Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-12:0/i-19:0) (BMDB0067665)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:45 UTC

Update Date

2020-04-22 16:19:37 UTC

BMDB ID

BMDB0067665

Secondary Accession Numbers

BMDB67665

Metabolite Identification

Common Name

TG(i-20:0/i-12:0/i-19:0)

Description

TG(i-20:0/i-12:0/i-19:0) 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(i-20:0/i-12:0/i-19:0) is made up of one 18-methylnonadecanoyl(R1), one 10-methylundecanoyl(R2), and one 17-methyloctadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isododecanoyl-3-isononadecanoyl-glycerol	HMDB
TG(51:0)	HMDB
Tag(i-20:0/i-12:0/i-19:0)	HMDB
Tag(51:0)	HMDB
Triacylglycerol(i-20:0/i-12:0/i-19:0)	HMDB
Triacylglycerol(51:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(51:0)	HMDB
Tracylglycerol(i-20:0/i-12:0/i-19:0)	HMDB
TG(i-20:0/i-12:0/i-19:0)	SMPDB

Chemical Formula

C₅₄H₁₀₄O₆

Average Molecular Weight

849.42

Monoisotopic Molecular Weight

848.783291069

IUPAC Name

(2S)-3-[(17-methyloctadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate

Traditional Name

(2S)-3-[(17-methyloctadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

InChI Identifier

InChI=1S/C54H104O6/c1-48(2)40-34-28-22-18-14-10-7-8-12-16-20-24-31-37-43-52(55)58-46-51(60-54(57)45-39-33-27-26-30-36-42-50(5)6)47-59-53(56)44-38-32-25-21-17-13-9-11-15-19-23-29-35-41-49(3)4/h48-51H,7-47H2,1-6H3/t51-/m0/s1

InChI Key

ULHWIPZBRZBGCP-XHIZWQFQSA-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	10.24	ALOGPS
logP	19.79	ChemAxon
logS	-7.9	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	50	ChemAxon
Refractivity	254.94 m³·mol⁻¹	ChemAxon
Polarizability	115.08 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-0000000090-1106c63e15e17379080a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-1106c63e15e17379080a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f72-0000094030-7306cafa099afdddb428	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0293001010-7c3b7d959447eabd10e3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-0194000000-9aa12cd21555443995bc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ot-3493000000-c631301fdb6f8a040bee	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0153032090-a459d7da93940f2f6d2a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01r2-0298021010-573d71f9dee487faa232	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tb-2398011000-6231ce81b7cb56668e2c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-6820022190-88621983d625a6cfea54	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5i-9610012210-4778d5b12ef8eb5b97fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-5933000100-4e07aea21d69154e9da4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0000000090-365a203151f322c3d027	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-f995cfd7a13a01e49dc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-f995cfd7a13a01e49dc2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f72-0010094030-aa7b8c661cac7862fcc9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-5410c14454c61279c57a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-5410c14454c61279c57a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-0009099090-8f3c23f8c0e728dfbe24	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

HMDB0064284

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036316

KNApSAcK ID

Not Available

Chemspider ID

59665850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771915

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(i-20:0/i-12:0/i-19:0) (BMDB0067665)

Structure for BMDB0067665 (TG(i-20:0/i-12:0/i-19:0))