Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-14:0/i-21:0) (BMDB0067630)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:07 UTC

Update Date

2020-04-22 16:19:24 UTC

BMDB ID

BMDB0067630

Secondary Accession Numbers

BMDB67630

Metabolite Identification

Common Name

TG(i-20:0/i-14:0/i-21:0)

Description

TG(i-20:0/i-14:0/i-21:0) 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-14:0/i-21:0) is made up of one 18-methylnonadecanoyl(R1), one 12-methyltridecanoyl(R2), and one 19-methyleicosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isotetradecanoyl-3-isoheneicosanoyl-glycerol	HMDB
TG(55:0)	HMDB
Tag(i-20:0/i-14:0/i-21:0)	HMDB
Tag(55:0)	HMDB
Triacylglycerol(i-20:0/i-14:0/i-21:0)	HMDB
Triacylglycerol(55:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tracylglycerol(i-20:0/i-14:0/i-21:0)	HMDB
Tracylglycerol(55:0)	HMDB
TG(i-20:0/i-14:0/i-21:0)	SMPDB

Chemical Formula

C₅₈H₁₁₂O₆

Average Molecular Weight

905.528

Monoisotopic Molecular Weight

904.845891326

IUPAC Name

(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate

Traditional Name

(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C58H112O6/c1-52(2)44-38-32-26-20-16-12-8-7-9-14-18-22-29-35-41-47-56(59)62-50-55(64-58(61)49-43-37-31-25-24-28-34-40-46-54(5)6)51-63-57(60)48-42-36-30-23-19-15-11-10-13-17-21-27-33-39-45-53(3)4/h52-55H,7-51H2,1-6H3/t55-/m1/s1

InChI Key

HLLYYLQSXPOCMR-KZRJWCEASA-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	10.33	ALOGPS
logP	21.56	ChemAxon
logS	-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	54	ChemAxon
Refractivity	273.34 m³·mol⁻¹	ChemAxon
Polarizability	123.64 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	splash10-00di-0000000009-e70e5c7e6252f8ee8c86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-e70e5c7e6252f8ee8c86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0000094003-9453caa5e2b34dc0f07d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06vl-0049002001-4306c9784665274959f4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-0049000000-9260605aa837874ff313	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06vi-3179000000-5fcd868483a1df05bed2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0027043009-0914fac50c5890338f64	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0m29-0079020000-b90b2acebca28b0ea178	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1149010000-47c3df5a8d831ad800fe	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000009-00c6dd835d7efaa7b0b6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6541031019-c937cc4cc4ccd895d766	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bti-9430021211-6cded6c508cbf223cc2e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fu-5697000100-d62315277a40482d6900	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-03016e1fa888e42abf74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-03016e1fa888e42abf74	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02ai-0009099009-47ae5c0ef64e6d6aa685	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000009-c705e8a6fbb38d1be275	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000009-c705e8a6fbb38d1be275	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0010094003-4f29e3e84076d9edb880	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

HMDB0064249

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036283

KNApSAcK ID

Not Available

Chemspider ID

59665815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771880

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-14:0/i-21:0) (BMDB0067630)

Structure for BMDB0067630 (TG(i-20:0/i-14:0/i-21:0))