Showing metabocard for TG(14:1(9Z)/O-18:0/24:1(15Z)) (BMDB0102524)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:42:33 UTC
Update Date2020-04-22 19:36:36 UTC
BMDB IDBMDB0102524
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/O-18:0/24:1(15Z))
DescriptionTG(14:1(9Z)/O-18:0/24:1(15Z)) 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(14:1(9Z)/O-18:0/24:1(15Z)) is made up of one 9Z-tetradecenoyl(R1), one octadecyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-octadecanyl-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Myristoleoyl-2-stearyl-3-nervonoyl-glycerolHMDB
TAG(14:1/18:0/24:1)HMDB
TAG(56:2)HMDB
TG(14:1/18:0/24:1)HMDB
TG(56:2)HMDB
Tracylglycerol(14:1/18:0/24:1)HMDB
Tracylglycerol(56:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/o-18:0/24:1(15Z))Lipid Annotator
(2R)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC59H112O5
Average Molecular Weight901.54
Monoisotopic Molecular Weight900.850976706
IUPAC Name(2R)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H112O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-34-27-25-23-20-17-14-11-8-5-2/h15,18,24,26,57H,4-14,16-17,19-23,25,27-56H2,1-3H3/b18-15-,26-24-/t57-/m0/s1
InChI KeyXNHWYHFYYUALLY-UHLYPTQTSA-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
logP10.98ALOGPS
logP22.14ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity280.58 m³·mol⁻¹ChemAxon
Polarizability123.99 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, Positivesplash10-0zi1-0098046025-f13c1fcf7a96993e3777View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pdj-0179013230-8a7f91abe695c38e61c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfs-0298004850-10300b38d108dd47e46eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mk-0098002020-8631030e46f9dea57c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r1-0179000000-5d6c8428f8d5e6c27ebdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-3198000000-d5f68fe624b634003a5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-6423138009-df6d4722ae6b5bf06f39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9231002221-7505c93c6c26335ced7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pxr-8793308000-ecb765685cadcdf57c94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mk-0088036090-84e342b53aeeeeae928bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0093311000-48d5a48cdcec57a070e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-2097000000-29732d9dc1bdf2975c9aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048398
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 Compound131759239
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available