Showing metabocard for TG(15:0/24:0/22:2(13Z,16Z)) (BMDB0097966)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:50:53 UTC
Update Date2020-04-22 19:07:47 UTC
BMDB IDBMDB0097966
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/24:0/22:2(13Z,16Z))
DescriptionTG(15:0/24:0/22:2(13Z,16Z)) 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(15:0/24:0/22:2(13Z,16Z)) is made up of one pentadecanoyl(R1), one tetracosanoyl(R2), and one 13Z,16Z-docosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-lignoceroyl-3-docosadienoyl-glycerolHMDB
1-Pentadecanoyl-2-tetracosanoyl-3-(13Z,16Z-docosadienoyl)-glycerolHMDB
TAG(15:0/24:0/22:2)HMDB
TAG(61:2)HMDB
TG(15:0/24:0/22:2)HMDB
TG(61:2)HMDB
Tracylglycerol(15:0/24:0/22:2)HMDB
Tracylglycerol(61:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/24:0/22:2(13Z,16Z))Lipid Annotator
Chemical FormulaC64H120O6
Average Molecular Weight985.658
Monoisotopic Molecular Weight984.908491584
IUPAC Name(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate
Traditional Name(2S)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,61H,4-16,18-19,21-25,27,29-60H2,1-3H3/b20-17-,28-26-/t61-/m0/s1
InChI KeyMTFMYSXGKYCHFX-KMGTXCEMSA-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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • 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
logP10.75ALOGPS
logP23.98ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count61ChemAxon
Refractivity303.34 m³·mol⁻¹ChemAxon
Polarizability133.16 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-9000000000-9961ea80c44ce401d22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-9961ea80c44ce401d22eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014z-0000009403-47444f15d3c193cb91faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014u-0069002001-d9694129d34ad5a2251bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ko-0089001000-6df2667db9372110114cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-3159000000-be8664322a637edb812dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-34a11a21d4344447cf12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-34a11a21d4344447cf12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014v-0001009403-802992a97c96ae8b221bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-07b8c65b59ae6c8419eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-07b8c65b59ae6c8419eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-0009009909-b8ea806e213560ed928bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-4115004129-598d782e7847fc9c3b5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfu-9006000023-72c1e96d3df8a6ea10c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-4419100030-d2f40a29450cbf0cd274View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0036106209-d9c58489061acf428a43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-0039000000-f0b84109d0e27a490a92View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mx-1039000000-5857d3309893c9ab0361View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-82ab0b21dcfd5dcf4b70View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043153
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 Compound131754281
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available