Bovine Metabolome Database: Showing metabocard for TG(12:0/12:0/20:0) (BMDB0076416)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-06 04:34:31 UTC

Update Date

2020-04-22 17:15:18 UTC

BMDB ID

BMDB0076416

Secondary Accession Numbers

BMDB76416

Metabolite Identification

Common Name

TG(12:0/12:0/20:0)

Description

TG(12:0/12:0/20:0) 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(12:0/12:0/20:0) is made up of one dodecanoyl(R1), one dodecanoyl(R2), and one eicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
TG(12:0/12:0/20:0)	Lipid Annotator
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(12:0/12:0/20:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-dodecanoyl-3-arachidonyl-glycerol	Lipid Annotator, HMDB
TAG(12:0/12:0/20:0)	Lipid Annotator, HMDB
TG(44:0)	Lipid Annotator, HMDB
TAG(44:0)	Lipid Annotator, HMDB
Tracylglycerol(44:0)	Lipid Annotator, HMDB
1-dodecanoyl-2-dodecanoyl-3-eicosanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB

Chemical Formula

C₄₇H₉₀O₆

Average Molecular Weight

751.231

Monoisotopic Molecular Weight

750.673740618

IUPAC Name

(2S)-2,3-bis(dodecanoyloxy)propyl icosanoate

Traditional Name

(2S)-2,3-bis(dodecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C47H90O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-40-46(49)52-43-44(53-47(50)41-38-35-32-28-18-15-12-9-6-3)42-51-45(48)39-36-33-30-27-17-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m0/s1

InChI Key

WHPQIRWYYJWYIM-SJARJILFSA-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

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell 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	10.45	ALOGPS
logP	17.15	ChemAxon
logS	-7.8	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	46	ChemAxon
Refractivity	222.89 m³·mol⁻¹	ChemAxon
Polarizability	100.76 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	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-9f92ed63872ff1906648	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0000990700-f9df8d0db83a9fce0408	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000900-cfb2a1044af746aa90d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0323150900-f038c97d7bbcf6dd8088	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-0393120100-8581747866482b9227a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01r2-1954020000-42173f02667b70a86b36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000900-74e2e9ce308583532d2f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-0009090900-d830b5a036f8f404aee3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-396f0aa897904e4bc62c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udr-0110990700-357d21c69e350f2af928	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1110021900-a725e8b512f0f38238aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kai-5720249400-c68dd0ddabe8e7695d27	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-4892001000-ff4797710404129a9a37	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0095022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066808

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

131803198

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(12:0/12:0/20:0) (BMDB0076416)

Structure for BMDB0076416 (TG(12:0/12:0/20:0))