Showing metabocard for TG(18:1(9Z)/22:1(13Z)/O-18:0) (BMDB0103896)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 05:44:55 UTC
Update Date2020-04-22 19:45:18 UTC
BMDB IDBMDB0103896
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/22:1(13Z)/O-18:0)
DescriptionTG(18:1(9Z)/22:1(13Z)/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)/22:1(13Z)/O-18:0) is made up of one 9Z-octadecenoyl(R1), one 13Z-docosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-(13Z-docosenoyl)-3-octadecanyl-glycerolHMDB
1-Oleoyl-2-erucoyl-3-stearyl-glycerolHMDB
TAG(18:1/22:1/18:0)HMDB
TAG(58:2)HMDB
TG(18:1/22:1/18:0)HMDB
TG(58:2)HMDB
Tracylglycerol(18:1/22:1/18:0)HMDB
Tracylglycerol(58:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:1(9Z)/22:1(13Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z)-Octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC61H116O5
Average Molecular Weight929.594
Monoisotopic Molecular Weight928.882276835
IUPAC Name(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h25,27-28,33,59H,4-24,26,29-32,34-58H2,1-3H3/b28-25-,33-27-/t59-/m1/s1
InChI KeyHTSDPTZQCYEEKC-SGRYFNBKSA-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
logP10.94ALOGPS
logP23.03ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity289.78 m³·mol⁻¹ChemAxon
Polarizability127.36 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, Positivesplash10-0204-0059045027-17cc163d6228e50801b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-0079013130-c8dcb80964cb59bc7b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v6r-0094000750-0bad41ea5350cb66cf78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01sr-0093012002-249bea1656e41442c9ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0092001000-840dccf2a37a59cc40e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00m3-2095000000-bfe470d21798c51bbc8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4114034139-2e56f582d3ab200fc23fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9103002141-e22741d1cd251b1010ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-5729011200-6c9a174cc32aae1d0210View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0034013009-d682dc0c59bd06c41cfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aps-0039011000-43780b638bc891667094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0019-2059001000-a04d0cda803f1992da64View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049980
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 Compound131760742
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available