Marvin  08061215012D          

 26 28  0  0  0  0            999 V2000
    0.3148    0.0664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3148    0.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4699    1.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548    0.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -0.1885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9822    1.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.9310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    3.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    3.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    4.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.1447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -2.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4896   -3.3269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5514   -4.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -3.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  3  8  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 26  1  1  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
M  CHG  1  23  -1
M  END
> <ID>
CHEBI:67009

> <NAME>
S-adenosyl-L-homocysteinate

> <DEFINITION>
A L-?-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine.

> <STAR>
3

> <IUPAC_NAME>
5'-S-[(3S)-3-amino-3-carboxylatopropyl]-5'-thioadenosine

> <FORMULA>
C14H19N6O5S

> <MASS>
383.40300

> <MONOISOTOPIC_MASS>
383.11431

> <CHARGE>
-1

> <SMILES>
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O

> <INCHI>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p-1/t6-,7+,9+,10+,13+/m0/s1

> <INCHIKEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-M

$$$$