Showing metabocard for TG(18:1(9Z)/O-18:0/18:1(9Z)) (BMDB0104173)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:07:45 UTC
Update Date2020-04-22 19:47:03 UTC
BMDB IDBMDB0104173
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/O-18:0/18:1(9Z))
DescriptionTG(18:1(9Z)/O-18:0/18:1(9Z)) 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)/O-18:0/18:1(9Z)) is made up of one 9Z-octadecenoyl(R1), one octadecyl(R2), and one 9Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(54:2)HMDB
TriacylglycerolHMDB
TAG(54:2)HMDB
TG(18:1/18:0/18:1)HMDB
TriglycerideHMDB
Tracylglycerol(18:1/18:0/18:1)HMDB
1-Oleoyl-2-stearyl-3-oleoyl-glycerolHMDB
TG(54:2)HMDB
1-(9Z-Octadecenoyl)-2-octadecanyl-3-(9Z-octadecenoyl)-glycerolHMDB
TAG(18:1/18:0/18:1)HMDB
TG(18:1(9Z)/o-18:0/18:1(9Z))Lipid Annotator
3-[(9Z)-Octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-octadec-9-enoic acidGenerator
Chemical FormulaC57H108O5
Average Molecular Weight873.4644
Monoisotopic Molecular Weight872.819676566
IUPAC Name3-[(9Z)-octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-octadec-9-enoate
Traditional Name3-[(9Z)-octadec-9-enoyloxy]-2-(octadecyloxy)propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H108O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-55(53-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h26-27,29-30,55H,4-25,28,31-54H2,1-3H3/b29-26-,30-27-
InChI KeyFNQUOUYVVYCCII-MIFGFRIJSA-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
logP10.98ALOGPS
logP21.25ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.37 m³·mol⁻¹ChemAxon
Polarizability119.4 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, Positivesplash10-0fk9-0061043190-668d1051ab7c7df57af4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0093024330-679fa8bfcb09a51fd935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4i-0090013310-8294c1896f28a45f7a85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-0090004050-3b84a6e9ff20d4b3bd85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0091001000-7b67580bdf963e81df79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0091000000-f0b2bf4061412a97c6e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-5251073590-e74efee6c8b0e281b243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdk-8220011910-b80436741abd0d9fa1d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kh9-4197034500-ba3afc2163f73dbefde1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00e9-0093074080-1775c312a774aa6e0569View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0095030000-ff2570ebfe97a340dba4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1091000000-20bd35cb0bf68a5783d2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050281
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 Compound131761033
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available