loading...| Preferred Name |
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|
| Synonyms |
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate Simvastatin MK-733 Simvastatine simvastatin Simvastatina Simvastatinum Zocor 2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one |
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| Definitions |
A member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_9150 |
|
| charge |
0 |
|
| database_cross_reference |
MeSH:D019821 SNOMEDCT:387584000 NCIt:C29454 SNOMEDCT:96304005 PMID:14973129 PMID:18936176 Wikipedia:Simvastatin DrugBank:DB00641 LINCS:LSM-2492 PMID:22737247 PMID:12827636 PMID:17640385 Beilstein:4768037 PMID:14691614 CAS:79902-63-9 PMID:18688862 PMID:18199328 Patent:EP33538 PMID:11336576 PMID:14561068 PMID:16144183 Patent:US4444784 Drug_Central:2445 KEGG:D00434 HMDB:HMDB0005007 |
|
| definition |
A member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. |
|
| formula |
C25H38O5 |
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| has_alternative_id |
CHEBI:45577 |
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| has_exact_synonym |
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate Simvastatin |
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| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
MK-733 Simvastatine simvastatin Simvastatina Simvastatinum Zocor 2,2-dimethylbutyric acid, 8-ester with (4R,6R)-6-(2-((1S,2S,6R,8S,8aR)-1,2,6,7,8,8a-hexahydro-8-hydroxy-2,6-dimethyl-1-naphthyl)ethyl)tetrahydro-4-hydroxy-2H-pyran-2-one |
|
| has_role | ||
| id |
CHEBI:9150 |
|
| in_subset | ||
| inchi |
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 |
|
| inchikey |
RYMZZMVNJRMUDD-HGQWONQESA-N |
|
| label |
simvastatin |
|
| mass |
418.56620 |
|
| monoisotopicmass |
418.27192 |
|
| notation |
CHEBI:9150 |
|
| smiles |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |
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| subClassOf |