Showing metabocard for TG(18:4(6Z,9Z,12Z,15Z)/24:0/O-18:0) (BMDB0109063)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:33:39 UTC
Update Date2020-04-22 20:18:08 UTC
BMDB IDBMDB0109063
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:4(6Z,9Z,12Z,15Z)/24:0/O-18:0)
DescriptionTG(18:4(6Z,9Z,12Z,15Z)/24:0/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)/24:0/O-18:0) is made up of one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R1), one tetracosanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-tetracosanoyl-3-octadecanyl-glycerolHMDB
1-Stearidonoyl-2-lignoceroyl-3-stearyl-glycerolHMDB
TAG(18:4/24:0/18:0)HMDB
TAG(60:4)HMDB
TG(18:4/24:0/18:0)HMDB
TG(60:4)HMDB
Tracylglycerol(18:4/24:0/18:0)HMDB
Tracylglycerol(60:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:4(6Z,9Z,12Z,15Z)/24:0/o-18:0)Lipid Annotator
(2R)-1-[(6Z,9Z,12Z,15Z)-Octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl tetracosanoic acidGenerator
Chemical FormulaC63H116O5
Average Molecular Weight953.616
Monoisotopic Molecular Weight952.882276835
IUPAC Name(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl tetracosanoate
Traditional Name(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl tetracosanoate
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)CCCCCCCCCCCCCCCCCCCCCCC
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/h9,12,18,21,27,35,41,44,61H,4-8,10-11,13-17,19-20,22-26,28-34,36-40,42-43,45-60H2,1-3H3/b12-9-,21-18-,35-27-,44-41-/t61-/m1/s1
InChI KeyXQQJAGYYEVRLNX-GFAJMFIRSA-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
logP11.06ALOGPS
logP23.19ChemAxon
logS-8.2ALOGPS
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
Polarizability129.51 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, Positivesplash10-0udi-0079034006-46da80c1130374486515View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0089002021-2d1c0b6f14a5e1b9ee6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-0098000240-3dd140e3e7be16d345e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kxr-0093012002-ff24a4319396dc61f020View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0092001000-b507107ec55ecd44c5d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-2096000000-7afe334a194d5fde0acaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-0047128009-18d8e3e405467441089cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0694-0029011000-0219bf703b6f7991ac0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-3079000000-fb43a1f676f166d26b36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4017023089-eb3cc32ca76c740a452bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zmr-6216000091-bebc8f06df774bde9ccfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-11or-3759020110-843f1863f845766bf90aView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055398
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 Compound131765919
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available