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

PropertiesImage
MNX_IDMNXM103481 Image of MNXM103481
referencekeggC:C21588
formulaC23H26NO7
global charge1
mol weight428.461
InChIKeyUNFCTLFLKCGAOK-UCFCWBNQSA-O
InChIInChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24+/m1/s1
SMILESCOC1=CC=C2C(=C1OC)C[N@+]1(C)CCC3=C(C(O)=C4OCOC4=C3)[C@@H]1[C@H]2OC(C)=O
MNX internals
InChI (mnx)InChI=1/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/t19-,22+,24+/m1/s1 Image of MNXM103481
SMILES (mnx)[CH3:1][C:12](=[O:25])[O:31][C@H:22]1[C:14]2=[C:15]([CH2:10][N@+:24]3([CH3:2])[CH2:8][CH2:7][C:13]4=[CH:9][C:17]5=[C:23]([C:20]([O-:26])=[C:18]4[C@H:19]13)[O:30][CH2:11][O:29]5)[C:21]([O:28][CH3:4])=[C:16]([O:27][CH3:3])[CH:6]=[CH:5]2
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:C21588
keggC:C21588
UNFCTLFLKCGAOK-UCFCWBNQSA-O 		(13S,14R)-13-O-Acetyl-1-hydroxy-cis-N-methylcanadine

seed.compound:cpd31940
seedM:cpd31940
UNFCTLFLKCGAOK-LOMQJKJHSA-O 		(13S,14R)-13-O-acetyl-1-hydroxy-N-methylcanadine

CHEBI:141640
chebi:141640
UNFCTLFLKCGAOK-LOMQJKJHSA-O 		(13S,14R)-13-O-acetyl-1-hydroxy-N-methylcanadine
(13S,13aR)-13-acetoxy-14-hydroxy-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-hydroxy-13-O-acetyl-N-methylcanadine

metacyc.compound:CPD-14829
metacycM:CPD-14829
UNFCTLFLKCGAOK-UCFCWBNQSA-O 		(13S,14R)-13-O-acetyl-1-hydroxy-cis-N-methylcanadine

keggC:M_C21588
seedM:M_cpd31940 		secondary/obsolete/fantasy identifier