Showing metabocard for TG(16:1(9Z)/15:0/O-18:0) (BMDB0102575)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:46:31 UTC
Update Date2020-04-22 19:36:56 UTC
BMDB IDBMDB0102575
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/15:0/O-18:0)
DescriptionTG(16:1(9Z)/15:0/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(16:1(9Z)/15:0/O-18:0) is made up of one 9Z-hexadecenoyl(R1), one pentadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-pentadecanoyl-3-octadecanyl-glycerolHMDB
1-Palmitoleoyl-2-pentadecanoyl-3-stearyl-glycerolHMDB
TAG(16:1/15:0/18:0)HMDB
TAG(49:1)HMDB
TG(16:1/15:0/18:0)HMDB
TG(49:1)HMDB
Tracylglycerol(16:1/15:0/18:0)HMDB
Tracylglycerol(49:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/15:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoic acidGenerator
Chemical FormulaC52H100O5
Average Molecular Weight805.367
Monoisotopic Molecular Weight804.75707632
IUPAC Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate
Traditional Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H100O5/c1-4-7-10-13-16-19-22-25-26-27-29-32-35-38-41-44-47-55-48-50(57-52(54)46-43-40-37-34-30-24-21-18-15-12-9-6-3)49-56-51(53)45-42-39-36-33-31-28-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m1/s1
InChI KeyROHOYNBXHMZRNG-DKKVYINCSA-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
logP10.86ALOGPS
logP19.39ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity247.25 m³·mol⁻¹ChemAxon
Polarizability109.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0m0i-0091060230-06574dd8719a6504113dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ug0-0092021200-7efb333417159f071fefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-0593036500-7d883eba623691b039b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0090020020-a698b62ed62e68f49197View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0090010000-482a835c9aa532a9037eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-1090000000-08eb9335ff419da38a08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0080050090-a659d6764c60b5e4b5d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1000-0092030010-157229e69cdb4859e810View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-0090000000-78c02b28c85af65c1b61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5270072190-1550ef95ff5f9fe003acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-076r-9220014200-42cd1e370e81f801b84bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0092-9582012000-4276f59baede0b2c126eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048456
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 Compound131759293
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available