Showing metabocard for TG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/O-18:0) (BMDB0109075)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:34:31 UTC
Update Date2020-04-22 20:18:13 UTC
BMDB IDBMDB0109075
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/O-18:0)
DescriptionTG(18:4(6Z,9Z,12Z,15Z)/16:1(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(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/O-18:0) is made up of one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(9Z-hexadecenoyl)-3-octadecanyl-glycerolHMDB
1-Stearidonoyl-2-palmitoleoyl-3-stearyl-glycerolHMDB
TAG(18:4/16:1/18:0)HMDB
TAG(52:5)HMDB
TG(18:4/16:1/18:0)HMDB
TG(52:5)HMDB
Tracylglycerol(18:4/16:1/18:0)HMDB
Tracylglycerol(52:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:4(6Z,9Z,12Z,15Z)/16:1(9Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acidGenerator
Chemical FormulaC55H98O5
Average Molecular Weight839.384
Monoisotopic Molecular Weight838.741426256
IUPAC Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)52-59-54(56)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26,28,33,36,53H,4-7,9-10,12-16,18-19,22-23,25,27,29-32,34-35,37-52H2,1-3H3/b11-8-,20-17-,24-21-,28-26-,36-33-/t53-/m1/s1
InChI KeyJTHKVFDOMHYCNA-AIUSJKFJSA-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
logP11.01ALOGPS
logP19.27ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity265.52 m³·mol⁻¹ChemAxon
Polarizability110.77 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, Positivesplash10-000i-0091040040-61288ac3f96193f61e8aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg0-0092020200-5c76cc3685c9f4da64e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-0091002300-600fd9b5af31c2c591eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdr-0090010010-b3927c2e2adf26d0cd05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0091010000-698e604878960624a766View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-1090000000-60ede5d7b1b2eb723c8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gw0-0091060050-59b84321e5361ceffb90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-057r-0095040000-c66a78614d5865949662View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-2090000000-858ebc8ac60109954e27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4130060980-2c0c2f539cabca554418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-8340001910-8408066f4b9ef6411e9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0170-1491010200-d57b36bd80d19ede7e35View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055410
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 Compound131765931
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available