Showing metabocard for TG(14:1(9Z)/O-18:0/18:2(9Z,12Z)) (BMDB0102525)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:42:38 UTC
Update Date2020-04-22 19:36:36 UTC
BMDB IDBMDB0102525
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/O-18:0/18:2(9Z,12Z))
DescriptionTG(14:1(9Z)/O-18:0/18:2(9Z,12Z)) 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-18:0/18:2(9Z,12Z)) is made up of one 9Z-tetradecenoyl(R1), one octadecyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-octadecanyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Myristoleoyl-2-stearyl-3-linoleoyl-glycerolHMDB
TAG(14:1/18:0/18:2)HMDB
TAG(50:3)HMDB
TG(14:1/18:0/18:2)HMDB
TG(50:3)HMDB
Tracylglycerol(14:1/18:0/18:2)HMDB
Tracylglycerol(50:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/o-18:0/18:2(9Z,12Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC53H98O5
Average Molecular Weight815.362
Monoisotopic Molecular Weight814.741426256
IUPAC Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
Traditional Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,27,51H,4-14,16,19,21-24,26,28-50H2,1-3H3/b18-15-,20-17-,27-25-/t51-/m0/s1
InChI KeyHLAHKPZLHAKKED-FHDIKIECSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • Alkyldiacylglycerol
  • Glycerolipid
  • Glycerol ether
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • 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
  • Cytoplasm
  • 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
logP10.96ALOGPS
logP19.11ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity254.09 m³·mol⁻¹ChemAxon
Polarizability109.84 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, Positivesplash10-07bs-0091060130-34114c0ceb2495188f59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmr-0292021200-f0e08860ca53927a0adaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0290012400-a188a78132fcd37ced68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0090010010-8baa351db4b8393efc83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-0d6e74ffbd6a66561eb1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1090000000-3b360e74852408af261cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-3040072970-9520d80450d25eaf4142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pc9-9120000800-b19c8000acb23283f31bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08mi-6798020100-6859d12662e210203129View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0090050040-86123a676bbcf63d2919View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-0092020000-48285d04fc73012790e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1090000000-11d3997059e6e6e2d9c7View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048399
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 Compound131759240
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available