Showing metabocard for TG(20:0/O-18:0/16:1(9Z)) (BMDB0100517)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:23:31 UTC
Update Date2020-04-22 19:23:54 UTC
BMDB IDBMDB0100517
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/O-18:0/16:1(9Z))
DescriptionTG(20:0/O-18:0/16:1(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(20:0/O-18:0/16:1(9Z)) is made up of one eicosanoyl(R1), one octadecyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-stearyl-3-palmitoleoyl-glycerolHMDB
1-Eicosanoyl-2-octadecanyl-3-(9Z-hexadecenoyl)-glycerolHMDB
TAG(20:0/18:0/16:1)HMDB
TAG(54:1)HMDB
TG(20:0/18:0/16:1)HMDB
TG(54:1)HMDB
Tracylglycerol(20:0/18:0/16:1)HMDB
Tracylglycerol(54:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:0/o-18:0/16:1(9Z))Lipid Annotator
(2S)-3-[(9Z)-Hexadec-9-enoyloxy]-2-(octadecyloxy)propyl icosanoic acidGenerator
Chemical FormulaC57H110O5
Average Molecular Weight875.502
Monoisotopic Molecular Weight874.835326642
IUPAC Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl icosanoate
Traditional Name(2S)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H110O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,55H,4-20,22-23,25-54H2,1-3H3/b24-21-/t55-/m1/s1
InChI KeyZRKRTZFYHUBTQQ-AYMZKUIOSA-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
logP10.88ALOGPS
logP21.61ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity270.26 m³·mol⁻¹ChemAxon
Polarizability121.03 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, Positivesplash10-072j-0092024050-ec2d29959a8df31d1ac7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h4t-0092012210-e7b2ba42ff14b55368edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy1-0090004420-2ee3c3e7096ab236c95aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w9c-0092001010-f24e15829fc6d488e7b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2l-0094000000-ef0b682f4bcde4c679e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2c-2093000000-21738a2b9ae0616cbddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2121025390-5a6295f9fe7ccc2b6683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i1-9241002530-03a04aff64209658f85cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kfw-7397004100-158afef5853f12238d03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w90-0096033060-3c3b5f70aa1d7e92c23cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-0095011000-61ce27ca5494c7638a37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w29-1094000000-99e3936af50e8d6658bdView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046235
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 Compound131757183
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available