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CHEBI:191096 - Defluoroatorvastatin

ChEBI IDCHEBI:191096
ChEBI NameDefluoroatorvastatin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H36N2O5
Net Charge0
Average Mass540.660
Monoisotopic Mass540.26242
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccccc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1
InChIKeySWFBJYRYCRZMSB-KAYWLYCHSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) INS-1 cell (BTO:0002135) MetaboLights (MTBLS3963)
ChEBI Ontology
Outgoing Relation(s)
Defluoroatorvastatin (CHEBI:191096) is a pyrroles (CHEBI:26455)
IUPAC Name 
(3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Manual XrefsDatabases
9367032ChemSpider
Registry NumbersSources
CAS:433289-84-0ChemIDplus