Showing metabocard for TG(a-17:0/12:0/i-14:0)[rac] (BMDB0086800)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 10:53:25 UTC
Update Date2020-04-22 18:20:56 UTC
BMDB IDBMDB0086800
Secondary Accession Numbers
  • BMDB86800
Metabolite Identification
Common NameTG(a-17:0/12:0/i-14:0)[rac]
DescriptionTG(a-17:0/12:0/i-14:0)[rac] 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. Based on a literature review a significant number of articles have been published on TG(a-17:0/12:0/i-14:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-anteisoheptadecanoyl-2-dodecanoyl-3-isotetradecanoyl-glycerolLipid Annotator, HMDB
TG(43:0)Lipid Annotator, HMDB
TG(a-17:0/12:0/i-14:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(a-17:0/12:0/i-14:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(a-17:0/12:0/i-14:0)[rac]Lipid Annotator
Tracylglycerol(43:0)Lipid Annotator, HMDB
TAG(43:0)Lipid Annotator, HMDB
Tracylglycerol(a-17:0/12:0/i-14:0)Lipid Annotator, HMDB
(2S)-2-(Dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propyl 14-methylhexadecanoic acidGenerator, HMDB
Chemical FormulaC46H88O6
Average Molecular Weight737.204
Monoisotopic Molecular Weight736.658090554
IUPAC Name(2S)-2-(dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propyl 14-methylhexadecanoate
Traditional Name(2S)-2-(dodecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propyl 14-methylhexadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC(C)CC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C46H88O6/c1-6-8-9-10-11-14-23-28-33-38-46(49)52-43(40-51-45(48)37-32-27-22-18-17-19-24-29-34-41(3)4)39-50-44(47)36-31-26-21-16-13-12-15-20-25-30-35-42(5)7-2/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1
InChI KeyXKAHIVXSMLQVHG-ZZLFMUNJSA-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
logP10.02ALOGPS
logP16.39ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity218.18 m³·mol⁻¹ChemAxon
Polarizability97.73 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-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-61cf1616bce1fd688177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-0000490300-551fce0654daff7d2b73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0080230900-0c89fb1093e6d685e2e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-0191000000-ca49c0649876053ad47eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-0390000000-29fcf24c79ccd9f259bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000900-428ca15cf4bb30c875f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-0090990900-72e724e2af0c3664e37dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-8510131900-171b8a2d664e73ed17b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9400013100-171be4a9b6f986b7cb8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac3-9751010000-53a9c8a3ded7a80dc7abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-0010490300-2873b468ab278179d02fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000000900-5f74721f66bb8428e1b8View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0105418
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB077240
KNApSAcK IDNot Available
Chemspider ID74869342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131813548
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available