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simvastatin hydroxy acid

PropertiesImage
MNX_IDMNXM21754 Image of MNXM21754
referencechebi:169041
formulaC25H40O6
global charge0
mol weight436.589
InChIKeyXWLXKKNPFMNSFA-HGQWONQESA-N
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
SMILESCCC(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
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM21754
SMILES (mnx)[CH3:1][CH2:6][C:25]([CH3:4])([CH3:5])[C:24](=[O:30])[O:31][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:18]([CH2:13][C@H:19]([CH2:14][C:22](=[O:28])[OH:29])[OH:27])[OH:26])[C@H:23]21
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:169041
chebi:169041
XWLXKKNPFMNSFA-HGQWONQESA-N 		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
XWLXKKNPFMNSFA-HGQWONQESA-N 		Simvastatin acid
Tenivastatin

bigg.metabolite:smvacid
biggM:smvacid
XWLXKKNPFMNSFA-UHFFFAOYSA-N 		Simvastatin dihydroxy acid form

seed.compound:cpd26602
seedM:cpd26602
XWLXKKNPFMNSFA-HGQWONQESA-M 		active simvastatin
mevinolinate
simvastatin acid

envipath:...966e7248475c
envipathM:...966e7248475c
XWLXKKNPFMNSFA-UHFFFAOYSA-M 		compound 0055311

metacyc.compound:CPD66-18
metacycM:CPD66-18
XWLXKKNPFMNSFA-HGQWONQESA-M 		simvastatin acid
active simvastatin
mevinolinate

vmhM:smvacid
vmhmetabolite:smvacid
XWLXKKNPFMNSFA-UHFFFAOYSA-M 		simvastatin dihydroxy acid form
hmdb:HMDB0061047
XWLXKKNPFMNSFA-HGQWONQESA-N 		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
biggM:M_smvacid
keggC:M_C21581
seedM:M_cpd26602
vmhM:M_smvacid 		secondary/obsolete/fantasy identifier