Showing metabocard for TG(14:1(9Z)/24:0/O-18:0) (BMDB0102037)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:02:56 UTC
Update Date2020-04-22 19:33:31 UTC
BMDB IDBMDB0102037
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/24:0/O-18:0)
DescriptionTG(14:1(9Z)/24:0/O-18:0) 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(14:1(9Z)/24:0/O-18:0) is made up of one 9Z-tetradecenoyl(R1), one tetracosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-tetracosanoyl-3-octadecanyl-glycerolHMDB
1-Myristoleoyl-2-lignoceroyl-3-stearyl-glycerolHMDB
TAG(14:1/24:0/18:0)HMDB
TAG(56:1)HMDB
TG(14:1/24:0/18:0)HMDB
TG(56:1)HMDB
Tracylglycerol(14:1/24:0/18:0)HMDB
Tracylglycerol(56:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/24:0/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl tetracosanoic acidGenerator
Chemical FormulaC59H114O5
Average Molecular Weight903.556
Monoisotopic Molecular Weight902.866626771
IUPAC Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl tetracosanoate
Traditional Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H114O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-38-41-44-47-50-53-59(61)64-57(56-63-58(60)52-49-46-43-40-37-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-34-27-25-23-20-17-14-11-8-5-2/h15,18,57H,4-14,16-17,19-56H2,1-3H3/b18-15-/t57-/m1/s1
InChI KeyIFAFZYRLCMKOIJ-WYUVFQPTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.88ALOGPS
logP22.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity279.46 m³·mol⁻¹ChemAxon
Polarizability125.27 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, Positivesplash10-0udi-0069053034-2aa4224dd962b59eb8acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-0069012130-bd9a90b4e84b2d7a7533View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0279011540-e51a9105589afa98cfb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kxr-0093021002-d796b6a1edfd1e426683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0193001000-ef714812d400da9965fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2196000000-01dd6c07bb5c8b387337View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0034023009-706f61de4663ea5f94e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-0069022001-54bccc386a6a6249bffeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-1089010000-806d794b1ac74d550f8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4127033129-05d1a383a1c10fed48feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-9314010431-89f2048569fc1fe12acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l6u-9656420100-268f7a375c10b27877e5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047884
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 Compound131758726
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available