Bovine Metabolome Database: Showing metabocard for TG(14:0/22:1(13Z)/22:1(13Z)) (BMDB0097354)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 17:00:07 UTC

Update Date

2020-05-20 22:31:40 UTC

BMDB ID

BMDB0097354

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/22:1(13Z)/22:1(13Z))

Description

TG(14:0/22:1(13Z)/22:1(13Z)) 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(14:0/22:1(13Z)/22:1(13Z)) is made up of one tetradecanoyl(R1), one 13Z-docosenoyl(R2), and one 13Z-docosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-erucoyl-3-erucoyl-glycerol	HMDB
1-Tetradecanoyl-2-(13Z-docosenoyl)-3-(13Z-docosenoyl)-glycerol	HMDB
TAG(14:0/22:1/22:1)	HMDB
TAG(58:2)	HMDB
TG(14:0/22:1/22:1)	HMDB
TG(58:2)	HMDB
Tracylglycerol(14:0/22:1/22:1)	HMDB
Tracylglycerol(58:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/22:1(13Z)/22:1(13Z))	Lipid Annotator

Chemical Formula

C₆₁H₁₁₄O₆

Average Molecular Weight

943.577

Monoisotopic Molecular Weight

942.861541391

IUPAC Name

(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (13Z)-docos-13-enoate

Traditional Name

(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (13Z)-docos-13-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

UFZBCZHRQDOVGQ-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	127.44 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
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	splash10-0b93-0000009907-1888b36b84b0ba2f96ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05pc-0098003002-e9d50169b855ad8ca54d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-0089001000-c625fc66d3d59f4ecc2a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0550-3189000000-899d27eb0bbdc32d71e5	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, Positive	splash10-054o-5121004129-269dc7a767d041d67965	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9015002283-daea84330f7926c169c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-2349001010-3f216f234771b53345fc	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	splash10-0b93-0011009907-8557577ea4d486baff47	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0036005209-248335926d9f68d49eb2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0049001000-0f61c894eff586a8c559	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ti-0049000000-6ed4c661665cd0b5aa38	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	splash10-01vk-0009009909-3af03ecf801a5e803f14	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

HMDB0042464

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

131753601

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(14:0/22:1(13Z)/22:1(13Z)) (BMDB0097354)

Structure for BMDB0097354 (TG(14:0/22:1(13Z)/22:1(13Z)))