Bovine Metabolome Database: Showing metabocard for TG(14:0/20:1(11Z)/24:1(15Z)) (BMDB0097301)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:55:42 UTC

Update Date

2020-04-22 19:03:35 UTC

BMDB ID

BMDB0097301

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/20:1(11Z)/24:1(15Z))

Description

TG(14:0/20:1(11Z)/24:1(15Z)) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(14:0/20:1(11Z)/24:1(15Z)) is made up of one tetradecanoyl(R1), one 11Z-eicosenoyl(R2), and one 15Z-tetracosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-eicosenoyl-3-nervonoyl-glycerol	HMDB
1-Tetradecanoyl-2-(11-eicosenoyl)-3-(15Z-tetracosanoyl)-glycerol	HMDB
TAG(14:0/20:1/24:1)	HMDB
TAG(58:2)	HMDB
TG(14:0/20:1/24:1)	HMDB
TG(58:2)	HMDB
Tracylglycerol(14:0/20:1/24:1)	HMDB
Tracylglycerol(58:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/20:1(11Z)/24:1(15Z))	Lipid Annotator

Chemical Formula

C₆₁H₁₁₄O₆

Average Molecular Weight

943.577

Monoisotopic Molecular Weight

942.861541391

IUPAC Name

(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2S)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-27-25-23-20-17-14-11-8-5-2/h24-27,58H,4-23,28-57H2,1-3H3/b26-24-,27-25-/t58-/m0/s1

InChI Key

ZIESYZCKIBNJDP-SUORVOMPSA-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

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
Membrane

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	10.74	ALOGPS
logP	22.65	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	58	ChemAxon
Refractivity	289.53 m³·mol⁻¹	ChemAxon
Polarizability	127.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-d954b714282f59ca9c41	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-d954b714282f59ca9c41	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01al-0000099907-9cf4d1884b5ffeaec515	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ar4-0079002002-b19ccb58c02c1744ccc4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05r1-0089000000-7d9d9e930c75f8d5bbe5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar0-4189000000-854944b2d86a6e3cdbf3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000009-2dc947d1b9f7d5eca576	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000009-2dc947d1b9f7d5eca576	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ds-0009009909-6400409da508852faf2a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000009-c4c3ddf905ac5b4e9fdc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000009-c4c3ddf905ac5b4e9fdc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000000009-c4c3ddf905ac5b4e9fdc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0046014209-086a22c4fb5da3f55ca1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0069200000-38a4dbdab20ccf4b0dad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar9-1069100000-923e4254a3db93a08e45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-6e8e562873eab7395983	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-6e8e562873eab7395983	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01al-0031099907-a8a4b4ac0f6c9df4dc23	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-5141023129-f08cede83f155c2c1e7b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9181001172-7db9c39df15956a2dcd5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-3795601030-6ace76ee9015a9b99ead	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0042405

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

131753542

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for TG(14:0/20:1(11Z)/24:1(15Z)) (BMDB0097301)

Structure for BMDB0097301 (TG(14:0/20:1(11Z)/24:1(15Z)))