Showing metabocard for TG(15:0/20:0/14:1(9Z)) (BMDB0097044)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:34:29 UTC
Update Date2020-05-11 19:24:44 UTC
BMDB IDBMDB0097044
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/20:0/14:1(9Z))
DescriptionTG(15:0/20:0/14:1(9Z))[iso6] 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 very few articles have been published on TG(15:0/20:0/14:1(9Z))[iso6].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tracylglycerol(15:0/20:0/14:1)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TG(15:0/20:0/14:1)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(15:0/20:0/14:1(9Z))Lipid Annotator
TAG(49:1)Lipid Annotator, HMDB
TG(49:1)Lipid Annotator, HMDB
Tracylglycerol(49:1)Lipid Annotator, HMDB
TAG(15:0/20:0/14:1)Lipid Annotator, HMDB
1-pentadecanoyl-2-eicosanoyl-3-(9Z-tetradecenoyl)-glycerolLipid Annotator, HMDB
1-pentadecanoyl-2-arachidonyl-3-myristoleoyl-glycerolLipid Annotator, HMDB
TAG(15:0/20:0/14:1n5)HMDB
TAG(15:0/20:0/14:1W5)HMDB
TG(15:0/20:0/14:1n5)HMDB
TG(15:0/20:0/14:1W5)HMDB
Tracylglycerol(15:0/20:0/14:1n5)HMDB
Tracylglycerol(15:0/20:0/14:1W5)HMDB
Chemical FormulaC52H98O6
Average Molecular Weight819.35
Monoisotopic Molecular Weight818.736340876
IUPAC Name(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate
Traditional Name(2S)-1-(pentadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15,18,49H,4-14,16-17,19-48H2,1-3H3/b18-15-/t49-/m1/s1
InChI KeyOYJCGTSOIVQMIE-FBUBQAPCSA-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
  • 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
logP10.67ALOGPS
logP19.01ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity247.01 m³·mol⁻¹ChemAxon
Polarizability110.12 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, Positivesplash10-000i-0000000090-5ad4d9febda1096908dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-5ad4d9febda1096908dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atf-0000090020-89e4733288dd669da17bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0adl-0091010010-105b37728ec4798e858bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-0090000000-925e54b847fcfeed6504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-2191000000-06a9d909e529fc5b8632View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000090-e930564f9cbaa285e84dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000090-e930564f9cbaa285e84dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01si-0040090040-893d771ed70383e2de31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-6060060490-d9317f69f59d4bb3b629View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-9140010410-b794b281135a284cce0bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052b-7591010200-df92db7b080d0731418eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-08244e4c889b3906d3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-08244e4c889b3906d3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atc-0010090020-f937cbe7ba3167b6d594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-ad242ee2227a8ca07edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-ad242ee2227a8ca07edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0000000090-ad242ee2227a8ca07edfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0073090080-9a0de07dd0ecab90b37fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-0096020000-a40ee324afd068b638a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054x-1093010000-4403061257da5d9d9a12View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011712
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB099101
KNApSAcK IDNot Available
Chemspider ID59684003
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750657
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available