Showing metabocard for TG(18:2(9Z,12Z)/O-18:0/22:4(7Z,10Z,13Z,16Z)) (BMDB0106567)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:21:07 UTC
Update Date2020-04-22 20:02:19 UTC
BMDB IDBMDB0106567
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:2(9Z,12Z)/O-18:0/22:4(7Z,10Z,13Z,16Z))
DescriptionTG(18:2(9Z,12Z)/O-18:0/22:4(7Z,10Z,13Z,16Z)) 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(18:2(9Z,12Z)/O-18:0/22:4(7Z,10Z,13Z,16Z)) is made up of one 9Z,12Z-octadecadienoyl(R1), one octadecyl(R2), and one 7Z,10Z,13Z,16Z-docosatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(9Z,12Z-Octadecadienoyl)-2-octadecanyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-glycerolHMDB
1-Linoleoyl-2-stearyl-3-adrenoyl-glycerolHMDB
TAG(18:2/18:0/22:4)HMDB
TAG(58:6)HMDB
TG(18:2/18:0/22:4)HMDB
TG(58:6)HMDB
Tracylglycerol(18:2/18:0/22:4)HMDB
Tracylglycerol(58:6)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:2(9Z,12Z)/o-18:0/22:4(7Z,10Z,13Z,16Z))Lipid Annotator
(2S)-3-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,16Z)-docosa-7,10,13,16-tetraenoic acidGenerator
Chemical FormulaC61H108O5
Average Molecular Weight921.53
Monoisotopic Molecular Weight920.819676578
IUPAC Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H108O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,18-19,21,25,27-28,31-33,37,40,59H,4-15,17,20,22-24,26,29-30,34-36,38-39,41-58H2,1-3H3/b19-16-,21-18-,28-25-,32-31-,33-27-,40-37-/t59-/m0/s1
InChI KeyZIYVOXRHMBFWSJ-KUAKRSPBSA-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
logP21.58ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity294.25 m³·mol⁻¹ChemAxon
Polarizability123.69 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, Positivesplash10-0wt9-0096036015-02fd88b558e2be795e94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j4i-0096003120-098a6fca737827e56b05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wmr-0091001240-fa387d72a9bf47f6b9ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-040r-0098003002-a0818a0547f77c5285b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gi-0098001000-a06fc7af1e4eaab5c7dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03gi-2098000000-75d9d251bd3fdcdc0486View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-4254036189-2abd6380e3553f7e476aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9110001350-df787ce60177fa8af826View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avl-1129007140-9edc046777c1eb83916aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00o0-0049023002-24bf3db14d8d918f35f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-0049011000-1fc432f5a2dc3e1f8e81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ae9-7169000000-43af24c0293133c949f9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0052837
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 Compound131763488
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available