EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:169041 - simvastatin hydroxy acid

Default Structure
ChEBI IDCHEBI:169041
ChEBI Namesimvastatin hydroxy acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O6
Net Charge0
Average Mass436.589
Monoisotopic Mass436.28249
SMILES[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)C(C)(C)CC)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKeyXWLXKKNPFMNSFA-HGQWONQESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
simvastatin hydroxy acid (CHEBI:169041) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
INNs  Source
tenivastatinWHO MedNet
tenivastatinaWHO MedNet
tenivastatineWHO MedNet
Synonyms  Source
Simvastatin acidChEMBL
Simvastatin carboxylic acidChEMBL
Simvastatin hydroxy acidChEMBL
tenivastatinChEMBL
Manual XrefsDatabases
58263ChemSpider
C21581KEGG COMPOUND
DB14714DrugBank
HMDB0061047HMDB
SIMPDBeChem
Registry NumbersSources
CAS:121009-77-6ChemIDplus
Citations