Showing metabocard for TG(i-14:0/a-25:0/14:0)[rac] (BMDB0082227)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 05:53:18 UTC
Update Date2020-04-22 17:52:01 UTC
BMDB IDBMDB0082227
Secondary Accession Numbers
  • BMDB82227
Metabolite Identification
Common NameTG(i-14:0/a-25:0/14:0)[rac]
DescriptionTG(i-14:0/a-25:0/14:0)[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(i-14:0/a-25:0/14:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isotetradecanoyl-2-anteisopentacosanoyl-3-tetradecanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(i-14:0/a-25:0/14:0)Lipid Annotator, HMDB
Tracylglycerol(i-14:0/a-25:0/14:0)Lipid Annotator, HMDB
TAG(i-14:0/a-25:0/14:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(i-14:0/a-25:0/14:0)[rac]Lipid Annotator
1-isotetradecanoyl-2-anteisopentacosanoyl-3-myristoyl-glycerolLipid Annotator, HMDB
TAG(53:0)Lipid Annotator, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
TG(53:0)Lipid Annotator, HMDB
Chemical FormulaC56H108O6
Average Molecular Weight877.474
Monoisotopic Molecular Weight876.814591198
IUPAC Name(2R)-1-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2R)-1-[(12-methyltridecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C56H108O6/c1-6-8-9-10-11-12-21-25-31-36-41-46-54(57)60-49-53(50-61-55(58)47-42-37-32-28-27-29-34-39-44-51(3)4)62-56(59)48-43-38-33-26-23-20-18-16-14-13-15-17-19-22-24-30-35-40-45-52(5)7-2/h51-53H,6-50H2,1-5H3/t52?,53-/m1/s1
InChI KeyFUZNJQUMRDSNTI-JYYSSWGDSA-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
logP10.53ALOGPS
logP20.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity264.19 m³·mol⁻¹ChemAxon
Polarizability119.37 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, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000909070-50384e6dcb51a3868939View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uei-0090099090-8bbf5fcb55aa7d80d4f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0011909070-66d25a6ff1cf7307ada6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0060214090-79bc038ae1b7196e8595View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0092502000-efe9aae5a462d27f63e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-1293201000-c43fafc0506a2c4e7a7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-8114102290-962788a6d0f68521ef54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9003000120-9d04cdede4675d911dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9375201200-819c2947dd45bc6f1929View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0100840
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB072624
KNApSAcK IDNot Available
Chemspider ID74864799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131809002
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available