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(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)

PropertiesImage
MNX_IDMNXM149540 Image of MNXM149540
referencehmdb:HMDB0060035
formulaC20H20ClNO9
global charge0
mol weight453.831
InChIKeyPZKAQECJZQGQBZ-GHHWKCCRSA-N
InChIInChI=1S/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1
SMILESCC1=C(Cl)C(O)=CC=C1NC1=CC=CC=C1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C20H20ClNO9/c1-8-10(6-7-12(23)13(8)21)22-11-5-3-2-4-9(11)19(29)31-20-16(26)14(24)15(25)17(30-20)18(27)28/h2-7,14-17,20,22-26H,1H3,(H,27,28)/t14-,15-,16+,17-,20-/m0/s1 Image of MNXM149540
SMILES (mnx)[CH3:1][C:8]1=[C:10]([NH:22][C:11]2=[CH:5][CH:3]=[CH:2][CH:4]=[C:9]2[C:19](=[O:29])[O:31][C@H:20]2[C@H:16]([OH:26])[C@@H:14]([OH:24])[C@H:15]([OH:25])[C@@H:17]([C:18](=[O:27])[OH:28])[O:30]2)[CH:6]=[CH:7][C:12]([OH:23])=[C:13]1[Cl:21]
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
hmdb:HMDB0060035
PZKAQECJZQGQBZ-GHHWKCCRSA-N 		(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylate
(2S,3S,4S,5R,6S)-6-{2-[(3-chloro-4-hydroxy-2-methylphenyl)amino]benzoyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(b-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)
(b-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronic acid)
(beta-1-O-[N-(2-Methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)
(beta-1-O-[N-(2-methyl-3-chlorophenyl-4-hydroxy)anthraniloyl]-D-glucupyranuronate)

hmdb:HMDB60035 		secondary/obsolete/fantasy identifier