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thebaine

PropertiesImage
MNX_IDMNXM2564 Image of MNXM2564
referencechebi:59953
formulaC19H22NO3
global charge1
mol weight312.389
InChIKeyFQXXSQDCDRQNQE-VMDGZTHMSA-O
InChIInChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1
SMILESCOC1=CC=C2C[C@@H]3C4=CC=C(OC)[C@@H]5OC1=C2[C@]45CC[NH+]3C
MNX internals
InChI (mnx)InChI=1/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 Image of MNXM2564
SMILES (mnx)[CH3:1][N:20]1[CH2:9][CH2:8][C@@:19]23[C:12]4=[CH:5][CH:7]=[C:15]([O:22][CH3:3])[C@@H:18]2[O:23][C:17]2=[C:14]([O:21][CH3:2])[CH:6]=[CH:4][C:11](=[C:16]23)[CH2:10][C@H:13]41
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:59953
chebi:59953
FQXXSQDCDRQNQE-VMDGZTHMSA-O 		thebaine
3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan-17-ium
thebaine(1+)

kegg.compound:C06173
keggC:C06173
FQXXSQDCDRQNQE-VMDGZTHMSA-N 		Thebaine

seed.compound:cpd03683
seedM:cpd03683
FQXXSQDCDRQNQE-VMDGZTHMSA-O 		Thebaine
thebaine

metacyc.compound:CPD-7710
metacycM:CPD-7710
FQXXSQDCDRQNQE-VMDGZTHMSA-O 		thebaine

CHEBI:9519
chebi:9519
FQXXSQDCDRQNQE-VMDGZTHMSA-N 		thebaine
(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien
(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan
3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan
3-O-methyl-oripavin
4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien
Thebaine
paramorphine

keggC:M_C06173
seedM:M_cpd03683 		secondary/obsolete/fantasy identifier