Showing metabocard for TG(18:0/14:0/i-13:0) (BMDB0089634)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 14:02:26 UTC
Update Date2020-04-22 18:38:49 UTC
BMDB IDBMDB0089634
Secondary Accession Numbers
  • BMDB89634
Metabolite Identification
Common NameTG(18:0/14:0/i-13:0)
DescriptionTG(18:0/14:0/i-13:0) 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(18:0/14:0/i-13:0) is made up of one octadecanoyl(R1), one tetradecanoyl(R2), and one 11-methyldodecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-tetradecanoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(45:0)Lipid Annotator, HMDB
TG(18:0/14:0/i-13:0)Lipid Annotator
TG(45:0)Lipid Annotator, HMDB
TAG(18:0/14:0/i-13:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(18:0/14:0/i-13:0)Lipid Annotator, HMDB
1-stearoyl-2-myristoyl-3-isotridecanoyl-glycerolLipid Annotator, HMDB
TAG(45:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
(2S)-3-[(11-Methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl octadecanoic acidGenerator, HMDB
Chemical FormulaC48H92O6
Average Molecular Weight765.258
Monoisotopic Molecular Weight764.689390682
IUPAC Name(2S)-3-[(11-methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl octadecanoate
Traditional Name(2S)-3-[(11-methyldodecanoyl)oxy]-2-(tetradecanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C48H92O6/c1-5-7-9-11-13-15-17-18-19-20-22-23-27-31-35-39-46(49)52-42-45(43-53-47(50)40-36-32-29-25-26-30-34-38-44(3)4)54-48(51)41-37-33-28-24-21-16-14-12-10-8-6-2/h44-45H,5-43H2,1-4H3/t45-/m0/s1
InChI KeyHNNAUYRUPGYSSQ-GWHBCOKCSA-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
logP10.33ALOGPS
logP17.43ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity227.43 m³·mol⁻¹ChemAxon
Polarizability102.53 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, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-a4d2ee80ca7c3e155be8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fsr-0000490300-ed2b02b0ca29c1f7cd91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000900-d67d8405be9ea658402fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00du-0090990900-507cb969e09bba133e62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090240800-c1e7102dc28ceeadf9beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r0r-0091010000-d2962fd0fdc3e823f2faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-0190010000-71cda21f2b7fe0ee3b17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7340121900-904482e8b8ebd91e88adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c09-9120002100-c34ca8cd9871d1c7ce14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-8292010000-c31a3c01f4d78fbd862cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000900-ff24e7a6b2a2a0f76d7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fsr-0010490300-3de8689d51f180ffa6a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000900-a70bfb7c161cdcd59cc2View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0108252
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB080073
KNApSAcK IDNot Available
Chemspider ID74872143
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131816352
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available