Showing metabocard for TG(14:1(9Z)/18:0/O-18:0) (BMDB0101974)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:57:56 UTC
Update Date2020-04-22 19:33:07 UTC
BMDB IDBMDB0101974
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/18:0/O-18:0)
DescriptionTG(14:1(9Z)/18:0/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)/18:0/O-18:0) is made up of one 9Z-tetradecenoyl(R1), one octadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-octadecanoyl-3-octadecanyl-glycerolHMDB
1-Myristoleoyl-2-stearoyl-3-stearyl-glycerolHMDB
TAG(14:1/18:0/18:0)HMDB
TAG(50:1)HMDB
TG(14:1/18:0/18:0)HMDB
TG(50:1)HMDB
Tracylglycerol(14:1/18:0/18:0)HMDB
Tracylglycerol(50:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/18:0/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoic acidGenerator
Chemical FormulaC53H102O5
Average Molecular Weight819.394
Monoisotopic Molecular Weight818.772726384
IUPAC Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoate
Traditional Name(2R)-1-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(50-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18,51H,4-14,16-17,19-50H2,1-3H3/b18-15-/t51-/m1/s1
InChI KeyCSZCLQTXGLJZPT-WAEMFQRBSA-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
logP10.87ALOGPS
logP19.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity251.85 m³·mol⁻¹ChemAxon
Polarizability112.35 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, Negativesplash10-05rr-0090020020-1269a6907d698206a2e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0091010000-97037027a191a76ea0b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-1090000000-24a8aacb77ef06bd360aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-0070060090-2dc1a6301f4260ae0785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ar0-0096050010-aa0ff980ecdbd063327dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-0090000000-e45175b233f7f9f1743fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ldr-0092080260-66cad79bdb20b563cef1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0093032210-29eb1ae3a1c0b0ffac2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4i-0292025500-fb8c275fd289732aed87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4020061190-695d7bc65249ab750e3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9330033420-8710f2e8f2fd99547285View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06dl-8694121000-7e6d2d2d1c45e38bfdcfView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047815
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 Compound131758657
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available