Showing metabocard for TG(16:1(9Z)/14:0/O-18:0) (BMDB0102554)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:44:51 UTC
Update Date2020-04-22 19:36:48 UTC
BMDB IDBMDB0102554
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(16:1(9Z)/14:0/O-18:0)
DescriptionTG(16:1(9Z)/14:0/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(16:1(9Z)/14:0/O-18:0) is made up of one 9Z-hexadecenoyl(R1), one tetradecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Hexadecenoyl)-2-tetradecanoyl-3-octadecanyl-glycerolHMDB
1-Palmitoleoyl-2-myristoyl-3-stearyl-glycerolHMDB
TAG(16:1/14:0/18:0)HMDB
TAG(48:1)HMDB
TG(16:1/14:0/18:0)HMDB
TG(48:1)HMDB
Tracylglycerol(16:1/14:0/18:0)HMDB
Tracylglycerol(48:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(16:1(9Z)/14:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoic acidGenerator
Chemical FormulaC51H98O5
Average Molecular Weight791.34
Monoisotopic Molecular Weight790.741426256
IUPAC Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate
Traditional Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H98O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-33-29-21-18-15-12-9-6-3)48-55-50(52)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m1/s1
InChI KeyKTBXJELRQFUBRZ-KMTXBVSESA-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
logP18.94ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity242.65 m³·mol⁻¹ChemAxon
Polarizability107.88 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, Negativesplash10-0f9i-0090020200-89504622dc01b09cd0a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0090010000-8c4e8c6dc4b8a29a5506View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-1090000000-824a1c875738788cd35bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0080050900-105c3fe8f7bdbb14723eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pbi-0092040100-64746dab8734c542005bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-0090010000-c7b665789db9e322525bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03du-0091060500-8cea62260bf473e2e943View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0192031200-f88d88772c8ec805ff9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-0492026400-5f979e4113f70ce60a7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-5350062900-da5f46a6bfd2744ea837View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-076r-9320025200-ba16810b69bc39848978View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06xy-7491012000-013ee3d3c66e31311c6dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048434
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 Compound131759271
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available