Showing metabocard for TG(10:0/i-24:0/a-25:0)[rac] (BMDB0075208)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-06 03:53:00 UTC
Update Date2020-04-22 17:07:23 UTC
BMDB IDBMDB0075208
Secondary Accession Numbers
  • BMDB75208
Metabolite Identification
Common NameTG(10:0/i-24:0/a-25:0)[rac]
DescriptionTG(10:0/i-24:0/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 small amount of articles have been published on TG(10:0/i-24:0/a-25:0)[rac].
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-decanoyl-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolSMPDB, HMDB
TG(10:0/i-24:0/a-25:0)SMPDB, HMDB
TG(59:0)SMPDB, HMDB
Tag(10:0/i-24:0/a-25:0)SMPDB, HMDB
Tag(59:0)SMPDB, HMDB
Triacylglycerol(10:0/i-24:0/a-25:0)SMPDB, HMDB
Triacylglycerol(59:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-animal fats-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
Tracylglycerol(10:0/i-24:0/a-25:0)Lipid Annotator, HMDB
Tracylglycerol(59:0)Lipid Annotator, HMDB
TG(10:0/i-24:0/a-25:0)[rac]Lipid Annotator
1-decanoic acid-2-isotetracosanoyl-3-anteisopentacosanoyl-glycerolLipid Annotator, HMDB
(2S)-3-(Decanoyloxy)-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoic acidGenerator, HMDB
Chemical FormulaC62H120O6
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
IUPAC Name(2S)-3-(decanoyloxy)-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
Traditional Name(2S)-3-(decanoyloxy)-2-[(22-methyltricosanoyl)oxy]propyl 22-methyltetracosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C62H120O6/c1-6-8-9-10-35-42-47-52-60(63)66-55-59(68-62(65)54-49-44-39-34-30-26-22-18-13-11-15-19-23-27-31-36-40-45-50-57(3)4)56-67-61(64)53-48-43-38-33-29-25-21-17-14-12-16-20-24-28-32-37-41-46-51-58(5)7-2/h57-59H,6-56H2,1-5H3/t58?,59-/m0/s1
InChI KeyIDHFQOXXDJTJRZ-AUPLRJEGSA-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 locationsNot Available
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
logP10.58ALOGPS
logP23.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity291.8 m³·mol⁻¹ChemAxon
Polarizability132.04 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, Positivesplash10-03di-3204020109-5badc900e7ef3346a91dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-6109010114-778bd94acff5f5a5fbd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-6938500000-8de25ab896d551580c22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0304131209-c59f1b3b0f1e7c71c292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0219210000-7e36e96bfc8249c222ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-060s-1509110000-cffa3b702e7f125cc934View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0158-0009090909-6860f599d6706f439581View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tl-0001090403-df73bd26c1792db072aeView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0071834
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB043835
KNApSAcK IDNot Available
Chemspider ID74857939
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131778636
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available