Mrv0541 10251309492D          

 48 52  0  0  1  0            999 V2000
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   14.6125   -5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730   -6.1494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3430   -4.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6125   -4.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3270   -5.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -6.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0579   -6.8168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8279   -4.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3270   -3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0415   -5.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7883   -7.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.3270   -3.0474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209   -7.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279   -8.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   -7.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -7.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -7.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -7.5282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9167   -6.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -7.9407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0963   -6.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2877   -8.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8829   -8.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1203   -7.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2954   -7.5314    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  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 44  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 25 28  1  1  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 18 42  1  0  0  0  0
 42 37  1  0  0  0  0
 37 40  1  0  0  0  0
 42 38  2  0  0  0  0
 40 19  1  0  0  0  0
 40 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 47  1  0  0  0  0
 47 45  2  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  1  27   1
M  END
> <ID>
CHEBI:76072

> <NAME>
nicotinic acid-adenine dinucleotide phosphate

> <DEFINITION>
A nicotinic acid dinucleotide that is NADP+ in which the carboxamide group on the pyridine ring is replaced by a carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31906

> <SYNONYM>
nicotinic acid-adenine dinucleotide phosphate(1+); NAADP+; NAADP(1+); NAADP

> <IUPAC_NAME>
2'-O-phosphonoadenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}

> <FORMULA>
C21H28N6O18P3

> <MASS>
745.39770

> <MONOISOTOPIC_MASS>
745.06675

> <CHARGE>
1

> <SMILES>
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O

> <INCHI>
InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

> <INCHIKEY>
QOTXBMGJKFVZRD-HISDBWNOSA-O

> <CAS_REGISTRY_NUMBER>
5502-96-5

> <REAXYS_REGISTRY_NUMBER>
9981819

> <KEGG_COMPOUND_ACCESSION>
C13051

> <KNAPSACK_ACCESSION>
C00007537

> <METACYC_ACCESSION>
CPD-15009

> <PDBECHEM_ACCESSION>
DN4

> <PUBMED_CITATION>
11829748; 16690024; 21610076; 21664355; 21967541; 22117075; 22117077; 22260682; 22453949; 22534131; 22677461; 22822066; 22851169; 22988879; 22995315; 23177620; 23443655; 23467410; 23564460; 23634879; 23713141; 23763317

$$$$