CHEBI:2911 - atorvastatin calcium trihydrate

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ChEBI Name atorvastatin calcium trihydrate
ChEBI ID CHEBI:2911
Definition A hydrate that is the trihydrate form of atorvastatin calcium.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formulae (C33H34FN2O5)2.3H2O.Ca
C66H74CaF2N4O13
Net Charge 0
Average Mass 1209.38773
Monoisotopic Mass 1208.48464
InChI InChI=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
InChIKey SHZPNDRIDUBNMH-NIJVSVLQSA-L
SMILES O.O.O.[Ca++].CC(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
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): 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.
(via statin )
Application(s): anticholesteremic drug
A substance used to lower plasma cholesterol levels.
(via statin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
Cardyl DrugBank
Sortis DrugBank
Torvast DrugBank
Totalip DrugBank
Manual Xrefs Databases
D00887 KEGG DRUG
D02258 KEGG DRUG
DB01076 DrugBank
View more database links
Registry Numbers Types Sources
14390286 Reaxys Registry Number Reaxys
344423-98-9 CAS Registry Number KEGG DRUG
Last Modified
24 August 2015