Showing metabocard for TG(22:1(13Z)/O-18:0/20:3n6) (BMDB0105693)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:15:06 UTC
Update Date2020-04-22 19:56:42 UTC
BMDB IDBMDB0105693
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/O-18:0/20:3n6)
DescriptionTG(22:1(13Z)/O-18:0/20:3n6) 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)/O-18:0/20:3n6) is made up of one 13Z-docosenoyl(R1), one octadecyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-octadecanyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Erucoyl-2-stearyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(22:1/18:0/20:3)HMDB
TAG(22:1/18:0/20:3n6)HMDB
TAG(22:1/18:0/20:3W6)HMDB
TAG(60:4)HMDB
TG(22:1/18:0/20:3)HMDB
TG(22:1/18:0/20:3n6)HMDB
TG(22:1/18:0/20:3W6)HMDB
TG(60:4)HMDB
Tracylglycerol(22:1/18:0/20:3)HMDB
Tracylglycerol(22:1/18:0/20:3n6)HMDB
Tracylglycerol(22:1/18:0/20:3W6)HMDB
Tracylglycerol(60:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/o-18:0/20:3n6)Lipid Annotator
(2S)-3-[(8Z,11Z,14Z)-Icosa-8,11,14-trienoyloxy]-2-(octadecyloxy)propyl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC63H116O5
Average Molecular Weight953.616
Monoisotopic Molecular Weight952.882276835
IUPAC Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(octadecyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H116O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,35,38,61H,4-16,18-19,21-24,27,30-34,36-37,39-60H2,1-3H3/b20-17-,28-25-,29-26-,38-35-/t61-/m1/s1
InChI KeyDMGBYZOKWLAVIY-ZHJDXWBJSA-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
logP11.01ALOGPS
logP23.19ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count58ChemAxon
Refractivity301.21 m³·mol⁻¹ChemAxon
Polarizability129.78 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, Positivesplash10-0fe0-0058009016-950a0fb66046acc46f98View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmr-0079004141-77a92a0dc51daef3cb34View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uki-0093001450-bb6550b2107c4ba5f203View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n0-0039002002-5b0cb1f8583fbbcee0d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0039000000-dde2a315490bbeea5489View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2049000000-7bdaa0b818baaf7bc6ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pbi-0009003002-5a270a624b41c56f85a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0039002000-66d46da4b1027e699fd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-2019000000-cbafb59bef315a023fe7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-6416009238-e9ccb4d2974159aa55aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-074j-9021001551-5318884e14cf3e4eb1d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2229000500-c3895f0ace133bfee618View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051906
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 Compound131762598
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available