Showing metabocard for TG(16:0/i-22:0/18:0) (BMDB0086411)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:27:30 UTC
Update Date2020-04-22 18:18:29 UTC
BMDB IDBMDB0086411
Secondary Accession Numbers
  • BMDB86411
Metabolite Identification
Common NameTG(16:0/i-22:0/18:0)
DescriptionTG(16:0/i-22:0/18:0) 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(16:0/i-22:0/18:0) is made up of one hexadecanoyl(R1), one 20-methylheneicosanoyl(R2), and one octadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-hexadecanoyl-2-isodocosanoyl-3-octadecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(56:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(16:0/i-22:0/18:0)Lipid Annotator
TAG(16:0/i-22:0/18:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TAG(56:0)Lipid Annotator, HMDB
Tracylglycerol(16:0/i-22:0/18:0)Lipid Annotator, HMDB
1-palmitoyl-2-isodocosanoyl-3-stearoyl-glycerolLipid Annotator, HMDB
TG(56:0)Lipid Annotator, HMDB
(2S)-1-(Hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl 20-methylhenicosanoic acidGenerator, HMDB
Chemical FormulaC59H114O6
Average Molecular Weight919.555
Monoisotopic Molecular Weight918.861541391
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl 20-methylhenicosanoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C59H114O6/c1-5-7-9-11-13-15-17-19-22-27-31-35-39-43-47-51-58(61)64-54-56(53-63-57(60)50-46-42-38-34-30-25-18-16-14-12-10-8-6-2)65-59(62)52-48-44-40-36-32-28-24-21-20-23-26-29-33-37-41-45-49-55(3)4/h55-56H,5-54H2,1-4H3/t56-/m0/s1
InChI KeyDLTJBQXVSJGYIT-UWGNJQTFSA-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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.57ALOGPS
logP22.32ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity278.05 m³·mol⁻¹ChemAxon
Polarizability126.09 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, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-c7def20008fec39c2a2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02br-0000049003-6c6388dec810834de86cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0073034009-cf0a51426db56b38c89dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0079001000-75ba487a7c114485c5f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0api-2096000000-431068938384ad635edaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-d5436771aefd9ce48bb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02br-0010049003-806f7f6c8ae8234daa78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-8b6e3ec12cecf7aa7febView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ao-0090099009-381456f91ce1e58c0538View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000009-6318c3c954b2878c323dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-6124012019-a8046a46428bcaf40e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9105011121-b524cee9ad34532ddd0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-6529000000-ed1c45865820368102bdView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105029
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB076852
KNApSAcK IDNot Available
Chemspider ID74868953
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813160
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available