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Candesartan N2-glucuronide

MNXM120148 is deprecated and replaced by MNXM1129076
PropertiesImage
MNX_IDMNXM1129076 Image of MNXM1129076
referencechebi:169600
formulaC30H28N6O9
global charge0
mol weight616.587
InChIKeyRGWIRVSYWBHDIC-XOEMIVIESA-N
InChIInChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1
SMILESCCOC1=NC2=C(C(C(=O)O)=CC=C2)N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2C2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1
MNX internals
InChI (mnx)InChI=1/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-33-34-36(26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/t22-,23-,24+,25-,27?/m0/s1 Image of MNXM1129076
SMILES (mnx)[CH3:1][CH2:2][O:44][C:30]1=[N:31][C:20]2=[CH:9][CH:5]=[CH:8][C:19]([C:28](=[O:40])[OH:41])=[C:21]2[N:35]1[CH2:14][C:15]1=[CH:11][CH:13]=[C:16]([C:17]2=[CH:6][CH:3]=[CH:4][CH:7]=[C:18]2[C:26]2=[N:32][N:33]=[N:34][N:36]2[CH:27]2[C@H:24]([OH:39])[C@@H:22]([OH:37])[C@H:23]([OH:38])[C@@H:25]([C:29](=[O:42])[OH:43])[O:45]2)[CH:12]=[CH:10]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:169600
chebi:169600
RGWIRVSYWBHDIC-XOEMIVIESA-N 		Candesartan N2-glucuronide
3-[[4-[2-[1-[(2S,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]tetrazol-5-yl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylic acid
hmdb:HMDB0013843
RGWIRVSYWBHDIC-XOEMIVIESA-N 		Candesartan N2-glucuronide
1-[(2'-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}-[1,1'-biphenyl]-4-yl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate
1-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1H-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1H-1,3-benzodiazole-7-carboxylic acid
3-{[4-(2-{1-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1,2,3,4-tetrazol-5-yl}phenyl)phenyl]methyl}-2-ethoxy-1,3-benzodiazole-4-carboxylic acid

hmdb:HMDB13843 		secondary/obsolete/fantasy identifier