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chanoclavine-I aldehyde

MNXM46250 is deprecated and replaced by MNXM1100298
PropertiesImage
MNX_IDMNXM1100298 Image of MNXM1100298
referencechebi:71487
formulaC16H19N2O
global charge1
mol weight255.341
InChIKeyXFKPUSAZRRAPSC-HEESEWQSSA-O
InChIInChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
SMILESC[NH2+][C@@H]1CC2=CNC3=C2C(=CC=C3)[C@H]1/C=C(\C)C=O
MNX internals
InChI (mnx)InChI=1/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/b10-6+/t13-,15-/m1/s1 Image of MNXM1100298
SMILES (mnx)[CH3:1]/[C:10](=[CH:6]\[C@@H:13]1[C:12]2=[C:16]3[C:11](=[CH:8][NH:18][C:14]3=[CH:5][CH:3]=[CH:4]2)[CH2:7][C@H:15]1[NH:17][CH3:2])[CH:9]=[O:19]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:71487
chebi:71487
XFKPUSAZRRAPSC-HEESEWQSSA-O 		chanoclavine-I aldehyde
(4R,5R)-N-methyl-5-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium
chanoclavine-I aldehyde(1+)

kegg.compound:C20379
keggC:C20379
XFKPUSAZRRAPSC-HEESEWQSSA-N 		Chanoclavine-I aldehyde

seed.compound:cpd31069
seedM:cpd31069
XFKPUSAZRRAPSC-HEESEWQSSA-O 		Chanoclavine-I aldehyde
(6R,7R)-N-methyl-7-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium
chanoclavine-I aldehyde

CHEBI:64429
chebi:64429
XFKPUSAZRRAPSC-HEESEWQSSA-N 		chanoclavine-I aldehyde
(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enal

metacyc.compound:CPD-14459
metacycM:CPD-14459
XFKPUSAZRRAPSC-HEESEWQSSA-O 		chanoclavine-I aldehyde
(6R,7R)-N-methyl-7-[(1E)-2-methyl-3-oxoprop-1-en-1-yl]-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-aminium

keggC:M_C20379
seedM:M_cpd31069 		secondary/obsolete/fantasy identifier