Showing metabocard for TG(21:0/22:0/i-21:0) (BMDB0070577)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 21:32:15 UTC
Update Date2020-04-22 16:38:04 UTC
BMDB IDBMDB0070577
Secondary Accession Numbers
  • BMDB70577
Metabolite Identification
Common NameTG(21:0/22:0/i-21:0)
DescriptionTG(21:0/22:0/i-21:0) 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(21:0/22:0/i-21:0) is made up of one heneicosanoyl(R1), one docosanoyl(R2), and one 19-methyleicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-heneicosyloyl-2-behenoyl-3-isoheneicosanoyl-glycerolSMPDB, HMDB
TG(21:0/22:0/i-21:0)SMPDB
TG(64:0)SMPDB, HMDB
Tag(21:0/22:0/i-21:0)SMPDB, HMDB
Tag(64:0)SMPDB, HMDB
Triacylglycerol(21:0/22:0/i-21:0)SMPDB, HMDB
Triacylglycerol(64:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-heneicosyloyl-2-docosanoyl-3-isoheneicosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(64:0)Lipid Annotator, HMDB
Tracylglycerol(21:0/22:0/i-21:0)Lipid Annotator, HMDB
Chemical FormulaC67H130O6
Average Molecular Weight1031.771
Monoisotopic Molecular Weight1030.986741906
IUPAC Name(2S)-1-(henicosanoyloxy)-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate
Traditional Name(2S)-1-(henicosanoyloxy)-3-[(19-methylicosanoyl)oxy]propan-2-yl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C67H130O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-31-36-40-44-48-52-56-60-67(70)73-64(61-71-65(68)58-54-50-46-42-38-34-30-26-24-22-20-18-16-14-12-10-8-6-2)62-72-66(69)59-55-51-47-43-39-35-32-28-29-33-37-41-45-49-53-57-63(3)4/h63-64H,5-62H2,1-4H3/t64-/m0/s1
InChI KeyNXECGRSUGHOMFF-JVUALNACSA-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
logP10.52ALOGPS
logP25.88ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count65ChemAxon
Refractivity314.85 m³·mol⁻¹ChemAxon
Polarizability143.29 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, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5f-7000009900-9e7ca87047f84d0fc037View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-1009000000-a2078c6e9c375ff62048View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0019000000-cbdaf157ff6ee235cce1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2019000000-60d1d65d24aa65bc577cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fk-9009009900-4e818e755f20d5cc0da8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-8009002300-b5d3a0c2501a3a3737b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016r-0009000000-202c55004356f777806eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-1009001000-e74fd603d76d41a7b0a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-053r-9104001100-a007610af79d0b57ce83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9218001210-ef7dee079e7a8274efd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-3209000000-f19a916d014d3ddbef70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-7003009900-8003b2446acc1f78789fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0067200
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB039216
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available