Showing metabocard for TG(22:0/16:1(9Z)/O-18:0) (BMDB0100724)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:39:56 UTC
Update Date2020-04-22 19:25:13 UTC
BMDB IDBMDB0100724
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:0/16:1(9Z)/O-18:0)
DescriptionTG(22:0/16:1(9Z)/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(22:0/16:1(9Z)/O-18:0) is made up of one docosanoyl(R1), one 9Z-hexadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Behenoyl-2-palmitoleoyl-3-stearyl-glycerolHMDB
1-Docosanoyl-2-(9Z-hexadecenoyl)-3-octadecanyl-glycerolHMDB
TAG(22:0/16:1/18:0)HMDB
TAG(56:1)HMDB
TG(22:0/16:1/18:0)HMDB
TG(56:1)HMDB
Tracylglycerol(22:0/16:1/18:0)HMDB
Tracylglycerol(56:1)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:0/16:1(9Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z)-Hexadec-9-enoyloxy]-3-(octadecyloxy)propyl docosanoic acidGenerator
Chemical FormulaC59H114O5
Average Molecular Weight903.556
Monoisotopic Molecular Weight902.866626771
IUPAC Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl docosanoate
Traditional Name(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl docosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C59H114O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h21,24,57H,4-20,22-23,25-56H2,1-3H3/b24-21-/t57-/m1/s1
InChI KeyLFLULLQVQPKAMK-COAUFNLESA-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
logP10.88ALOGPS
logP22.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity279.46 m³·mol⁻¹ChemAxon
Polarizability124.99 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, Positivesplash10-0w99-0097035034-2ef0112b446e92ee3254View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w99-0095012220-a1f07011c958074e79bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ff0-0194000430-c656e050b17b4a5a5050View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uki-0059003003-3903b0a864522255fd35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0049011000-210e2703bdce77c7f89bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2096000000-2ff27c68e21247fd2317View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0036032009-3287489cbb28e4ec6f6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ly2-0049012001-4754f4b5a9f6b8cfceb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f79-1097002000-6ac4d538a1abbb416da8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5021013319-ba701a21adb487bd101bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9323011521-3333d76efc0b80321606View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5l-9538000200-ccf58e662e4ffdd5ed08View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0046480
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 Compound131757401
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available