Marvin  08301215332D          

 19 19  0  0  1  0            999 V2000
   10.2468   -5.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2468   -6.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -5.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178   -6.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -6.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -6.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -6.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -5.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613   -5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758   -5.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3902   -5.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1047   -5.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758   -6.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  1  0  0  0
M  END
> <ID>
CHEBI:67238

> <NAME>
(S)-(+)-4-(5-carboxypentyl)methamphetamine

> <DEFINITION>
A monocarboxylic acid comprised of hexanoic acid substituted on C-6 by a 4-[(2S)-2-(methylamino)propyl]phenyl group.

> <STAR>
3

> <SYNONYM>
(+)-METH-P6; (+)-4-(5-carboxypentyl)methamphetamine

> <IUPAC_NAME>
6-{4-[(2S)-2-(methylamino)propyl]phenyl}hexanoic acid

> <FORMULA>
C16H25NO2

> <MASS>
263.37520

> <MONOISOTOPIC_MASS>
263.18853

> <CHARGE>
0

> <SMILES>
CN[C@@H](C)Cc1ccc(CCCCCC(O)=O)cc1

> <INCHI>
InChI=1S/C16H25NO2/c1-13(17-2)12-15-10-8-14(9-11-15)6-4-3-5-7-16(18)19/h8-11,13,17H,3-7,12H2,1-2H3,(H,18,19)/t13-/m0/s1

> <INCHIKEY>
LRPWOTTUPMGYOO-ZDUSSCGKSA-N

> <PUBMED_CITATION>
12586207; 19760665

$$$$