Showing metabocard for TG(18:3(6Z,9Z,12Z)/22:1(13Z)/O-18:0) (BMDB0106754)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:34:50 UTC
Update Date2020-04-22 20:03:30 UTC
BMDB IDBMDB0106754
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/22:1(13Z)/O-18:0)
DescriptionTG(18:3(6Z,9Z,12Z)/22:1(13Z)/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(18:3(6Z,9Z,12Z)/22:1(13Z)/O-18:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 13Z-docosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(13Z-docosenoyl)-3-octadecanyl-glycerolHMDB
1-g-Linolenoyl-2-erucoyl-3-stearyl-glycerolHMDB
TAG(18:3/22:1/18:0)HMDB
TAG(58:4)HMDB
TG(18:3/22:1/18:0)HMDB
TG(58:4)HMDB
Tracylglycerol(18:3/22:1/18:0)HMDB
Tracylglycerol(58:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(6Z,9Z,12Z)/22:1(13Z)/o-18:0)Lipid Annotator
(2R)-1-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoic acidGenerator
Chemical FormulaC61H112O5
Average Molecular Weight925.562
Monoisotopic Molecular Weight924.850976706
IUPAC Name(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,33,39,42,59H,4-17,19-20,22-24,26,29-32,34-38,40-41,43-58H2,1-3H3/b21-18-,28-25-,33-27-,42-39-/t59-/m1/s1
InChI KeyNVZVXKRDHFHVPS-WEGMRAKCSA-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
logP11.02ALOGPS
logP22.3ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity292.01 m³·mol⁻¹ChemAxon
Polarizability124.44 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, Positivesplash10-070i-0098045016-afbc3656d40b8c57f31eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w90-0096002120-c3f2b5b377105718df46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0093000330-64e6d298829fd5386879View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05dr-0093012002-60b8e70fa37d8b6c2ad9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0092001000-8fc3f8e3f96287017704View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rc-2094000000-8c8efd27562f95d5b47bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ds-0059028008-cc7ffb47da8acb350e20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0670-0029021000-3fbfbb8ac0bc42e2d93aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-3069000000-4fae9f2dba05c5f2d708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00bj-3105034349-8b00d60cf1c0d20608c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9205002361-0fc1e3c0d4eb0eaa42c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0229-4957011200-ffd55e75af2b64b51998View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053040
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 Compound131763691
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available