Showing metabocard for TG(18:0/16:1(9Z)/O-18:0) (BMDB0099381)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 21:27:00 UTC
Update Date2020-04-22 19:16:44 UTC
BMDB IDBMDB0099381
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/16:1(9Z)/O-18:0)
DescriptionTG(18:0/16:1(9Z)/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(18:0/16:1(9Z)/O-18:0) is made up of one octadecanoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Octadecanoyl-2-(9Z-hexadecenoyl)-3-octadecanyl-glycerolHMDB
1-Stearoyl-2-palmitoleoyl-3-stearyl-glycerolHMDB
TAG(18:0/16:1/18:0)HMDB
TAG(52:1)HMDB
TG(18:0/16:1/18:0)HMDB
TG(52:1)HMDB
Tracylglycerol(18:0/16:1/18:0)HMDB
Tracylglycerol(52:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/16:1(9Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propyl octadecanoic acidGenerator
Chemical FormulaC55H106O5
Average Molecular Weight847.448
Monoisotopic Molecular Weight846.804026513
IUPAC Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl octadecanoate
Traditional Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3/b24-21-/t53-/m1/s1
InChI KeyDVAYOCWUXOASES-JDMPLWDLSA-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
logP20.72ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity261.06 m³·mol⁻¹ChemAxon
Polarizability116.43 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, Positivesplash10-01p5-0092061160-b84f09d3474ba71108fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wp0-0093021310-86b1d9a6c2ba5c442a74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0193013500-0afcf70f536721e84a45View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f8a-0090021020-c327c9c16a6b0ea587c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0091010000-8de3cfd1723e9706f393View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsr-1090000000-28c4ff1b578562baf451View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-0090040080-b8061c368b5464315228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-0094040010-93244ec075db40be9d87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-1090001000-dc7cdbe126e5ec64fd0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5020040390-1285ea037b4b2142dc63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9330020710-1fc2fecf7353b6d1a0fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059g-9577001100-2b6f5eb52c58943df7bdView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0044910
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 Compound131755929
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available