Showing metabocard for TG(24:0/18:3(6Z,9Z,12Z)/O-18:0) (BMDB0101595)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 01:52:54 UTC
Update Date2020-04-22 19:30:44 UTC
BMDB IDBMDB0101595
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(24:0/18:3(6Z,9Z,12Z)/O-18:0)
DescriptionTG(24:0/18:3(6Z,9Z,12Z)/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(24:0/18:3(6Z,9Z,12Z)/O-18:0) is made up of one tetracosanoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Lignoceroyl-2-g-linolenoyl-3-stearyl-glycerolHMDB
1-Tetracosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-octadecanyl-glycerolHMDB
TAG(24:0/18:3/18:0)HMDB
TAG(60:3)HMDB
TG(24:0/18:3/18:0)HMDB
TG(60:3)HMDB
Tracylglycerol(24:0/18:3/18:0)HMDB
Tracylglycerol(60:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(24:0/18:3(6Z,9Z,12Z)/o-18:0)Lipid Annotator
(2R)-2-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl tetracosanoic acidGenerator
Chemical FormulaC63H118O5
Average Molecular Weight955.632
Monoisotopic Molecular Weight954.8979269
IUPAC Name(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl tetracosanoate
Traditional Name(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H118O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3/h18,21,27,35,42,45,61H,4-17,19-20,22-26,28-34,36-41,43-44,46-60H2,1-3H3/b21-18-,35-27-,45-42-/t61-/m1/s1
InChI KeyBTMVDFIHILPGTB-SNWIDWGDSA-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
logP11.01ALOGPS
logP23.55ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity300.1 m³·mol⁻¹ChemAxon
Polarizability130.95 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, Positivesplash10-1170-0097036006-226ec6357b2b5d4c2893View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-0097002031-0237bfea4d1ed2aee72bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0096101350-a815b29f0f44fb3bbb73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gdj-0049003002-aa41cd9cf638ffb579e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039001000-7142e8850ffe9a82603dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3098000000-ae5001398e3fc8f6e6cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0v00-0048045009-0414c9e346e62d21e6eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-0019112000-196377df8630c8fcb076View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00or-3098001000-d7fb962006e0d45f44dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3011012069-802a491e34fb876b368fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0600-9122001081-1b76646e239893baa1fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-7895530140-24609edc11e5fcdc7897View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0047412
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 Compound131758255
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available