Showing metabocard for TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0) (BMDB0106500)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:16:11 UTC
Update Date2020-04-22 20:01:54 UTC
BMDB IDBMDB0106500
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0)
DescriptionTG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/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(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/O-18:0) is made up of one 9Z,12Z-octadecadienoyl(R1), one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-octadecanyl-glycerolHMDB
1-Linoleoyl-2-stearidonoyl-3-stearyl-glycerolHMDB
TAG(18:2/18:4/18:0)HMDB
TAG(54:6)HMDB
TG(18:2/18:4/18:0)HMDB
TG(54:6)HMDB
Tracylglycerol(18:2/18:4/18:0)HMDB
Tracylglycerol(54:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z)-octadeca-6,9,12,15-tetraenoic acidGenerator
Chemical FormulaC57H100O5
Average Molecular Weight865.422
Monoisotopic Molecular Weight864.75707632
IUPAC Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29-30,36,39,55H,4-8,10-11,13-16,19,22-25,28,31-35,37-38,40-54H2,1-3H3/b12-9-,20-17-,21-18-,29-26-,30-27-,39-36-/t55-/m1/s1
InChI KeyOTFHNMWLIOWBRB-OHURVVTRSA-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
logP11ALOGPS
logP19.8ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity275.84 m³·mol⁻¹ChemAxon
Polarizability114.54 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, Positivesplash10-029i-0082091180-a9e87b0c672f7c26e4cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0imr-0094032320-89f87c8705d1e108e0dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w90-0092032410-a2f2eddce6ca07d1f498View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0090011020-138f52892dfca5a62970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0091010000-612600b0f89883213cdfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1091000000-d71e6db3938134d90fbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0051080090-1027c66c1980d2ec19e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049060000-95880c44aa4f8cd271a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2091001000-8b2b9e4c4b33326b1789View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-2020031960-60aa4ab36991f0145df0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0l12-5010010920-cba90f315f8c46e6101aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-1391021800-b6d4d55d02b83fac1331View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052770
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 Compound131763421
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available