Bovine Metabolome Database: Showing metabocard for TG(i-20:0/i-19:0/18:0) (BMDB0067668)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 19:23:48 UTC

Update Date

2020-04-22 16:19:38 UTC

BMDB ID

BMDB0067668

Secondary Accession Numbers

BMDB67668

Metabolite Identification

Common Name

TG(i-20:0/i-19:0/18:0)

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isoeicosanoyl-2-isononadecanoyl-3-stearoyl-glycerol	HMDB
TG(57:0)	HMDB
Tag(i-20:0/i-19:0/18:0)	HMDB
Tag(57:0)	HMDB
Triacylglycerol(i-20:0/i-19:0/18:0)	HMDB
Triacylglycerol(57:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
1-Isoeicosanoyl-2-isononadecanoyl-3-octadecanoyl-glycerol	HMDB
Tracylglycerol(i-20:0/i-19:0/18:0)	HMDB
Tracylglycerol(57:0)	HMDB
TG(i-20:0/i-19:0/18:0)	SMPDB

Chemical Formula

C₆₀H₁₁₆O₆

Average Molecular Weight

933.582

Monoisotopic Molecular Weight

932.877191455

IUPAC Name

(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(octadecanoyloxy)propyl 18-methylnonadecanoate

Traditional Name

(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(octadecanoyloxy)propyl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-20-25-30-35-40-45-50-58(61)64-53-57(66-60(63)52-47-42-37-32-27-22-17-19-24-29-34-39-44-49-56(4)5)54-65-59(62)51-46-41-36-31-26-21-16-15-18-23-28-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m1/s1

InChI Key

IZVUXGUSDMXORY-ODEQYEIHSA-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	10.47	ALOGPS
logP	22.61	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	57	ChemAxon
Refractivity	282.59 m³·mol⁻¹	ChemAxon
Polarizability	127.92 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	splash10-0udi-0000000009-17a624689fa0f3e94e77	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-17a624689fa0f3e94e77	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00et-0000009002-593f563bab3e1c0085d4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-0092001001-2e91c4ba8c5bbbb71052	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03yl-0094000000-72e2d139a3237a6eda9e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02am-2092000000-6064cc599502df04be78	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000009-9922656021d8d8250343	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000009-9922656021d8d8250343	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0vio-0004009004-b6e5989e699b6c7e6016	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-d7f05de9d3dda2286747	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-d7f05de9d3dda2286747	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007t-0010009002-66aff8e35007b4964d4c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-7170004119-348d1b770442c9d3cf0a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ai-9260002121-e3e8365e941289476fbb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0540-6596000100-a34b3803d0f7ee6f11ae	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0045006009-81e8aef19cb410ab0605	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-020s-0049002000-cb05f4a28723e9534812	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bwa-2098002000-b9511e122e6cfac240ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-01625f75b4b4ba783a5c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-01625f75b4b4ba783a5c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-01625f75b4b4ba783a5c	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

HMDB0064287

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB036319

KNApSAcK ID

Not Available

Chemspider ID

59665853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131771918

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-19:0/18:0) (BMDB0067668)

Structure for BMDB0067668 (TG(i-20:0/i-19:0/18:0))