Showing metabocard for TG(18:1(9Z)/18:0/O-18:0) (BMDB0103741)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 05:32:10 UTC
Update Date2020-04-22 19:44:19 UTC
BMDB IDBMDB0103741
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/18:0/O-18:0)
DescriptionTG(18:1(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(18:1(9Z)/18:0/O-18:0) is made up of one 9Z-octadecenoyl(R1), one octadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-octadecanoyl-3-octadecanyl-glycerolHMDB
1-Oleoyl-2-stearoyl-3-stearyl-glycerolHMDB
TAG(18:1/18:0/18:0)HMDB
TAG(54:1)HMDB
TG(18:1/18:0/18:0)HMDB
TG(54:1)HMDB
Tracylglycerol(18:1/18:0/18:0)HMDB
Tracylglycerol(54:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:1(9Z)/18:0/o-18:0)Lipid Annotator
(2R)-2-(Octadecanoyloxy)-3-(octadecyloxy)propyl (9Z)-octadec-9-enoic acidGenerator
Chemical FormulaC57H110O5
Average Molecular Weight875.502
Monoisotopic Molecular Weight874.835326642
IUPAC Name(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,55H,4-25,27-28,30-54H2,1-3H3/b29-26-/t55-/m1/s1
InChI KeyPUKJHNUKDAALMG-OVDKEJHLSA-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
logP21.61ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity270.26 m³·mol⁻¹ChemAxon
Polarizability120.63 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, Positivesplash10-002f-0072082190-6fdece57dc0c127421a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0095034430-65ced7fa01676779abd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0092033620-f30d7c08969a91e538f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01x0-0090021020-390da40e4ebd06d14defView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0091011000-29644f7ef69f0ffb21ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1091000000-3ace2ff6c7304d7e9b4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4120041390-7eef68d907000006e3ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9320012510-9247a944a8761ee6476fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-6879012100-7056cfd0e23849cd228dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0030041090-b5beca89d167ccfa1fbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0536-0079050010-39f4dc3b01d915e751d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1091002000-a01cf1043ecbc69d91d6View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049780
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 Compound131760565
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available