Showing metabocard for TG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0) (BMDB0098483)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 18:33:56 UTC
Update Date2020-04-22 19:11:03 UTC
BMDB IDBMDB0098483
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0)
DescriptionTG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/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(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0) is made up of one pentadecanoyl(R1), one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Pentadecanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-octadecanyl-glycerolHMDB
1-Pentadecanoyl-2-docosapentaenoyl-3-stearyl-glycerolHMDB
TAG(15:0/22:5/18:0)HMDB
TAG(55:5)HMDB
TG(15:0/22:5/18:0)HMDB
TG(55:5)HMDB
Tracylglycerol(15:0/22:5/18:0)HMDB
Tracylglycerol(55:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/o-18:0)Lipid Annotator
(2R)-1-(Octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acidGenerator
Chemical FormulaC58H104O5
Average Molecular Weight881.465
Monoisotopic Molecular Weight880.788376449
IUPAC Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-1-(octadecyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C58H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-40-43-46-49-52-58(60)63-56(55-62-57(59)51-48-45-42-39-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30-31,34,37,56H,4-6,8-9,11-15,17-18,20-24,26,28-29,32-33,35-36,38-55H2,1-3H3/b10-7-,19-16-,27-25-,31-30-,37-34-/t56-/m1/s1
InChI KeyBAPGDEKGUTVBNW-RQPHPBNASA-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
logP11.09ALOGPS
logP20.61ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity279.33 m³·mol⁻¹ChemAxon
Polarizability116.95 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, Positivesplash10-0in9-0098054070-2d8e15729ed47e29f692View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w4i-0095011110-cc2ea1ec47ca4348c9d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugs-0292001310-e95a6f080dfefe5076e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00bc-0093021020-b288bb154df2a92753c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-0092001000-ae6fe39c2274e44775cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2195000000-659db3f685e5d3aa4991View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-0093055080-95d1167a50fb9a3b41a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054y-0096033010-c8fea2b7e15484f559f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07fu-3198000000-80c8a45b9d63c7467e39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3001012490-28f53f0643bac5fc3860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9114011850-9c38272024bcf9e78a11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03yi-1239010200-15c0de59d6b33f990096View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0043771
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 Compound131754890
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available