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(Q74417364)
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English
(S)-1-hydroxy-N-methylcanadine
cation
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Statements
instance of
group of stereoisomers
0 references
subclass of
alkaloid
0 references
organic hydroxy compound
0 references
quaternary ammonium cation
0 references
organic cation
1 reference
stated in
ChEBI release 2019-11-01
mass
370.1648992880899
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₂₁H₂₄NO₅⁺
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
C[N+]12CCC3=CC4=C(C(=C3C1CC5=C(C2)C(=C(C=C5)OC)OC)O)OCO4
0 references
isomeric SMILES
C[N+]12CCC3=CC4=C(C(=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)O)OCO4
0 references
Identifiers
InChI
InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1
0 references
InChIKey
FJOUYKHTSXWRMH-UEDXYCIISA-O
2 references
stated in
ChEBI release 2019-11-01
stated in
ChEBI release 2020-09-01
PubChem CID
129011756
1 reference
matched by identifier from
InChIKey
InChIKey
FJOUYKHTSXWRMH-UEDXYCIISA-O
Reaxys registry number
27957435
1 reference
stated in
ChEBI release 2019-11-01
ChEBI ID
141633
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1
UniChem compound ID
161357828
1 reference
stated in
UniChem
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