Showing metabocard for TG(10:0/10:0/i-12:0) (BMDB0076005)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 04:14:26 UTC
Update Date2020-04-22 17:12:42 UTC
BMDB IDBMDB0076005
Secondary Accession Numbers
  • BMDB76005
Metabolite Identification
Common NameTG(10:0/10:0/i-12:0)
DescriptionTG(10:0/10:0/i-12:0) 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(10:0/10:0/i-12:0) is made up of one decanoyl(R1), one decanoyl(R2), and one 10-methylundecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-decanoyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(10:0/10:0/i-12:0)SMPDB
TG(32:0)SMPDB, HMDB
Tag(10:0/10:0/i-12:0)SMPDB, HMDB
Tag(32:0)SMPDB, HMDB
Triacylglycerol(10:0/10:0/i-12:0)SMPDB, HMDB
Triacylglycerol(32:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-animal fats-2-animal fats-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(32:0)Lipid Annotator, HMDB
1-decanoic acid-2-decanoic acid-3-isododecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(10:0/10:0/i-12:0)Lipid Annotator, HMDB
Chemical FormulaC35H66O6
Average Molecular Weight582.907
Monoisotopic Molecular Weight582.485939845
IUPAC Name(2S)-2,3-bis(decanoyloxy)propyl 10-methylundecanoate
Traditional Name(2S)-2,3-bis(decanoyloxy)propyl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C35H66O6/c1-5-7-9-11-13-18-22-26-33(36)39-29-32(41-35(38)28-24-20-14-12-10-8-6-2)30-40-34(37)27-23-19-16-15-17-21-25-31(3)4/h31-32H,5-30H2,1-4H3/t32-/m0/s1
InChI KeyVAJSZAPEPRHTEB-YTTGMZPUSA-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
logP8.92ALOGPS
logP11.65ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity167.62 m³·mol⁻¹ChemAxon
Polarizability74.64 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, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-4c76ec6107ccb7af929fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0009961000-e0f56343c6b29207a364View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1201190000-71d550f028d6a55d64c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9302560000-1ea254aab9212581fa51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9670000000-3c5fb74d3e05106e064cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000009000-af8097fef13e8ac85464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-fd35969aa4d97408aa08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01q9-0309961000-79aad308fb736da11f3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0711490000-dcef6671c542fe34ee18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0941200000-680d63bc7f9a5a900099View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006t-0910100000-ed5ea38ceab17ae3ad76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-33268f40f06e2cbe7453View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0b9i-0090990000-10fff796120dae26aa1bView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0072635
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB044636
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131779429
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available