Showing metabocard for TG(18:0/a-25:0/a-25:0)[rac] (BMDB0090913)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:27:06 UTC
Update Date2020-04-22 18:46:54 UTC
BMDB IDBMDB0090913
Secondary Accession Numbers
  • BMDB90913
Metabolite Identification
Common NameTG(18:0/a-25:0/a-25:0)[rac]
DescriptionTG(18:0/a-25:0/a-25:0)[rac] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review a significant number of articles have been published on TG(18:0/a-25:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
Tracylglycerol(18:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TG(18:0/a-25:0/a-25:0)[rac]Lipid Annotator
1-stearoyl-2-anteisopentacosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
TAG(68:0)Lipid Annotator, HMDB
Tracylglycerol(68:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(18:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TAG(18:0/a-25:0/a-25:0)Lipid Annotator, HMDB
TG(68:0)Lipid Annotator, HMDB
(2S)-1-[(22-Methyltetracosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC71H138O6
Average Molecular Weight1087.879
Monoisotopic Molecular Weight1087.049342164
IUPAC Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoate
Traditional Name(2S)-1-[(22-methyltetracosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI Identifier
InChI=1S/C71H138O6/c1-6-9-10-11-12-13-14-15-24-31-36-41-46-51-56-61-69(72)75-64-68(77-71(74)63-58-53-48-43-38-33-28-23-19-17-21-26-30-35-40-45-50-55-60-67(5)8-3)65-76-70(73)62-57-52-47-42-37-32-27-22-18-16-20-25-29-34-39-44-49-54-59-66(4)7-2/h66-68H,6-65H2,1-5H3/t66?,67?,68-/m0/s1
InChI KeyXICWAMFRFZIHKR-UEHIMHHOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.47ALOGPS
logP27.5ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count68ChemAxon
Refractivity333.21 m³·mol⁻¹ChemAxon
Polarizability151.23 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, Positivesplash10-0a4i-0900000000-fee5b410ec4752fa6a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-fee5b410ec4752fa6a34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-6100000990-b3e3ed25b7173c9cb00bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-af9d9f5ce46339b580edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3f6252e74ab93be36338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-3f6252e74ab93be36338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-6111000990-5f788f9f2c2d8bb6ceffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-ed6e0f35b6e12593e80cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-ed6e0f35b6e12593e80cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dio-9009000990-ea3574e8a62792a9793fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-9033200410-f82a18e0c18f9f91a4b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-1036900210-675835acf6f68a1e8f92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-1059500200-b8f421e512a79a8684e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9111000201-ba9b6468c34c8bbc9478View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9013000113-f6e61f0e690c6517b12aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-4419400001-9c218b8dffbe53e12dd3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109533
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081352
KNApSAcK IDNot Available
Chemspider ID74873413
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817611
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available