Showing metabocard for TG(18:0/i-24:0/i-22:0) (BMDB0090850)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 15:22:58 UTC
Update Date2020-04-22 18:46:31 UTC
BMDB IDBMDB0090850
Secondary Accession Numbers
  • BMDB90850
Metabolite Identification
Common NameTG(18:0/i-24:0/i-22:0)
DescriptionTG(18:0/i-24:0/i-22:0) 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(18:0/i-24:0/i-22:0) is made up of one octadecanoyl(R1), one 22-methyltricosanoyl(R2), and one 20-methylheneicosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-octadecanoyl-2-isotetracosanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
TAG(64:0)Lipid Annotator, HMDB
Tracylglycerol(64:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(18:0/i-24:0/i-22:0)Lipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
Tracylglycerol(18:0/i-24:0/i-22:0)Lipid Annotator, HMDB
1-stearoyl-2-isotetracosanoyl-3-isodocosanoyl-glycerolLipid Annotator, HMDB
TG(18:0/i-24:0/i-22:0)Lipid Annotator
TG(64:0)Lipid Annotator, HMDB
(2S)-1-[(20-Methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoic acidGenerator, HMDB
Chemical FormulaC67H130O6
Average Molecular Weight1031.771
Monoisotopic Molecular Weight1030.986741906
IUPAC Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoate
Traditional Name(2S)-1-[(20-methylhenicosanoyl)oxy]-3-(octadecanoyloxy)propan-2-yl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C67H130O6/c1-6-7-8-9-10-11-12-13-20-27-32-37-42-47-52-57-65(68)71-60-64(61-72-66(69)58-53-48-43-38-33-28-23-19-18-22-26-31-36-41-46-51-56-63(4)5)73-67(70)59-54-49-44-39-34-29-24-17-15-14-16-21-25-30-35-40-45-50-55-62(2)3/h62-64H,6-61H2,1-5H3/t64-/m0/s1
InChI KeyQWLFVDCVYDEWMN-JVUALNACSA-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
logP10.44ALOGPS
logP25.72ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity314.8 m³·mol⁻¹ChemAxon
Polarizability143.01 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, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-78d5e472df10e262d6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pn-3000009400-bc7250fa3526724d794aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-582dd805c2377b0ae570View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-7c5aaa7186eb13635271View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pn-3001009400-60e88cf8fd3f4443728eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9112001000-97afa20ba9b49dfdd579View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9105001112-fcc20286e06a14a93902View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-6729200010-2c268d4d5f0d0625f445View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d0a2b5642341a4585258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0vik-9009009900-7dfbe0ffa051297d5bb7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9035104200-62289094de11a99c9ac5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1019000000-72d084bdff9a9f855243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05oa-1039000000-1578e8fd0e3caaf8e1c0View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0109470
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB081289
KNApSAcK IDNot Available
Chemspider ID74873350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131817548
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available