ChEBI


 31 33  0  0  1  0  0  0  0  0  1 V2000
   13.2647   -8.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   -8.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888   -9.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7026   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544   -7.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8957   -8.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1681   -9.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613  -10.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682   -7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026   -7.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -8.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5613   -9.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7992  -10.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0061  -10.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095   -6.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440   -7.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475   -9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3716  -10.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8406   -5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992   -9.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4888   -5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -9.4224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406   -5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1406   -5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4854   -4.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -9.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475  -10.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3475   -8.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923   -5.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   -6.1569    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
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
  5  9  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:15919

> <NAME>
N(6)-(1,2-dicarboxyethyl)-AMP

> <DEFINITION>
The N6-(1,2-dicarboxyethyl) derivative of adenosine 5'-monophosphate.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39869; CHEBI:12656; CHEBI:12657; CHEBI:21857; CHEBI:7405

> <SYNONYM>
N6-(1,2-dicarboxyethyl)-AMP; N6-(1,2-Dicarboxyethyl)-AMP; aspartyl adenylate; Adenylosuccinic acid; Adenylosuccinate

> <IUPAC_NAME>
N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid

> <FORMULA>
C14H18N5O11P

> <MASS>
463.29358

> <MONOISOTOPIC_MASS>
463.07404

> <CHARGE>
0

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC(O)=O)C(O)=O)ncnc12

> <INCHI>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1

> <INCHIKEY>
OFBHPPMPBOJXRT-DPXQIYNJSA-N

> <CAS_REGISTRY_NUMBER>
19046-78-7

> <REAXYS_REGISTRY_NUMBER>
71618

> <CHEMIDPLUS>
19046-78-7

> <DRUGBANK_ACCESSION>
DB04418

> <ECMDB_ACCESSION>
ECMDB01332

> <KEGG_COMPOUND_ACCESSION>
C03794

> <KNAPSACK_ACCESSION>
C00007229

> <PDBECHEM_ACCESSION>
2SA

> <YMDB_ACCESSION>
YMDB00871

> <PUBMED_CITATION>
23404497; 25036129

$$$$