Showing metabocard for TG(14:0/18:2(9Z,12Z)/15:0) (BMDB0097402)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:04:23 UTC
Update Date2020-04-22 19:04:14 UTC
BMDB IDBMDB0097402
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/18:2(9Z,12Z)/15:0)
DescriptionTG(14:0/18:2(9Z,12Z)/15:0) 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(14:0/18:2(9Z,12Z)/15:0) is made up of one tetradecanoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one pentadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-linoleoyl-3-pentadecanoyl-glycerolHMDB
1-Tetradecanoyl-2-(9Z,12Z-octadecadienoyl)-3-pentadecanoyl-glycerolHMDB
TAG(14:0/18:2/15:0)HMDB
TAG(47:2)HMDB
TG(14:0/18:2/15:0)HMDB
TG(47:2)HMDB
Tracylglycerol(14:0/18:2/15:0)HMDB
Tracylglycerol(47:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/18:2(9Z,12Z)/15:0)Lipid Annotator
Chemical FormulaC50H92O6
Average Molecular Weight789.28
Monoisotopic Molecular Weight788.689390682
IUPAC Name(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-24-25-26-29-32-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,47H,4-15,17-18,20-23,26-46H2,1-3H3/b19-16-,25-24-/t47-/m0/s1
InChI KeyKUUOCIVKEIVFQH-KNTGKAQQSA-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
  • Octadecanoid
  • 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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • 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
logP10.65ALOGPS
logP17.76ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity238.92 m³·mol⁻¹ChemAxon
Polarizability104.09 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, Positivesplash10-0a4i-0000000090-395ff9852bdde9f527cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-395ff9852bdde9f527cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0btj-0000090200-fab51022661923cd2023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056u-0090010100-412c163315e560a7fbcdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0090000000-027f4d6ab68aa3839d4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056u-2190000000-6e60c2ac8deeae2fe5c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000090-d7b6a19402b4c372686cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000090-d7b6a19402b4c372686cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g1-0010090200-69f80758a7caff2e020cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2030031900-2c75e0b0e4a5e042d96aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6290011400-3b0902d7954f8d47867dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2291000000-85584bbd64470c6faf04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090070800-6760663ffc0edade3277View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0690-0093010000-ef5508c32fd0ce77b012View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-1091000000-c19725b728b3cd6ea5bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000900-996d686446c80fa7d66fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000900-996d686446c80fa7d66fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0292-0040090400-e840f38b16ca51e32152View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000090-7ae17ac6d2f287f45aabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000090-7ae17ac6d2f287f45aabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000000090-7ae17ac6d2f287f45aabView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042512
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753649
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available