MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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simvastatin

	Properties	Image
MNX_ID	MNXM21753
reference	chebi:9150
formula	C₂₅H₃₈O₅
global charge	0
mol weight	418.574
InChIKey	RYMZZMVNJRMUDD-HGQWONQESA-N
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
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]21

MNX internals

InChI (mnx)	InChI=1/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
SMILES (mnx)	[CH3:1][CH2:6][C:25]([CH3:4])([CH3:5])[C:24](=[O:28])[O:30][C@H:21]1[CH2:12][C@@H:15]([CH3:2])[CH:11]=[C:17]2[CH:8]=[CH:7][C@H:16]([CH3:3])[C@H:20]([CH2:10][CH2:9][C@@H:19]3[CH2:13][C@@H:18]([OH:26])[CH2:14][C:22](=[O:27])[O:29]3)[C@H:23]21

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	11

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9150 chebi:9150 RYMZZMVNJRMUDD-HGQWONQESA-N	simvastatin (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 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 MK-733 Simvastatin Simvastatina Simvastatine Simvastatinum Zocor
hmdb:HMDB0257813 RYMZZMVNJRMUDD-UHFFFAOYSA-N	(1R,3S,7R,8R,8As)-8-{2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate 8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate Simcor simvastatin
CHEBI:91894 chebi:91894 RYMZZMVNJRMUDD-UHFFFAOYSA-N	2,2-dimethylbutanoic acid [8-[2-(4-hydroxy-6-oxo-2-oxanyl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] ester
kegg.drug:D00434 keggD:D00434 RYMZZMVNJRMUDD-HGQWONQESA-N	Simvastatin (JP18/USP/INN) MK-733 Zocor (TN)
bigg.metabolite:smv biggM:smv RYMZZMVNJRMUDD-UHFFFAOYSA-N	Simvastatin lactone form
hmdb:HMDB0005007 RYMZZMVNJRMUDD-HGQWONQESA-N	Simvastatin (+)-Simvastatin (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate 2,2-Dimethylbutyrate, 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 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 Cholestat Denan Eucor Kolestevan Lipex Lipinorm Liponorm Lipovas Lodales MK-733 Modutrol Nor-vastina Pepstatin Rechol Simcor Simovil Simvastatin lactone Simvastatina Simvastatine Simvastatinum Simvotin Sinvacor Sinvascor Sivastin Statin Synvinolin Valemia Velostatin Zocor Zocord simvastatin
envipath:...ef680c33f11c envipathM:...ef680c33f11c RYMZZMVNJRMUDD-UHFFFAOYSA-N	compound 0055306
seed.compound:cpd26601 seedM:cpd26601 RYMZZMVNJRMUDD-HGQWONQESA-N	inactive simvastatin simvastatin simvastatin lactone simvastatin predrug zocor
vmhM:smv vmhmetabolite:smv RYMZZMVNJRMUDD-HGQWONQESA-N	simvastatin lactone form (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
metacyc.compound:CPD66-17 metacycM:CPD66-17 RYMZZMVNJRMUDD-HGQWONQESA-N	simvastatin lactone inactive simvastatin simvastatin predrug zocor
hmdb:HMDB0014779 hmdb:HMDB05007 hmdb:HMDB14779 chebi:45577 biggM:M_smv keggD:M_D00434 seedM:M_cpd26601 vmhM:M_smv	secondary/obsolete/fantasy identifier