Showing metabocard for TG(i-17:0/10:0/10:0) (BMDB0086670)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:44:48 UTC
Update Date2020-04-22 18:20:07 UTC
BMDB IDBMDB0086670
Secondary Accession Numbers
  • BMDB86670
Metabolite Identification
Common NameTG(i-17:0/10:0/10:0)
DescriptionTG(i-17:0/10:0/10:0) 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(i-17:0/10:0/10:0) is made up of one 15-methylhexadecanoyl(R1), one decanoyl(R2), and one decanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoheptadecanoyl-2-animal fats-3-animal fats-glycerolLipid Annotator, HMDB
1-isoheptadecanoyl-2-decanoic acid-3-decanoic acid-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(37:0)Lipid Annotator, HMDB
Tracylglycerol(37:0)Lipid Annotator, HMDB
TG(i-17:0/10:0/10:0)Lipid Annotator
TAG(i-17:0/10:0/10:0)Lipid Annotator, HMDB
TAG(37:0)Lipid Annotator, HMDB
Tracylglycerol(i-17:0/10:0/10:0)Lipid Annotator, HMDB
(2R)-2,3-Bis(decanoyloxy)propyl 15-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC40H76O6
Average Molecular Weight653.042
Monoisotopic Molecular Weight652.564190167
IUPAC Name(2R)-2,3-bis(decanoyloxy)propyl 15-methylhexadecanoate
Traditional Name(2R)-2,3-bis(decanoyloxy)propyl 15-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C40H76O6/c1-5-7-9-11-18-23-27-31-38(41)44-34-37(46-40(43)33-29-25-19-12-10-8-6-2)35-45-39(42)32-28-24-21-17-15-13-14-16-20-22-26-30-36(3)4/h36-37H,5-35H2,1-4H3/t37-/m1/s1
InChI KeyZREOORXAVDLJQB-DIPNUNPCSA-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
logP9.66ALOGPS
logP13.88ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity190.63 m³·mol⁻¹ChemAxon
Polarizability85.38 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, Positivesplash10-00di-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-8d8907236cfd009543c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009907000-725ae92352b1e2cc8c89View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-965e7bb2ea6773dca7dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0119907000-d73a53a1a63b64c7860fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0441509000-1905d06e512e2d8aebdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0962201000-81edf075422441231c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g4j-0930100000-49b800f1f7a7b0044e30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2110209000-3c4504aede635acdff30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-9311234000-155bc42f61902bc1fec6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-8983010000-ca14b22f49008cd61145View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-9bde11b090a503ef16dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a9i-0090909000-559035247993b6f711b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000009000-aac8acfd6272b5390166View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105288
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077110
KNApSAcK IDNot Available
Chemspider ID74869212
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813419
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available