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(13S,14R)-13-O-Acetyl-1,8-dihydroxy-cis-N-methylcanadine

PropertiesImage
MNX_IDMNXM114453 Image of MNXM114453
referencekeggC:C21589
formulaC23H26NO8
global charge1
mol weight444.46
InChIKeyZMVJJIWEZXWPAJ-WVIHDQMASA-O
InChIInChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24-/m1/s1
SMILESCOC1=CC=C2C(=C1OC)C(O)[N@+]1(C)CCC3=C(C(O)=C4OCOC4=C3)[C@@H]1[C@H]2OC(C)=O
MNX internals
InChI (mnx)InChI=1/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/t18-,20+,23?,24-/m1/s1 Image of MNXM114453
SMILES (mnx)[CH3:1][C:11](=[O:25])[O:32][C@H:20]1[C:13]2=[C:17]([C:21]([O:29][CH3:4])=[C:14]([O:28][CH3:3])[CH:6]=[CH:5]2)[CH:23]([OH:27])[N@+:24]2([CH3:2])[CH2:8][CH2:7][C:12]3=[CH:9][C:15]4=[C:22]([C:19]([O-:26])=[C:16]3[C@H:18]12)[O:31][CH2:10][O:30]4
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

kegg.compound:C21589
keggC:C21589
ZMVJJIWEZXWPAJ-WVIHDQMASA-O 		(13S,14R)-13-O-Acetyl-1,8-dihydroxy-cis-N-methylcanadine

seed.compound:cpd34744
seedM:cpd34744
ZMVJJIWEZXWPAJ-DIOGXUQJSA-O 		(13S,14R)-13-O-acetyl-1,8-dihydroxy-N-methylcanadine

CHEBI:141642
chebi:141642
ZMVJJIWEZXWPAJ-DIOGXUQJSA-O 		(13S,14R)-13-O-acetyl-1,8-dihydroxy-N-methylcanadine
(13S,13aR)-13-acetoxy-8,14-dihydroxy-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
(13S,14R)-1,8-dihydroxy-13-O-acetyl-N-methylcanadine

metacyc.compound:CPD-14830
metacycM:CPD-14830
ZMVJJIWEZXWPAJ-WVIHDQMASA-O 		(13S,14R)-13-O-acetyl-1,8-dihydroxy-cis-N-methylcanadine

keggC:M_C21589
seedM:M_cpd34744 		secondary/obsolete/fantasy identifier