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ortho-hydroxyatorvastatin

PropertiesImage
MNX_IDMNXM159054 Image of MNXM159054
referencechebi:169599
formulaC33H35FN2O6
global charge0
mol weight574.649
InChIKeyCZBPKFICAYVHHM-UHFFFAOYSA-N
InChIInChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
SMILESCC(C)C1=C(C(=O)NC2=C(O)C=CC=C2)C(C2=CC=CC=C2)=C(C2=CC=C(F)C=C2)N1CCC(O)CC(O)CC(=O)O
MNX internals
InChI (mnx)InChI=1/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24?,25? Image of MNXM159054
SMILES (mnx)[CH3:1][CH:20]([CH3:2])[C:31]1=[C:30]([C:33](=[N:35][C:26]2=[CH:10][CH:6]=[CH:7][CH:11]=[C:27]2[OH:39])[OH:42])[C:29]([C:21]2=[CH:8][CH:4]=[CH:3][CH:5]=[CH:9]2)=[C:32]([C:22]2=[CH:13][CH:15]=[C:23]([F:34])[CH:14]=[CH:12]2)[N:36]1[CH2:17][CH2:16][CH:24]([CH2:18][CH:25]([CH2:19][C:28](=[O:40])[OH:41])[OH:38])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:169599
chebi:169599
CZBPKFICAYVHHM-UHFFFAOYSA-N 		ortho-hydroxyatorvastatin
7-[2-(4-luorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

bigg.metabolite:2hatvacid
biggM:2hatvacid
vmhM:2hatvacid
vmhmetabolite:2hatvacid
CZBPKFICAYVHHM-UHFFFAOYSA-M
CZBPKFICAYVHHM-UHFFFAOYSA-N 		2-hydroxy-atorvastatin-acid / ortho-hydroxy-atorvastatin acid
hmdb:HMDB0061015
CZBPKFICAYVHHM-UHFFFAOYSA-N 		<i>ortho</i>-hydroxyatorvastatin
2-Hydroxy-atorvastatin
2-Hydroxyatorvastatin
7-[2-(4-Fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Ortho-hydroxyatorvastatin

hmdb:HMDB61015
biggM:M_2hatvacid
vmhM:M_2hatvacid 		secondary/obsolete/fantasy identifier