Showing metabocard for TG(18:3(9Z,12Z,15Z)/24:1(15Z)/O-18:0) (BMDB0108929)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:23:20 UTC
Update Date2020-04-22 20:17:17 UTC
BMDB IDBMDB0108929
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(9Z,12Z,15Z)/24:1(15Z)/O-18:0)
DescriptionTG(18:3(9Z,12Z,15Z)/24:1(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(18:3(9Z,12Z,15Z)/24:1(15Z)/O-18:0) is made up of one 9Z,12Z,15Z-octadecatrienoyl(R1), one 15Z-tetracosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(15Z-tetracosanoyl)-3-octadecanyl-glycerolHMDB
1-a-Linolenoyl-2-nervonoyl-3-stearyl-glycerolHMDB
TAG(18:3/24:1/18:0)HMDB
TAG(60:4)HMDB
TG(18:3/24:1/18:0)HMDB
TG(60:4)HMDB
Tracylglycerol(18:3/24:1/18:0)HMDB
Tracylglycerol(60:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(9Z,12Z,15Z)/24:1(15Z)/o-18:0)Lipid Annotator
(2R)-1-[(9Z,12Z,15Z)-Octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC63H116O5
Average Molecular Weight953.616
Monoisotopic Molecular Weight952.882276835
IUPAC Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
Traditional Name(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-60H2,1-3H3/b12-9-,21-18-,28-25-,35-27-/t61-/m1/s1
InChI KeyRROULMIXESFVQQ-BVNIRHBSSA-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
logP11ALOGPS
logP23.19ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity301.21 m³·mol⁻¹ChemAxon
Polarizability129.67 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, Negativesplash10-0kxr-0093012002-f36983dad193ac7288ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0092001000-56c8b798061a851efad2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2096000000-435f2f9658100ba655f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w2j-0079035006-7232c4d2cf1ceb19e477View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0imj-0089002021-6f87ef16cbfdb01ef4ebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w30-0089000240-fea43f050bb138afda09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4005033089-8db0f740e3bd28d9420eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0592-5104001091-1ba9e183e6bf289692d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2649010110-279fec951e5892334871View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0umi-0057129008-97e173a4302e96f4459bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p6-0029021000-0ac6dd8e942950a3bd6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r0-3069000000-e41fcc398924e44b7176View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055252
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 Compound131765785
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available