Bovine Metabolome Database: Showing metabocard for TG(i-15:0/8:0/8:0) (BMDB0082272)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-07 05:56:29 UTC

Update Date

2020-04-22 17:52:18 UTC

BMDB ID

BMDB0082272

Secondary Accession Numbers

BMDB82272

Metabolite Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-isopentadecanoyl-2-capryloyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
Tracylglycerol(i-15:0/8:0/8:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(31:0)	Lipid Annotator, HMDB
Tracylglycerol(31:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TG(i-15:0/8:0/8:0)	Lipid Annotator
TAG(31:0)	Lipid Annotator, HMDB
TAG(i-15:0/8:0/8:0)	Lipid Annotator, HMDB
1-isopentadecanoyl-2-octanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB

Chemical Formula

C₃₄H₆₄O₆

Average Molecular Weight

568.88

Monoisotopic Molecular Weight

568.470289781

IUPAC Name

(2R)-2,3-bis(octanoyloxy)propyl 13-methyltetradecanoate

Traditional Name

(2R)-2,3-bis(octanoyloxy)propyl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H64O6/c1-5-7-9-16-21-25-32(35)38-28-31(40-34(37)27-23-17-10-8-6-2)29-39-33(36)26-22-19-15-13-11-12-14-18-20-24-30(3)4/h30-31H,5-29H2,1-4H3/t31-/m1/s1

InChI Key

GGJIGUXHBYGCFP-WJOKGBTCSA-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	8.8	ALOGPS
logP	11.21	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	32	ChemAxon
Refractivity	163.02 m³·mol⁻¹	ChemAxon
Polarizability	72.73 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	splash10-000i-0000090000-29750780aa962929e48f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000090000-29750780aa962929e48f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0009970000-7475a0bec30e3a2ee67f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000090000-c82d48548e56ac63cfd2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-c82d48548e56ac63cfd2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000090000-c82d48548e56ac63cfd2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-0941770000-8884c75dfe85aa725a10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00mo-0920100000-d30607b52b9fcb4db8a4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0930100000-0a2c9e7a1a959454d237	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3211490000-0201cec94a5de98571cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0570-9321430000-205bc4e51d955f366178	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pea-9751000000-1fbe2f7981a34495954e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-abe55b674aa33e11ac02	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000090000-abe55b674aa33e11ac02	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0119970000-4039355217875f351c5b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-dd6e9313cf6da80fb6e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-dd6e9313cf6da80fb6e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0062-0090990000-7a141d97eaea9e05facb	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

HMDB0100885

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB072669

KNApSAcK ID

Not Available

Chemspider ID

74864844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131809047

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-15:0/8:0/8:0) (BMDB0082272)

Structure for BMDB0082272 (TG(i-15:0/8:0/8:0))