Showing metabocard for TG(14:1(9Z)/O-18:0/16:1(9Z)) (BMDB0102518)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:42:05 UTC
Update Date2020-04-22 19:36:34 UTC
BMDB IDBMDB0102518
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/O-18:0/16:1(9Z))
DescriptionTG(14:1(9Z)/O-18:0/16:1(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(14:1(9Z)/O-18:0/16:1(9Z)) is made up of one 9Z-tetradecenoyl(R1), one octadecyl(R2), and one 9Z-hexadecenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-octadecanyl-3-(9Z-hexadecenoyl)-glycerolHMDB
1-Myristoleoyl-2-stearyl-3-palmitoleoyl-glycerolHMDB
TAG(14:1/18:0/16:1)HMDB
TAG(48:2)HMDB
TG(14:1/18:0/16:1)HMDB
TG(48:2)HMDB
Tracylglycerol(14:1/18:0/16:1)HMDB
Tracylglycerol(48:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/o-18:0/16:1(9Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoic acidGenerator
Chemical FormulaC51H96O5
Average Molecular Weight789.324
Monoisotopic Molecular Weight788.725776191
IUPAC Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate
Traditional Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-hexadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H96O5/c1-4-7-10-13-16-19-22-24-25-26-28-31-34-37-40-43-46-54-49(47-55-50(52)44-41-38-35-32-29-21-18-15-12-9-6-3)48-56-51(53)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h15,18,20,23,49H,4-14,16-17,19,21-22,24-48H2,1-3H3/b18-15-,23-20-/t49-/m0/s1
InChI KeyMIRPCUBTALEDQC-UHVGCUFSSA-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
logP10.91ALOGPS
logP18.58ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity243.77 m³·mol⁻¹ChemAxon
Polarizability106.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0191060400-50f1e0bf69e4f7eb56adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ly9-0291021100-6cfebba4ba47d21811ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zg0-0590016200-07e15d31d6655e4d6122View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0090010100-d2ca6e2359a72d451e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kdr-0090000000-d7e9c986078ec8620b52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1090000000-3320287dc9436b17d24bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f9i-0090050400-b4286a7309380ec86e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0091010000-352a13e6132c8db56f75View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-1090000000-8e767e6f7bf94aaaf174View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-3030052900-72b62fce24b128d65bb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kur-9220011600-4982a6e924addfca1f51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmm-6693120100-98b3a281a1d59c942e7fView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048392
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 Compound131759233
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available