Showing metabocard for TG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/O-18:0) (BMDB0104112)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:02:48 UTC
Update Date2020-04-22 19:46:40 UTC
BMDB IDBMDB0104112
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/O-18:0)
DescriptionTG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/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(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/O-18:0) is made up of one 9Z-octadecenoyl(R1), one 8Z,11Z,14Z,17Z-eicosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Octadecenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-octadecanyl-glycerolHMDB
1-Oleoyl-2-eicsoatetraenoyl-3-stearyl-glycerolHMDB
TAG(18:1/20:4/18:0)HMDB
TAG(56:5)HMDB
TG(18:1/20:4/18:0)HMDB
TG(56:5)HMDB
Tracylglycerol(18:1/20:4/18:0)HMDB
Tracylglycerol(56:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z)-Octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acidGenerator
Chemical FormulaC59H106O5
Average Molecular Weight895.492
Monoisotopic Molecular Weight894.804026513
IUPAC Name(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Traditional Name(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C59H106O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,27-28,31-32,35,57H,4-6,8-9,11-15,17-18,20-24,26,29-30,33-34,36-56H2,1-3H3/b10-7-,19-16-,28-25-,31-27-,35-32-/t57-/m1/s1
InChI KeyOHUHFPXENQRRCF-LIDADERNSA-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
logP11.08ALOGPS
logP21.05ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity283.93 m³·mol⁻¹ChemAxon
Polarizability120.21 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, Positivesplash10-06re-0093034060-e42ffa9ae69102563aacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wmr-0093003120-c96c006f0e3e9b96c17fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v4r-0091001320-a754d850b154515cb419View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gxc-0092012020-65a92ecbb2d5439f533fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0091001000-f3891635d3f445c169a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f8i-2092000000-b6b3a2b2a1e4a1b610bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3020012290-5afaa7d4b2cfecc5a451View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-8220002970-b055ffacb6a1a84538a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-1594011600-c8db43637c8bf7bbd555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-0068044090-b3d5a5b8bd049b41c788View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06s9-0049022000-489010d1daab96b3356fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-6198001000-bb97ba79c863fd2bbe30View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050220
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 Compound131760973
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available