Showing metabocard for TG(8:0/8:0/i-22:0) (BMDB0074551)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:38:13 UTC
Update Date2020-04-22 17:03:14 UTC
BMDB IDBMDB0074551
Secondary Accession Numbers
  • BMDB74551
Metabolite Identification
Common NameTG(8:0/8:0/i-22:0)
DescriptionTG(8:0/8:0/i-22:0) 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(8:0/8:0/i-22:0) is made up of one octanoyl(R1), one octanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-capryloyl-2-capryloyl-3-isodocosanoyl-glycerolSMPDB, HMDB
TG(8:0/8:0/i-22:0)SMPDB
TG(38:0)SMPDB, HMDB
Tag(8:0/8:0/i-22:0)SMPDB, HMDB
Tag(38:0)SMPDB, HMDB
Triacylglycerol(8:0/8:0/i-22:0)SMPDB, HMDB
Triacylglycerol(38:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-octanoyl-2-octanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(38:0)Lipid Annotator, HMDB
Tracylglycerol(8:0/8:0/i-22:0)Lipid Annotator, HMDB
Chemical FormulaC41H78O6
Average Molecular Weight667.069
Monoisotopic Molecular Weight666.579840232
IUPAC Name(2S)-2,3-bis(octanoyloxy)propyl 20-methylhenicosanoate
Traditional Name(2S)-2,3-bis(octanoyloxy)propyl 20-methylhenicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C41H78O6/c1-5-7-9-23-28-32-39(42)45-35-38(47-41(44)34-30-24-10-8-6-2)36-46-40(43)33-29-26-22-20-18-16-14-12-11-13-15-17-19-21-25-27-31-37(3)4/h37-38H,5-36H2,1-4H3/t38-/m0/s1
InChI KeyMVIDCJCVIGTAKE-LHEWISCISA-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
logP9.89ALOGPS
logP14.32ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity195.23 m³·mol⁻¹ChemAxon
Polarizability87.89 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, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-0ed1721b606bc1fecac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0129-0009097000-f03562f780c1af43ccd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3202049000-190eb94a9c4e72bc1e5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-9418074000-524b488af2bc68f6c78eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f9t-9846000000-5fe706ee0ef4615173abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000009000-a97cfce0ca3ec1e01a36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01bl-0905077000-b6b0a8881bd94ccafba8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xu-0903010000-905d1d99d17344142d99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0903010000-7f1659f7fcb22bb4b4a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-f21fa357ce514a22e6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0129-0109076000-5b17f4cf0399379ca5f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-169e44bcfbbbce14cafaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00i2-0009099000-4f520b5360203765b43aView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071174
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043175
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131777981
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available