Showing metabocard for TG(18:0/16:0/18:1(11Z)) (BMDB0096932)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:25:01 UTC
Update Date2020-05-11 19:23:10 UTC
BMDB IDBMDB0096932
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:0/16:0/18:1(11Z))
DescriptionTG(18:0/16:0/18:1(11Z)) 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(18:0/16:0/18:1(11Z)) is made up of one octadecanoyl(R1), one hexadecanoyl(R2), and one 11Z-octadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Stearoyl-2-palmitoyl-3-vaccenoyl-glycerolHMDB
TAG(18:0/16:0/18:1)HMDB
TAG(18:0/16:0/18:1n7)HMDB
TAG(18:0/16:0/18:1W7)HMDB
TAG(52:1)HMDB
TG(18:0/16:0/18:1)HMDB
TG(18:0/16:0/18:1n7)HMDB
TG(18:0/16:0/18:1W7)HMDB
TG(52:1)HMDB
Tracylglycerol(18:0/16:0/18:1)HMDB
Tracylglycerol(18:0/16:0/18:1n7)HMDB
Tracylglycerol(18:0/16:0/18:1W7)HMDB
Tracylglycerol(52:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Octadecanoyl-2-hexadecanoyl-3-(11Z-octadecenoyl)-glycerolHMDB
TG(18:0/16:0/18:1(11Z))Lipid Annotator
Chemical FormulaC55H104O6
Average Molecular Weight861.431
Monoisotopic Molecular Weight860.783291069
IUPAC Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate
Traditional Name(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (11Z)-octadec-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/b22-19-/t52-/m1/s1
InChI KeyXWOGDCXWTYZPKJ-PDBLLJHRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.7ALOGPS
logP20.34ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity260.81 m³·mol⁻¹ChemAxon
Polarizability115.94 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, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-2ce971e80c47cffae3dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000094030-866c7e14a69234a8c795View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0api-0090001020-b76cda5e443936256a54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-555b972f7531cf426244View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1090000000-6cf758f26e75cf569d5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-686ab3e8cd44c3a80007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5250022490-18f37275c63ad7cecda1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9240110610-980f875308f8356ac288View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4193101000-836e1e66d74eb05be7ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-662cfe962f389bee1342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04k0-0090099090-315500b87109dac62419View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-0090053070-32dc7b17958ac217a71bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0093010000-71c7a895b253cc755b6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1093010000-ccee4ee5c61f4bf61589View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-dea93a1b3ca368c5fb04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0020094030-21d9b01f8bc4ec5c4638View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010431
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027582
KNApSAcK IDNot Available
Chemspider ID24768205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480495
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available