Bovine Metabolome Database: Showing metabocard for TG(14:0/14:0/24:1(15Z)) (BMDB0097055)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-25 16:35:25 UTC

Update Date

2020-04-22 19:02:02 UTC

BMDB ID

BMDB0097055

Secondary Accession Numbers

None

Metabolite Identification

Common Name

TG(14:0/14:0/24:1(15Z))

Description

TG(14:0/14:0/24:1(15Z)) 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(14:0/14:0/24:1(15Z)) is made up of one tetradecanoyl(R1), one tetradecanoyl(R2), and one 15Z-tetracosenoyl(R3).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Myristoyl-2-myristoyl-3-nervonoyl-glycerol	HMDB
1-Tetradecanoyl-2-tetradecanoyl-3-(15Z-tetracosanoyl)-glycerol	HMDB
TAG(14:0/14:0/24:1)	HMDB
TAG(52:1)	HMDB
TG(14:0/14:0/24:1)	HMDB
TG(52:1)	HMDB
Tracylglycerol(14:0/14:0/24:1)	HMDB
Tracylglycerol(52:1)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
TG(14:0/14:0/24:1(15Z))	Lipid Annotator

Chemical Formula

C₅₅H₁₀₄O₆

Average Molecular Weight

861.431

Monoisotopic Molecular Weight

860.783291069

IUPAC Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (15Z)-tetracos-15-enoate

Traditional Name

(2S)-2,3-bis(tetradecanoyloxy)propyl (15Z)-tetracos-15-enoate

CAS Registry Number

Not Available

SMILES

[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-33-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-20-17-14-11-8-5-2/h23-24,52H,4-22,25-51H2,1-3H3/b24-23-/t52-/m0/s1

InChI Key

YTNMHSIHZFQRPK-OHGVFUEHSA-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	10.71	ALOGPS
logP	20.34	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	53	ChemAxon
Refractivity	260.81 m³·mol⁻¹	ChemAxon
Polarizability	116.16 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	splash10-004i-0000000090-2ce971e80c47cffae3df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2ce971e80c47cffae3df	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01qb-0000909070-88358a3bcb2ec77905ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ar1-0089003020-9d315112d047c6f88b96	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016s-0098001000-7a45ff2aebf94a07b7b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-3197000000-de6b9f8a96ee08737e04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-662cfe962f389bee1342	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ii-0009009090-07f63e0a9b2b5c5f992c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-686ab3e8cd44c3a80007	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-dea93a1b3ca368c5fb04	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pk-0011909070-436c1dcbd1c7aebadfe2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5110103290-c88b6521a5e667b978fc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08pl-9140012630-c2f780593dd3486b7820	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-5394202200-eb20b1d29fa81c2ea326	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0063106090-6beb85033c64a46e0db2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-1029-0091101000-1ddbfc79d2626491b21a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kxr-1193101000-85a907646a44f1bb5ebe	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

HMDB0042075

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

131753221

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(14:0/14:0/24:1(15Z)) (BMDB0097055)

Structure for BMDB0097055 (TG(14:0/14:0/24:1(15Z)))