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chanoclavine-I

PropertiesImage
MNX_IDMNXM10913 Image of MNXM10913
referencechebi:72949
formulaC16H21N2O
global charge1
mol weight257.357
InChIKeySAHHMCVYMGARBT-HEESEWQSSA-O
InChIInChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
SMILESC[NH2+][C@@H]1CC2=CNC3=C2C(=CC=C3)[C@H]1/C=C(\C)CO
MNX internals
InChI (mnx)InChI=1/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 Image of MNXM10913
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])[CH2:9][OH:19]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:72949
chebi:72949
SAHHMCVYMGARBT-HEESEWQSSA-O 		chanoclavine-I
(4R,5R)-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium
chanoclavine-I(1+)

seed.compound:cpd06027
seedM:cpd06027
sabiork.compound:11222
sabiorkM:11222
kegg.compound:C09131
keggC:C09131
SAHHMCVYMGARBT-HEESEWQSSA-N
SAHHMCVYMGARBT-HEESEWQSSA-O 		Chanoclavine-I

CHEBI:3576
chebi:3576
SAHHMCVYMGARBT-HEESEWQSSA-N 		chanoclavine-I
(2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
chanoclavin-I
chanoclavine

metacyc.compound:CPD-12356
metacycM:CPD-12356
SAHHMCVYMGARBT-HEESEWQSSA-O 		chanoclavine-I
(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-6-aminium
chanoclavin
isochanoclavin

seed.compound:cpd23371
seedM:cpd23371
SAHHMCVYMGARBT-HEESEWQSSA-O 		chanoclavin
(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-6-aminium
chanoclavine 1
chanoclavine-I
isochanoclavin

keggC:M_C09131
seedM:M_cpd06027
seedM:M_cpd23371 		secondary/obsolete/fantasy identifier