Showing metabocard for TG(14:0/15:0/18:1(9Z)) (BMDB0062294)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2018-07-17 17:26:34 UTC
Update Date2020-05-21 16:27:19 UTC
BMDB IDBMDB0062294
Secondary Accession Numbers
  • BMDB62294
Metabolite Identification
Common NameTG(14:0/15:0/18:1(9Z))
DescriptionTG(14:0/15:0/18:1(9Z)), also known as tag(47:1) or tracylglycerol(47:1), 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. TG(14:0/15:0/18:1(9Z)) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). TG(14:0/15:0/18:1(9Z)) can be biosynthesized from DG(14:0/15:0/0:0) and oleoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In cattle, TG(14:0/15:0/18:1(9Z)) is involved in the metabolic pathway called de novo triacylglycerol biosynthesis TG(14:0/15:0/18:1(9Z)) pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-pentadecanoyl-3-oleoyl-glycerolHMDB
1-Tetradecanoyl-2-pentadecanoyl-3-(9Z-octadecenoyl)-glycerolHMDB
TAG(14:0/15:0/18:1)HMDB
TAG(47:1)HMDB
TG(14:0/15:0/18:1)HMDB
TG(47:1)HMDB
Tracylglycerol(14:0/15:0/18:1)HMDB
Tracylglycerol(47:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/15:0/18:1(9Z))Lipid Annotator
Chemical FormulaC50H94O6
Average Molecular Weight791.296
Monoisotopic Molecular Weight790.705040747
IUPAC Name(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name(2S)-2-(pentadecanoyloxy)-3-(tetradecanoyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h24-25,47H,4-23,26-46H2,1-3H3/b25-24-/t47-/m0/s1
InChI KeyLPFCBOFEKLNOFO-BQDYWPKPSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP18.12Extrapolated
Predicted Properties
PropertyValueSource
logP10.58ALOGPS
logP18.12ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity237.81 m³·mol⁻¹ChemAxon
Polarizability105.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-12912d15980746b58197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-12912d15980746b58197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btd-0000090200-f11f57d462813633da82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-5d2e92c0b4ae4bd1276dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-5d2e92c0b4ae4bd1276dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vik-0040090400-772078b0ba8265a1a10dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-be4ff035dc94ff9fc802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-be4ff035dc94ff9fc802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0di4-0010090200-bbe4c81eeb5c86bffeabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-4240040900-268b2863ef99082a1df0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05dr-9240012400-0309d1d3b524899f9221View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-5492101000-0107fd8d7b2412f3d7e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090060700-e0d99cb059bf5f0587dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0091010000-54e6e1b3043ffffcf5e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05q9-0191000000-2a0f12c94a7f1b53d015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-532f9642a996afa8e624View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-532f9642a996afa8e624View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-532f9642a996afa8e624View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0042101
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753247
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Tang C, Zhang K, Zhan T, Zhao Q, Zhang J: Metabolic Characterization of Dairy Cows Treated with Gossypol by Blood Biochemistry and Body Fluid Untargeted Metabolome Analyses. J Agric Food Chem. 2017 Oct 25;65(42):9369-9378. doi: 10.1021/acs.jafc.7b03544. Epub 2017 Oct 17. [PubMed:28965405 ]

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(14:0/15:0/0:0) + Oleoyl-CoA → TG(14:0/15:0/18:1(9Z)) + Coenzyme Adetails