Bovine Metabolome Database: Showing metabocard for TG(20:1(11Z)/15:0/24:1(15Z)) (BMDB0104212)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-26 06:10:50 UTC

Update Date

2020-04-22 19:47:17 UTC

BMDB ID

BMDB0104212

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

TG(20:1(11Z)/15:0/24:1(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(20:1(11Z)/15:0/24:1(15Z)) is made up of one 11Z-eicosenoyl(R1), one pentadecanoyl(R2), and one 15Z-tetracosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(11-Eicosenoyl)-2-pentadecanoyl-3-(15Z-tetracosanoyl)-glycerol	HMDB
1-Eicosenoyl-2-pentadecanoyl-3-nervonoyl-glycerol	HMDB
TAG(20:1/15:0/24:1)	HMDB
TAG(59:2)	HMDB
TG(20:1/15:0/24:1)	HMDB
TG(59:2)	HMDB
Tracylglycerol(20:1/15:0/24:1)	HMDB
Tracylglycerol(59:2)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(20:1(11Z)/15:0/24:1(15Z))	Lipid Annotator

Chemical Formula

C₆₂H₁₁₆O₆

Average Molecular Weight

957.604

Monoisotopic Molecular Weight

956.877191455

IUPAC Name

(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2R)-3-[(11Z)-icos-11-enoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h25-28,59H,4-24,29-58H2,1-3H3/b27-25-,28-26-/t59-/m0/s1

InChI Key

ISRGWKSVTOCKBL-WPKSTOBMSA-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	10.73	ALOGPS
logP	23.09	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	59	ChemAxon
Refractivity	294.13 m³·mol⁻¹	ChemAxon
Polarizability	129.55 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, Negative	splash10-0aov-0059000101-d99eb0071fa1cdc5bde4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-066u-0039000000-5a30e8b5d2fba5a654e8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-3069000000-64a3856705540c5a0ae7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0047021309-25b706b97434cba918c9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0095200000-507c89d41b0fa6e68c41	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-2159000000-ee75e7d3505120ce74ab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-076acf4da54e2b911082	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-076acf4da54e2b911082	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066z-0000099907-2de3aa0ae9352c8f9caa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-0f7ac1e93b2048797734	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-0f7ac1e93b2048797734	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04vk-0009090909-bd52b1ba15023d1fca76	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-332af116c09e977c6436	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-332af116c09e977c6436	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mq-0031099907-58a0930118f7db9b2014	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-6551022419-0b36df5951a29d66e26a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0axs-9340000312-00c65572d920d283e940	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-005c-4692000500-6584be31ab58046b79e7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-b08488084c21c4150fa9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-b08488084c21c4150fa9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-b08488084c21c4150fa9	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

HMDB0050322

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

131761074

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(20:1(11Z)/15:0/24:1(15Z)) (BMDB0104212)

Structure for BMDB0104212 (TG(20:1(11Z)/15:0/24:1(15Z)))