Ketcher 03151714212D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
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    8.6044   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724   -4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3407   -3.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3407   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724   -2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2223   -4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853   -3.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9320   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9321   -5.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0815   -5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2100   -5.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418   -5.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420   -6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2133   -7.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0815   -6.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   -7.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -4.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 11 16  1  0     0  0
 14 17  1  0     0  0
  2 18  1  0     0  0
  1 19  1  0     0  0
 19 20  1  0     0  0
M  END
> <ID>
CHEBI:80667

> <NAME>
4'-O-methylnorbelladine

> <DEFINITION>
A phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group.

> <STAR>
3

> <SYNONYM>
N-isovanillyltyramine

> <IUPAC_NAME>
5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol

> <FORMULA>
C16H19NO3

> <MASS>
273.328

> <MONOISOTOPIC_MASS>
273.13649

> <CHARGE>
0

> <SMILES>
C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC

> <INCHI>
InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3

> <INCHIKEY>
SDLILULALIDNSO-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2812972

> <KEGG_COMPOUND_ACCESSION>
C16702

> <METACYC_ACCESSION>
CPD-19421

> <PUBMED_CITATION>
20066175; 22014155; 22118817; 25061748; 26941773

$$$$