ChEBI


 27 29  0  0  1  0  0  0  0  0  1 V2000
   10.2054   -6.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847   -6.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709   -7.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6467   -5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4847   -5.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -6.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9605   -7.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -8.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2088   -5.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -5.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778   -6.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3571   -7.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847   -8.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778   -8.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778   -5.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261   -4.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1433   -8.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950   -6.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -6.4948    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -6.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -5.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364   -7.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -6.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2399   -5.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -6.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364   -7.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:17709

> <NAME>
5'-adenylyl sulfate

> <DEFINITION>
An adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40562; CHEBI:12059; CHEBI:2486; CHEBI:13741; CHEBI:13743; CHEBI:22247

> <SYNONYM>
APS; Adenylylsulfate; ADENOSINE-5'-PHOSPHOSULFATE; adenosine phosphosulfate; Adenosine 5'-phosphosulfate; 5'-Adenylyl sulfate

> <IUPAC_NAME>
5'-adenylyl hydrogen sulfate

> <FORMULA>
C10H14N5O10PS

> <MASS>
427.28562

> <MONOISOTOPIC_MASS>
427.01990

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
IRLPACMLTUPBCL-KQYNXXCUSA-N

> <CAS_REGISTRY_NUMBER>
485-84-7

> <CHEMIDPLUS>
485-84-7

> <DRUGBANK_ACCESSION>
DB03708

> <KEGG_COMPOUND_ACCESSION>
C00224

> <KNAPSACK_ACCESSION>
C00007445

> <PDBECHEM_ACCESSION>
ADX

$$$$