Marvin  05130714272D          

 27 29  0  0  1  0            999 V2000
    2.8984    5.6343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4369    1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    2.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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
    1.4289    0.0000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.4289    0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <ID>
CHEBI:16761

> <NAME>
ADP

> <DEFINITION>
A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40553; CHEBI:13222; CHEBI:2342; CHEBI:22244

> <SYNONYM>
H3adp; ADP; ADENOSINE-5'-DIPHOSPHATE; Adenosine 5'-diphosphate; 5'-adenylphosphoric acid

> <IUPAC_NAME>
adenosine 5'-(trihydrogen diphosphate)

> <FORMULA>
C10H15N5O10P2

> <MASS>
427.20110

> <MONOISOTOPIC_MASS>
427.02942

> <CHARGE>
0

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
67722

> <CAS_REGISTRY_NUMBER>
20398-34-9

> <GMELIN_REGISTRY_NUMBER>
88452

> <REAXYS_REGISTRY_NUMBER>
67722

> <CHEMIDPLUS>
58-64-0

> <DRUGBANK_ACCESSION>
DB03431

> <KEGG_COMPOUND_ACCESSION>
C00008

> <KEGG_GLYCAN_ACCESSION>
G11113

> <KNAPSACK_ACCESSION>
C00019353

> <PDBECHEM_ACCESSION>
ADP

> <PUBMED_CITATION>
16295522

$$$$