Showing metabocard for TG(14:1(9Z)/O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0102538)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 03:43:37 UTC
Update Date2020-04-22 19:36:41 UTC
BMDB IDBMDB0102538
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:1(9Z)/O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(14:1(9Z)/O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(14:1(9Z)/O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 9Z-tetradecenoyl(R1), one octadecyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z-Tetradecenoyl)-2-octadecanyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Myristoleoyl-2-stearyl-3-docosahexaenoyl-glycerolHMDB
TAG(14:1/18:0/22:6)HMDB
TAG(54:7)HMDB
TG(14:1/18:0/22:6)HMDB
TG(54:7)HMDB
Tracylglycerol(14:1/18:0/22:6)HMDB
Tracylglycerol(54:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:1(9Z)/o-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
(2S)-2-(Octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acidGenerator
Chemical FormulaC57H98O5
Average Molecular Weight863.406
Monoisotopic Molecular Weight862.741426256
IUPAC Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-(octadecyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/CCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H98O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29-30,33,36,42,45,55H,4-6,8-9,11-14,17,20-23,25,27-28,31-32,34-35,37-41,43-44,46-54H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,30-29-,36-33-,45-42-/t55-/m0/s1
InChI KeyWKWCIVFSWWYQPI-VJTFIWRRSA-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
logP10.94ALOGPS
logP19.44ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity276.96 m³·mol⁻¹ChemAxon
Polarizability112.2 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, Positivesplash10-03dr-0196054060-7320079a75939d3a8a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0nmr-0295012210-48f9aad090d71a54babeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w30-0391000510-e904bedbea9e436e79acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0097011020-58f1a08b9ce1000a73fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0198000000-667b1181053c6d630531View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2196000000-9d6be65039172d0727fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0059022020-0fc2a779507563dee00dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0292-0093011000-653b6213d5d1aaf19776View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2298000000-679047bafbb379047e63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-3131043590-ed89d11e9780f16aab1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ffx-4122002960-f201066daac8c0e91c99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016u-1229001110-a56a67fee82ea8e18ca2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0048412
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 Compound131759253
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available