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simvastatin hydroxy acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM21754

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₂₅H₄₀O₆

charge

mass

436.28249

reference

chebi:169041

InChIKey

XWLXKKNPFMNSFA-HGQWONQESA-N

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

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21

Parent-child relations graph

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Similar chemical compounds in external resources
Identifier	Description
CHEBI:169041 chebi:169041	simvastatin hydroxy acid (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
kegg.compound:C21581 keggC:C21581	Simvastatin acid Tenivastatin
seed.compound:cpd26602 seedM:cpd26602	active simvastatin mevinolinate simvastatin acid
metacyc.compound:CPD66-18 metacycM:CPD66-18	simvastatin acid active simvastatin mevinolinate
hmdb:HMDB0061047	simvastatin hydroxy acid (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
hmdb:HMDB61047 keggC:M_C21581 seedM:M_cpd26602	secondary/obsolete/fantasy identifier