ChEBI


 27 29  0  0  1  0  0  0  0  0  1 V2000
   13.4306   -8.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8651   -9.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8720   -7.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099   -7.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   -8.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -8.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375  -10.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306   -7.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   -6.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -8.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6375   -9.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754  -10.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823  -10.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030   -7.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0513   -6.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444  -10.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -9.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -9.5069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8686   -9.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134  -10.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -9.5069    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   -9.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203   -8.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203  -10.2586    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  1  0  0  0  0
 10 16  2  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  1  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:17808

> <NAME>
IDP

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43252; CHEBI:5848; CHEBI:13371; CHEBI:19270

> <SYNONYM>
INOSINE-5'-DIPHOSPHATE; Inosine diphosphate; Inosine 5'-pyrophosphate; Inosine 5'-diphosphate; IDP; 2'-inosine-5'-diphosphate

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

> <FORMULA>
C10H14N4O11P2

> <MASS>
428.18604

> <MONOISOTOPIC_MASS>
428.01343

> <CHARGE>
0

> <SMILES>
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O

> <INCHI>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHIKEY>
JPXZQMKKFWMMGK-KQYNXXCUSA-N

> <CAS_REGISTRY_NUMBER>
86-04-4

> <REAXYS_REGISTRY_NUMBER>
634026

> <CHEMIDPLUS>
86-04-4

> <ECMDB_ACCESSION>
ECMDB03335

> <KEGG_COMPOUND_ACCESSION>
C00104

> <METACYC_ACCESSION>
IDP

> <PDBECHEM_ACCESSION>
IDP

> <YMDB_ACCESSION>
YMDB00910

> <PUBMED_CITATION>
14389294; 16668340; 19561621; 22673202

$$$$