Bovine Metabolome Database: Showing metabocard for TG(i-19:0/i-20:0/16:0) (BMDB0092169)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 16:48:28 UTC

Update Date

2020-04-22 18:54:50 UTC

BMDB ID

BMDB0092169

Secondary Accession Numbers

BMDB92169

Metabolite Identification

Common Name

TG(i-19:0/i-20:0/16:0)

Description

TG(i-19:0/i-20:0/16:0) 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-19:0/i-20:0/16:0) is made up of one 17-methyloctadecanoyl(R1), one 18-methylnonadecanoyl(R2), and one hexadecanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Isononadecanoyl-2-isoeicosanoyl-3-hexadecanoyl-glycerol	HMDB
Triacylglycerol	HMDB
TAG(55:0)	HMDB
Triglyceride	HMDB
Tracylglycerol(i-19:0/i-20:0/16:0)	HMDB
Tracylglycerol(55:0)	HMDB
1-Isononadecanoyl-2-isoeicosanoyl-3-palmitoyl-glycerol	HMDB
TG(55:0)	HMDB
TAG(i-19:0/i-20:0/16:0)	HMDB
(2R)-1-(Hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoic acid	HMDB
TG(i-19:0/i-20:0/16:0)	Lipid Annotator

Chemical Formula

C₅₈H₁₁₂O₆

Average Molecular Weight

905.528

Monoisotopic Molecular Weight

904.845891326

IUPAC Name

(2R)-1-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate

Traditional Name

(2R)-1-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C58H112O6/c1-6-7-8-9-10-11-12-16-23-28-33-38-43-48-56(59)62-51-55(52-63-57(60)49-44-39-34-29-24-20-15-18-22-27-32-37-42-47-54(4)5)64-58(61)50-45-40-35-30-25-19-14-13-17-21-26-31-36-41-46-53(2)3/h53-55H,6-52H2,1-5H3/t55-/m1/s1

InChI Key

RMMHMRPMKIHBJD-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	10.46	ALOGPS
logP	21.72	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	55	ChemAxon
Refractivity	273.39 m³·mol⁻¹	ChemAxon
Polarizability	123.62 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, 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	splash10-0a4m-0000049003-df77539a38bb9f02d816	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	splash10-17vk-0009099009-ba8caf33e915b007c125	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0073024009-3562bcd410a9ab5323dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-0089011000-ee9c0dd2c9b24fde5fc3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4s-1095010000-a9be7b901ef06db36ca5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-8180022229-f3ca962c8e1930c63b65	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9050010120-3b086bdd34fd474afee6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9575000100-d96fa49153108445bddf	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	splash10-00di-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	splash10-0a4m-0020049003-03322eb79cba270a7b5a	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

HMDB0110789

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB082608

KNApSAcK ID

Not Available

Chemspider ID

74874659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131818692

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-19:0/i-20:0/16:0) (BMDB0092169)

Structure for BMDB0092169 (TG(i-19:0/i-20:0/16:0))