EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:2911 - atorvastatin calcium trihydrate

ChEBI IDCHEBI:2911
ChEBI Nameatorvastatin calcium trihydrate
Stars
DefinitionA hydrate that is the trihydrate form of atorvastatin calcium.
Last Modified19 March 2025
DownloadsMolfile
Formula2C33H34FN2O5.Ca.3H2O
Net Charge0
Average Mass1209.407
Monoisotopic Mass1208.48464
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].O.O.O.[Ca+2]
InChIInChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
InChIKeySHZPNDRIDUBNMH-NIJVSVLQSA-L
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor  Any EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD+ or NADP+ acceptor) inhibitor that inhibits HMG-CoA reductases. Hydroxymethylglutaryl-CoA reductase inhibitors have been shown to lower directly cholesterol synthesis. The Enzyme Commission designation is EC 1.1.1.34 for the NADPH-dependent enzyme and EC 1.1.1.88 for an NADH-dependent enzyme.
Application:
anticholesteremic drug  A substance used to lower plasma cholesterol levels.
ChEBI Ontology
Outgoing Relation(s)
atorvastatin calcium trihydrate (CHEBI:2911) has part atorvastatin calcium (CHEBI:50686)
atorvastatin calcium trihydrate (CHEBI:2911) has role environmental contaminant (CHEBI:78298)
atorvastatin calcium trihydrate (CHEBI:2911) has role xenobiotic (CHEBI:35703)
atorvastatin calcium trihydrate (CHEBI:2911) is a hydrate (CHEBI:35505)
atorvastatin calcium trihydrate (CHEBI:2911) is a statin (synthetic) (CHEBI:87635)
IUPAC Name 
calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} trihydrate
Brand Names  Source
CardylDrugBank
SortisDrugBank
TorvastDrugBank
TotalipDrugBank
Manual XrefsDatabases
DBSALT001499DrugBank
D02258KEGG DRUG
Registry NumbersSources
Reaxys:14390286Reaxys
CAS:344423-98-9KEGG DRUG
Citations