Showing metabocard for TG(22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0109534)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:12:41 UTC
Update Date2020-04-22 20:21:07 UTC
BMDB IDBMDB0109534
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0/22:5(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(22:5(7Z,10Z,13Z,16Z,19Z)/O-18:0/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R1), one octadecyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Docosapentaenoyl-2-stearyl-3-docosapentaenoyl-glycerolHMDB
Tracylglycerol(22:5/18:0/22:5)HMDB
TriacylglycerolHMDB
TG(22:5/18:0/22:5)HMDB
TriglycerideHMDB
TG(62:10)HMDB
Tracylglycerol(62:10)HMDB
TAG(62:10)HMDB
TAG(22:5/18:0/22:5)HMDB
1-(7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl)-2-octadecanyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
TG(22:5(7Z,10Z,13Z,16Z,19Z)/o-18:0/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
3-[(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acidGenerator
Chemical FormulaC65H108O5
Average Molecular Weight969.55
Monoisotopic Molecular Weight968.819676566
IUPAC Name3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C65H108O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,40-41,43-44,63H,4-6,9,12-15,18,21-24,27,30-32,37-39,42,45-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-
InChI KeyHYPGZVFOSBZAGW-GFJFWDENSA-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
logP10.85ALOGPS
logP21.91ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity317.12 m³·mol⁻¹ChemAxon
Polarizability125.98 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, Positivesplash10-0i09-0057007109-024a507a502c9991a55aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ir9-0198004122-9b2992d586f3b1bd5747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0092001210-9c7f19674335326a49b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02vi-0009001103-f0d736208f1766e9c8d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0019000000-956ce14e03292d9f12b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1029000000-670ba7b881907eaaee42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-1002003094-a0f21275d263a2df269aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-3001000091-2720ebb285bae31ad03cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1019003160-0ebeaa3a33b39a73e6d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004r-0009003000-ea7be8535329662a73ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-0019003000-d5161ef5c4cd6cd88af1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m29-2039001000-7bfd8a601ee44cea4823View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055891
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 Compound131766385
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available