Showing metabocard for TG(15:0/24:1(15Z)/O-18:0) (BMDB0098159)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:06:34 UTC
Update Date2020-04-22 19:09:00 UTC
BMDB IDBMDB0098159
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/24:1(15Z)/O-18:0)
DescriptionTG(15:0/24:1(15Z)/O-18:0) 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(15:0/24:1(15Z)/O-18:0) is made up of one pentadecanoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-Pentadecanoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(15:0/24:1/18:0)HMDB
TAG(57:1)HMDB
TG(15:0/24:1/18:0)HMDB
TG(57:1)HMDB
Tracylglycerol(15:0/24:1/18:0)HMDB
Tracylglycerol(57:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC60H116O5
Average Molecular Weight917.583
Monoisotopic Molecular Weight916.882276835
IUPAC Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C60H116O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-39-42-45-48-51-54-60(62)65-58(57-64-59(61)53-50-47-44-41-38-24-21-18-15-12-9-6-3)56-63-55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-5-2/h25,27,58H,4-24,26,28-57H2,1-3H3/b27-25-/t58-/m1/s1
InChI KeyAKTVBUAXQCMPEX-WUVGZWILSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.85ALOGPS
logP22.94ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity284.06 m³·mol⁻¹ChemAxon
Polarizability126.9 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, Positivesplash10-0gdj-0079053034-86349de5c43d579a3eaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fba-0089012130-6b03033c073c567888ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugj-0379001560-021e229504d4d851309cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01bc-0093021002-8623f21379b48ca3c933View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0092001000-f9f21e83a5b054233bb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-3197000000-8a9e413bb27e2d42c9deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-5102023129-ea3972a2e34a2a9bcf2bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fs-9113001221-7f2043bb1ac231ec5b4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ac4-9787400200-0fba479f6a9f79cf762eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0063014009-821c682a63f8c4999ee9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mp-0089032001-3b657eb57a1e77fa0626View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1179001000-7a5ec7ffe997644da561View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043394
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 Compound131754516
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available