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raucaffrinoline

MNXM5289 is deprecated and here replaced by MNXM737770
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM737770 Image of MNXM737770
referencechebi:63167
formulaC21H24N2O3
global charge0
mol weight352.434
InChIKeyXIMPCXFLDSKALH-FXRWJBKJSA-N
InChIInChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1
SMILESCC(=O)O[C@@H]1C2[C@H]3C[C@H]4C5=NC6=C(C=CC=C6)[C@]51C[C@@H]2N4[C@@H](C)[C@@H]3CO
MNX internals
InChI (mnx)InChI=1/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 Image of MNXM737770
SMILES (mnx)[CH3:1][C@H:10]1[C@H:13]([CH2:9][OH:24])[C@@H:12]2[CH2:7][C@H:16]3[C:19]4=[N:22][C:15]5=[CH:6][CH:4]=[CH:3][CH:5]=[C:14]5[C@:21]45[CH2:8][C@@H:17]([CH:18]2[C@H:20]5[O:26][C:11]([CH3:2])=[O:25])[N:23]13
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:63167
chebi:63167
XIMPCXFLDSKALH-FXRWJBKJSA-N 		raucaffrinoline
(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate
(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate

kegg.compound:C19931
keggC:C19931
XIMPCXFLDSKALH-FXRWJBKJSA-N 		Raucaffrinoline

seed.compound:cpd21170
seedM:cpd21170
XIMPCXFLDSKALH-FXRWJBKJSA-N 		Raucaffrinoline
(17R,20alpha,21beta)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate
raucaffrinoline

keggC:M_C19931
seedM:M_cpd21170 		secondary/obsolete/fantasy identifier