CHEBI:169041 - simvastatin hydroxy acid

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 simvastatin hydroxy acid
ChEBI ID CHEBI:169041
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H40O6
Net Charge 0
Average Mass 436.589
Monoisotopic Mass 436.28249
InChI InChI=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
InChIKey XWLXKKNPFMNSFA-HGQWONQESA-N
SMILES O([C@@H]1[C@@]2([C@H]([C@H](C=CC2=C[C@@H](C1)C)C)CC[C@@H](O)C[C@@H](O)CC(O)=O)[H])C(=O)C(CC)(C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
58263 ChemSpider
C21581 KEGG COMPOUND
DB14714 KEGG DRUG
HMDB0061047 HMDB
SIM PDBeChem
View more database links
Registry Number Type Source
121009-77-6 CAS Registry Number ChemIDplus