Showing metabocard for TG(18:3(6Z,9Z,12Z)/14:1(9Z)/O-18:0) (BMDB0106678)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:29:15 UTC
Update Date2020-04-22 20:03:01 UTC
BMDB IDBMDB0106678
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/14:1(9Z)/O-18:0)
DescriptionTG(18:3(6Z,9Z,12Z)/14:1(9Z)/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(18:3(6Z,9Z,12Z)/14:1(9Z)/O-18:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 9Z-tetradecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(9Z-tetradecenoyl)-3-octadecanyl-glycerolHMDB
1-g-Linolenoyl-2-myristoleoyl-3-stearyl-glycerolHMDB
TAG(18:3/14:1/18:0)HMDB
TAG(50:4)HMDB
TG(18:3/14:1/18:0)HMDB
TG(50:4)HMDB
Tracylglycerol(18:3/14:1/18:0)HMDB
Tracylglycerol(50:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(6Z,9Z,12Z)/14:1(9Z)/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acidGenerator
Chemical FormulaC53H96O5
Average Molecular Weight813.346
Monoisotopic Molecular Weight812.725776191
IUPAC Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Name(2R)-3-(octadecyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C53H96O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-49-51(58-53(55)47-44-41-38-35-31-21-18-15-12-9-6-3)50-57-52(54)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,27,32,34,51H,4-14,16,19,21-24,26,28-31,33,35-50H2,1-3H3/b18-15-,20-17-,27-25-,34-32-/t51-/m1/s1
InChI KeyFIMXYAIQOUHQJE-HCHFWKSUSA-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
logP10.98ALOGPS
logP18.75ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity255.2 m³·mol⁻¹ChemAxon
Polarizability107.48 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, Positivesplash10-08g0-0091051220-9eba8b1d565a1f549593View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmr-0092021200-fa3d59d259972a57b041View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wn9-0192003500-52506dca228f9bcffd53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0090010010-e954d18b85b35f790a72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0090010000-d95709b9c261aec44156View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1090000000-7527296376fa2b17ba56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03gi-0090070050-15c253541748cc5dccdcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pdr-0095040000-0a3f82b79a9425b08e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2190000000-18e5026d78351a508390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-4330073790-38f89dc0e49d5452d70aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9330014800-80fecb615708e4ec58abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-3893034000-7220b6108081a2bddc64View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052956
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 Compound131763607
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available