Showing metabocard for TG(20:3(5Z,8Z,11Z)/O-18:0/18:2(9Z,12Z)) (BMDB0105227)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:37:25 UTC
Update Date2020-04-22 19:53:46 UTC
BMDB IDBMDB0105227
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3(5Z,8Z,11Z)/O-18:0/18:2(9Z,12Z))
DescriptionTG(20:3(5Z,8Z,11Z)/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(20:3(5Z,8Z,11Z)/O-18:0/18:2(9Z,12Z)) is made up of one 5Z,8Z,11Z-eicosatrienoyl(R1), one octadecyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z-Eicosatrienoyl)-2-octadecanyl-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Meadoyl-2-stearyl-3-linoleoyl-glycerolHMDB
TAG(20:3/18:0/18:2)HMDB
TAG(56:5)HMDB
TG(20:3/18:0/18:2)HMDB
TG(56:5)HMDB
Tracylglycerol(20:3/18:0/18:2)HMDB
Tracylglycerol(56:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:3(5Z,8Z,11Z)/o-18:0/18:2(9Z,12Z))Lipid Annotator
(2R)-3-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (8Z,11Z)-icosa-5,8,11-trienoic acidGenerator
Chemical FormulaC59H106O5
Average Molecular Weight895.492
Monoisotopic Molecular Weight894.804026513
IUPAC Name(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
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)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,31-32,35,41,44,57H,4-17,19-20,22-24,26,29-30,33-34,36-40,42-43,45-56H2,1-3H3/b21-18-,28-25-,31-27-,35-32-,44-41-/t57-/m1/s1
InChI KeyDUDUQUKMCSKYNM-VRJULTKJSA-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
logP11.1ALOGPS
logP21.05ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity283.93 m³·mol⁻¹ChemAxon
Polarizability120.12 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, Positivesplash10-01rj-0092024050-1ea29497a786f29c583eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ds-0093003120-735ebb2bdc81040ef614View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gw0-0091002420-cb3b8a5e59239c7a5606View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bvu-0093002020-b3650e0ee6b9a3fbfb98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvr-0094000000-a2ed879cb50cd0d92262View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvr-2094000000-7ed50e1e3063b1b3a2d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0049022020-79ab2da0ada367758592View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0059010000-f0e5053eadd076753467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-6097000000-394db4005c39193c3416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9241024280-e1fa9fb461ce8c63e548View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9210001620-149b58924c298f85aa95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o1-4669006700-db0542c7422532d813c1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051394
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 Compound131762125
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available