Showing metabocard for TG(15:0/18:1(9Z)/16:0) (BMDB0097037)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:33:55 UTC
Update Date2020-05-11 19:24:38 UTC
BMDB IDBMDB0097037
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/18:1(9Z)/16:0)
DescriptionTG(15:0/18:1(9Z)/16:0) 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(15:0/18:1(9Z)/16:0) is made up of one pentadecanoyl(R1), one 9Z-octadecenoyl(R2), and one hexadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-oleoyl-3-palmitoyl-glycerolHMDB
TAG(15:0/18:1/16:0)HMDB
TAG(15:0/18:1n9/16:0)HMDB
TAG(15:0/18:1W9/16:0)HMDB
TAG(49:1)HMDB
TG(15:0/18:1/16:0)HMDB
TG(15:0/18:1n9/16:0)HMDB
TG(15:0/18:1W9/16:0)HMDB
TG(49:1)HMDB
Tracylglycerol(15:0/18:1/16:0)HMDB
Tracylglycerol(15:0/18:1n9/16:0)HMDB
Tracylglycerol(15:0/18:1W9/16:0)HMDB
Tracylglycerol(49:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Pentadecanoyl-2-(9Z-octadecenoyl)-3-hexadecanoyl-glycerolHMDB
TG(15:0/18:1(9Z)/16:0)Lipid Annotator
Chemical FormulaC52H98O6
Average Molecular Weight819.35
Monoisotopic Molecular Weight818.736340876
IUPAC Name(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,49H,4-24,27-48H2,1-3H3/b26-25-/t49-/m0/s1
InChI KeyBSQPTNJXCHRJSC-PVPKLLLRSA-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
logP10.65ALOGPS
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
Polarizability109.89 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, Positivesplash10-02br-0000090020-bb7a91046a7a28a98a46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-059l-0090010010-02da4a548797eb572764View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abl-0090000000-dc27ee4fec19f2a634ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1090000000-e710eee228dba8e99f0dView 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-0091070080-efb5de9aef077d4b422aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-0094010000-db1d401d8456c799aee6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-0091000000-98801a24e418b56fa195View 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, Positivesplash10-02br-0010090020-2e5e36da659c732b9a64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5050040290-a5e9a50f72eb40d81db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06di-9230010210-1bb71780f0e98de6c19aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-4493020000-16ec3c409c3d27fc982fView 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, Positivesplash10-03jo-0040090040-a7d44ec41be13ec9ba83View 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 IDHMDB0011705
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028391
KNApSAcK IDNot Available
Chemspider ID24768319
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481037
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available