Bovine Metabolome Database: Showing metabocard for TG(16:0/14:1(9Z)/24:0) (BMDB0098669)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 18:49:19 UTC

Update Date

2020-04-22 19:12:14 UTC

BMDB ID

BMDB0098669

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(16:0/14:1(9Z)/24:0)

Description

TG(16:0/14:1(9Z)/24:0) 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(16:0/14:1(9Z)/24:0) is made up of one hexadecanoyl(R1), one 9Z-tetradecenoyl(R2), and one tetracosanoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexadecanoyl-2-(9Z-tetradecenoyl)-3-tetracosanoyl-glycerol	HMDB
1-Palmitoyl-2-myristoleoyl-3-lignoceroyl-glycerol	HMDB
TAG(16:0/14:1/24:0)	HMDB
TAG(54:1)	HMDB
TG(16:0/14:1/24:0)	HMDB
TG(54:1)	HMDB
Tracylglycerol(16:0/14:1/24:0)	HMDB
Tracylglycerol(54:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(16:0/14:1(9Z)/24:0)	Lipid Annotator

Chemical Formula

C₅₇H₁₀₈O₆

Average Molecular Weight

889.485

Monoisotopic Molecular Weight

888.814591198

IUPAC Name

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate

Traditional Name

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC

InChI Identifier

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-23-20-17-14-11-8-5-2/h15,18,54H,4-14,16-17,19-53H2,1-3H3/b18-15-/t54-/m0/s1

InChI Key

GWIFZHMAJCHBBF-JGXNLIRDSA-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

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Adiposome
Cell membrane
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	10.75	ALOGPS
logP	21.23	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	270.01 m³·mol⁻¹	ChemAxon
Polarizability	120.92 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	splash10-0a4i-0000000009-63a5a9601d1038f6a476	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-63a5a9601d1038f6a476	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03sr-0000049030-fc1ee8dc11972a1b776f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05pa-0096002010-c3971afe026abb0b5106	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0aor-0097000000-1b5cfbe3074a7d7f7753	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-3095000000-b5456b4d635e18b175e1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-492e19946c600738e092	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-492e19946c600738e092	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03sr-0010049030-4dc1649f0001af3176e4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-5f7fd83ca55d38a43aa2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-5f7fd83ca55d38a43aa2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-019k-0004009040-bfee2f88ea2d6c582339	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2020012190-204328e8b8d132f41706	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9220001230-52629114a287b1dcd3b9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5393211200-43264c3576ad3f6807ec	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0063015090-143685a701564a40c5fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0092001000-8de4e0aaf19ae259267e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-1093000000-f48b352d89be78980f2e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000000009-77ad28ff3a0366bdb4f1	View in MoNA

Biological Properties

Cellular Locations

Adiposome
Cell membrane
Membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0044029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131755117

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(16:0/14:1(9Z)/24:0) (BMDB0098669)

Structure for BMDB0098669 (TG(16:0/14:1(9Z)/24:0))