Showing metabocard for TG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0) (BMDB0108969)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:26:24 UTC
Update Date2020-04-22 20:17:32 UTC
BMDB IDBMDB0108969
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0)
DescriptionTG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/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(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/O-18:0) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-octadecanyl-glycerolHMDB
1-a-Linolenoyl-2-adrenoyl-3-stearyl-glycerolHMDB
TAG(18:3/22:4/18:0)HMDB
TAG(58:7)HMDB
TG(18:3/22:4/18:0)HMDB
TG(58:7)HMDB
Tracylglycerol(18:3/22:4/18:0)HMDB
Tracylglycerol(58:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC61H106O5
Average Molecular Weight919.514
Monoisotopic Molecular Weight918.804026513
IUPAC Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H106O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25,27-28,31-33,37,40,59H,4-8,10-11,13-15,17,20,22-24,26,29-30,34-36,38-39,41-58H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-/t59-/m1/s1
InChI KeyXLLROACQUIPVEJ-AIFRECIISA-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
logP11.02ALOGPS
logP21.22ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity295.36 m³·mol⁻¹ChemAxon
Polarizability121.35 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, Negativesplash10-05rr-0093012002-be2cf83a7104eadac7a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0092001000-c56466eecb0b48cd470fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-2094000000-82722ab15f89840f9e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00li-0049026005-ebc01df4e5c87cdaa0c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p9-0019011000-cdab84fe09db150d47a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a7i-6159000000-856e143ffadc6548e1d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02t9-0097045015-7488b983c831a1a4d687View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j4l-0095002110-2dff925684c819812555View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wos-0092000230-74567a197ff33db9737eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3013024398-acc882ec1ac755296b4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-5011001190-f454c6af6b0d24306ff2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0axs-1678012690-e083ebbc094b538410cbView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055301
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 Compound131765825
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available