Marvin  05210922552D          

 15 15  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  2  1  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:28346

> <NAME>
mescaline

> <DEFINITION>
A phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25202; CHEBI:6776

> <SYNONYM>
TMPEA; mezcalina; Meskalin; Mescaline; mescalina; Mescalin; 3,4,5-trimethoxyphenylethylamine; 3,4,5-trimethoxyphenethylamine; 3,4,5-trimethoxybenzeneethanamine; 1-amino-2-(3,4,5-trimethoxyphenyl)ethane

> <IUPAC_NAME>
2-(3,4,5-trimethoxyphenyl)ethanamine

> <FORMULA>
C11H17NO3

> <MASS>
211.25760

> <MONOISOTOPIC_MASS>
211.12084

> <CHARGE>
0

> <SMILES>
COc1cc(CCN)cc(OC)c1OC

> <INCHI>
InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3

> <INCHIKEY>
RHCSKNNOAZULRK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1374088

> <CAS_REGISTRY_NUMBER>
54-04-6

> <REAXYS_REGISTRY_NUMBER>
1374088

> <CHEMIDPLUS>
54-04-6

> <KEGG_COMPOUND_ACCESSION>
C06546

> <KNAPSACK_ACCESSION>
C00001419

> <NIST_CHEMISTRY_WEBBOOK>
54-04-6

> <WIKIPEDIA_ACCESSION>
Mescaline

> <PUBMED_CITATION>
14516493; 20890669; 22251567; 22900815; 25036425

$$$$