Showing metabocard for TG(24:0/O-18:0/14:1(9Z)) (BMDB0101885)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 02:51:01 UTC
Update Date2020-04-22 19:32:34 UTC
BMDB IDBMDB0101885
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/O-18:0/14:1(9Z))
DescriptionTG(24:0/O-18:0/14:1(9Z)) 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(24:0/O-18:0/14:1(9Z)) is made up of one tetracosanoyl(R1), one octadecyl(R2), and one 9Z-tetradecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-stearyl-3-myristoleoyl-glycerolHMDB
1-Tetracosanoyl-2-octadecanyl-3-(9Z-tetradecenoyl)-glycerolHMDB
TAG(24:0/18:0/14:1)HMDB
TAG(56:1)HMDB
TG(24:0/18:0/14:1)HMDB
TG(56:1)HMDB
Tracylglycerol(24:0/18:0/14:1)HMDB
Tracylglycerol(56:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/o-18:0/14:1(9Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoic acidGenerator
Chemical FormulaC59H114O5
Average Molecular Weight903.556
Monoisotopic Molecular Weight902.866626771
IUPAC Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate
Traditional Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C59H114O5/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/h15,18,57H,4-14,16-17,19-56H2,1-3H3/b18-15-/t57-/m1/s1
InChI KeyFUAWAXRBBSTPLW-WYUVFQPTSA-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
logP10.89ALOGPS
logP22.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity279.46 m³·mol⁻¹ChemAxon
Polarizability125.53 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, Positivesplash10-0udr-0079046035-97b564b677343c6a880cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-0169012230-4171af66b3687ad8b5f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0359014760-113e4f095c29efff7975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0lfs-0098002002-30b843cca686212d1b25View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r1-0089000000-15a8380a67973f8410f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-3197000000-75030da91840f4dd7dbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4023026019-05970156194b73665e44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmi-9422002021-c834fb2851df899b4eceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-5595104000-e9039b15bce5596d6fcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdi-0097033006-758b0b311b163ad13415View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ot-0093111000-a0050bff09df6de08425View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-1098000000-03345c2b834d8104c539View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047702
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 Compound131758544
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available