Showing metabocard for TG(22:1(13Z)/15:0/O-18:0) (BMDB0105272)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:41:20 UTC
Update Date2020-04-22 19:54:03 UTC
BMDB IDBMDB0105272
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/15:0/O-18:0)
DescriptionTG(22:1(13Z)/15:0/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(22:1(13Z)/15:0/O-18:0) is made up of one 13Z-docosenoyl(R1), one pentadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-pentadecanoyl-3-octadecanyl-glycerolHMDB
1-Erucoyl-2-pentadecanoyl-3-stearyl-glycerolHMDB
TAG(22:1/15:0/18:0)HMDB
TAG(55:1)HMDB
TG(22:1/15:0/18:0)HMDB
TG(55:1)HMDB
Tracylglycerol(22:1/15:0/18:0)HMDB
Tracylglycerol(55:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/15:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC58H112O5
Average Molecular Weight889.529
Monoisotopic Molecular Weight888.850976706
IUPAC Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C58H112O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-37-39-42-45-48-51-57(59)62-55-56(63-58(60)52-49-46-43-40-36-24-21-18-15-12-9-6-3)54-61-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h25,27,56H,4-24,26,28-55H2,1-3H3/b27-25-/t56-/m1/s1
InChI KeyQFCVEGHIBDOPPY-VXVUXWGWSA-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
logP10.87ALOGPS
logP22.06ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity274.86 m³·mol⁻¹ChemAxon
Polarizability122.63 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, Positivesplash10-0fms-0097035070-f7f956f060e4589e7aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0umi-0096002220-37b3c9173084e7362465View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0396001640-d39b0f694a0d69490182View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0049003030-23a56f507ae0252b2704View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049011000-112c17b1211dd560da6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-3197000000-1085fad4b6e14edd23c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0043023090-cd175e4ed8b00cbdf267View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n1-0089022010-21ea5281540368aab6c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000l-1098001000-e2f28529036329045fd5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4152024290-8b42958ffec71df9aa0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-9211001420-cffdb7fd5625d16d7357View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004m-7498002200-6d59ddd74c3ec9eb2559View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051441
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 Compound131762172
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available