Sulprostone (CHEM020239)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:56:58 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020239
Identification
Common NameSulprostone
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulfonylhept-5-enimidateGenerator
(5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulphonylhept-5-enimidateGenerator
(5Z)-7-[(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulphonylhept-5-enimidic acidGenerator
Chemical FormulaC23H31NO7S
Average Molecular Mass465.560 g/mol
Monoisotopic Mass465.182 g/mol
CAS Registry Number60325-46-4
IUPAC Name(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulfonylhept-5-enimidic acid
Traditional Name(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]-N-methanesulfonylhept-5-enimidic acid
SMILES[H]\C(CCCC(O)=NS(C)(=O)=O)=C(/[H])C[C@@]1([H])C(=O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@]([H])(O)COC1=CC=CC=C1
InChI IdentifierInChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19+,20+,22+/m0/s1
InChI KeyUQZVCDCIMBLVNR-LRGCSWIWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Cyclopentanol
  • Benzenoid
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Ether
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP2.64ALOGPS
logP1.7ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.02ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area133.49 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity122.22 m³·mol⁻¹ChemAxon
Polarizability49.24 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2002900000-592ab0a5b641ae1ac751Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3029400000-780502412551abd47dd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9110000000-e1d2b195a605216f4c70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-7101900000-983046a313c760b8a4eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d38c1ca55c085e6b7b57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-329df69724659d8cf35bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID51668574
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available