CHEBI:191096 - Defluoroatorvastatin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Defluoroatorvastatin
ChEBI ID CHEBI:191096
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H36N2O5
Net Charge 0
Average Mass 540.660
Monoisotopic Mass 540.26242
InChI InChI=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
InChIKey SWFBJYRYCRZMSB-KAYWLYCHSA-N
SMILES O[C@H](CCN1C(C(C)C)=C(C(=C1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4)C[C@@H](O)CC(O)=O
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xref Database
9367032 ChemSpider
View more database links
Registry Number Type Source
433289-84-0 CAS Registry Number ChemIDplus