Bovine Metabolome Database: Showing metabocard for TG(i-15:0/10:0/8:0) (BMDB0082362)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 06:02:14 UTC

Update Date

2020-04-22 17:52:52 UTC

BMDB ID

BMDB0082362

Secondary Accession Numbers

BMDB82362

Metabolite Identification

Common Name

TG(i-15:0/10:0/8:0)

Description

TG(i-15:0/10:0/8:0) 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-15:0/10:0/8:0) is made up of one 13-methyltetradecanoyl(R1), one decanoyl(R2), and one octanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-animal fats-3-capryloyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(33:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
Tracylglycerol(i-15:0/10:0/8:0)	Lipid Annotator, HMDB
TAG(33:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TAG(i-15:0/10:0/8:0)	Lipid Annotator, HMDB
TG(33:0)	Lipid Annotator, HMDB
1-isopentadecanoyl-2-decanoic acid-3-octanoyl-glycerol	Lipid Annotator, HMDB
TG(i-15:0/10:0/8:0)	Lipid Annotator

Chemical Formula

C₃₆H₆₈O₆

Average Molecular Weight

596.934

Monoisotopic Molecular Weight

596.50158991

IUPAC Name

(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 13-methyltetradecanoate

Traditional Name

(2R)-2-(decanoyloxy)-3-(octanoyloxy)propyl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C36H68O6/c1-5-7-9-11-15-21-25-29-36(39)42-33(30-40-34(37)27-23-18-10-8-6-2)31-41-35(38)28-24-20-17-14-12-13-16-19-22-26-32(3)4/h32-33H,5-31H2,1-4H3/t33-/m1/s1

InChI Key

BSHMVOJRSFQQJE-MGBGTMOVSA-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	9.14	ALOGPS
logP	12.1	ChemAxon
logS	-7.6	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	34	ChemAxon
Refractivity	172.22 m³·mol⁻¹	ChemAxon
Polarizability	76.95 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	splash10-03di-0000009000-30e916903ee5e981141b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-30e916903ee5e981141b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14mj-0004930000-f4c7d3486c7c5dd6ea04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-2d2d79ae6f09f26f9890	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000009000-2d2d79ae6f09f26f9890	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdj-0104930000-d30536fa7aa26fa35409	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5501290000-3239c3dca6e4022ea7f2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400120000-f5f94ede8e5194b2ad58	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9450000000-725c9aeee6f056677542	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0005-0851790000-1d0522ae46bfa3338b70	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0930100000-36b943b4a8fb82210a1c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0920000000-888068c44572b340845c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-8ea783391d20226c49cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-8ea783391d20226c49cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000009000-8ea783391d20226c49cb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000009000-f0c1c15cb4e0ef240a4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000009000-f0c1c15cb4e0ef240a4a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14jk-0040904000-477cc99abdd03e98b9ed	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

HMDB0100975

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB072759

KNApSAcK ID

Not Available

Chemspider ID

74864934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131809137

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-15:0/10:0/8:0) (BMDB0082362)

Structure for BMDB0082362 (TG(i-15:0/10:0/8:0))