Marvin  07031316032D          

 23 25  0  0  1  0            999 V2000
   15.6537   -4.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6537   -5.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392   -5.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9391   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6536   -7.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3681   -6.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3681   -5.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1527   -5.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6377   -6.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1527   -6.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4077   -7.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9227   -8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4076   -9.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1526   -9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7047  -10.4632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922   -8.8104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8597   -9.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1923   -7.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8597   -7.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4477  -11.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0019  -11.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6421  -11.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7460  -12.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:74517

> <NAME>
propionyl adenylate

> <DEFINITION>
A member of the class of  adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group.

> <STAR>
3

> <IUPAC_NAME>
5'-O-propanoyladenosine

> <FORMULA>
C13H17N5O5

> <MASS>
323.30460

> <MONOISOTOPIC_MASS>
323.12297

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H17N5O5/c1-2-7(19)22-3-6-9(20)10(21)13(23-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H2,14,15,16)/t6-,9-,10-,13-/m1/s1

> <INCHIKEY>
HHBDDEZLXDKDHK-ZRFIDHNTSA-N

> <REAXYS_REGISTRY_NUMBER>
55627

$$$$