG(54:3)	HMDB
Tracylglycerol(16:1/16:1/22:1)	HMDB
Tracylglycerol(54:3)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(16:1(9Z)/16:1(9Z)/22:1(13Z))	Lipid Annotator

Chemical Formula

C₅₇H₁₀₄O₆

Average Molecular Weight

885.453

Monoisotopic Molecular Weight

884.783291069

IUPAC Name

(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (13Z)-docos-13-enoate

Traditional Name

(2R)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h20-21,23-26,54H,4-19,22,27-53H2,1-3H3/b23-20-,24-21-,26-25-/t54-/m0/s1

InChI Key

HJRVVCOWJQUKTM-GWYBQCJYSA-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	10.82	ALOGPS
logP	20.51	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	53	ChemAxon
Refractivity	272.25 m³·mol⁻¹	ChemAxon
Polarizability	117.06 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	splash10-0udi-0000000009-7ebc474373ce1c8c3388	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-7ebc474373ce1c8c3388	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001t-0000099061-1e89152fdfbf9cc82bc2	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0098003020-2199da2cb954a7112954	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-0097001000-bb9ef20c57a71b139ff1	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-2095000000-8303e09c83c66240816a	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-097b30c1482aeffb7a6d	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001a-5611026590-6259c0a6ea5088d69970	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9131012820-21d0b7b190aeeee3b2ab	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-4490003100-6e507b1c41175e365ae0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0055025090-6132741fff128b95af73	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-0094001000-33c0a1c903baefae3bd5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kei-1095000000-589830d88e0930f10b15	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-b51e216d371e6bc4a198	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-b51e216d371e6bc4a198	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001t-0011099061-2e17bb0c053a633a3625	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-c3421f8aa464f3fa874b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-c3421f8aa464f3fa874b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0xro-0090099090-86ce0aa89519227cca9e	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	164 +/- 12 uM	PMID: 30994344	details
Detected and Quantified	230 +/- 16 uM	PMID: 30994344	details
Detected and Quantified	738 +/- 17 uM	PMID: 30994344	details
Detected and Quantified	7.6 +/- 0.2 uM	PMID: 30994344	details

External Links

HMDB ID

HMDB0048594

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

131759418

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(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3] (BMDB0063446)

Structure for BMDB0063446 (TG(16:1(9Z)/16:1(9Z)/22:1(13Z))[iso3])