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Showing metabocard for NADP (HMDB0000217)

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enzymes (207) Show 207 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:57:20 UTC
HMDB IDHMDB0000217
Secondary Accession Numbers
  • HMDB00217
Metabolite Identification
Common NameNADP
DescriptionNicotinamide adenine dinucleotide phosphate (NADP) is a coenzyme composed of ribosylnicotinamide 5'-phosphate (NMN) coupled with a pyrophosphate linkage to 5'-phosphate adenosine 2',5'-bisphosphate. NADP serves as an electron carrier in a number of reactions, being alternately oxidized (NADP+) and reduced (NADPH). NADP is formed through the addition of a phosphate group to the 2' position of the adenosyl nucleotide through an ester linkage (Dorland, 27th ed). This extra phosphate is added by the enzyme NAD+ kinase and removed via NADP+ phosphatase. NADP is also known as TPN (triphosphopyridine nucleotide) and it is an important cofactor used in anabolic reactions in all forms of cellular life. Examples include the Calvin cycle, cholesterol synthesis, fatty acid elongation, and nucleic acid synthesis (Wikipedia ).
Structure
Data?1582752117
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000217 (NADP)


  Mrv1652309032023572D          

 48 52  0  0  0  0            999 V2000
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 24 47  1  1  0  0  0
M  CHG  2  15  -1  30   1
M  END
Download

3D MOL for HMDB0000217 (NADP)

HMDB0000217
     RDKit          3D
NADP
 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.2455   -1.7030   -2.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2839   -2.2860   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9879   -3.5100   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6727   -1.5682   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9324   -1.9821    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -1.3622    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -0.3311    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.0943   -0.1464 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3119    1.2052   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9590    1.1534   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    1.5806    0.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3343    1.6179    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6969    2.3615    1.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3031    3.7696    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0986   -1.3008   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6205   -0.2469   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
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  8 48  2  0
 48  4  1  0
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  1 49  1  0
  1 50  1  0
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  9 54  1  6
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 41 69  1  0
 42 70  1  1
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 44 72  1  1
 45 73  1  0
 46 74  1  1
 47 75  1  0
 48 76  1  0
M  CHG  2   8   1  16  -1
M  END
Download

3D SDF for HMDB0000217 (NADP)


  Mrv1652309032023572D          

 48 52  0  0  0  0            999 V2000
 9997.3578 9998.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8653 9999.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5818 9999.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2961 9999.9046    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.0167 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7302 9999.9168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.4459 9999.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1573 9999.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6358 9998.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4258 9998.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9999.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.7873 9999.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10007.0717 9998.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.317810000.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.142710000.6318    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9998.882710000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.707610000.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5378 9999.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8704 9999.5142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.1253 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.9503 9998.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.2052 9999.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.4809 9999.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0684 9998.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.8934 9998.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1483 9999.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.351610000.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.637110001.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.922610000.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9225 9999.9170    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10005.6370 9999.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3516 9999.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.033010000.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.6975 9999.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1825 9998.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.0029 9998.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.853510000.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.1231 9999.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.123110000.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.338610001.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7905 9999.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7195 9997.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8990 9997.2936    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8141 9996.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5614 9998.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1466 9996.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
 26  2  1  6  0  0  0
 25  1  1  1  0  0  0
 19  8  1  1  0  0  0
 21 10  1  6  0  0  0
 20  9  1  6  0  0  0
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 33 39  1  0  0  0  0
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 38 42  1  0  0  0  0
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 37 40  1  0  0  0  0
 43 40  1  6  0  0  0
 43 24  1  0  0  0  0
 23 43  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 30  1  1  0  0  0
  6 15  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 24 47  1  1  0  0  0
M  CHG  2  15  -1  30   1
M  END
> <DATABASE_ID>
HMDB0000217

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-N

> <FORMULA>
C21H28N7O17P3

> <MOLECULAR_WEIGHT>
743.405

> <EXACT_MASS>
743.075452041

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.46247757400349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-10.400339179050357

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.880605793929706

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6557887325664353

> <JCHEM_PKA_STRONGEST_BASIC>
4.002014556353763

> <JCHEM_POLAR_SURFACE_AREA>
367.61999999999995

> <JCHEM_REFRACTIVITY>
151.74810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000217 (NADP)

HMDB0000217
     RDKit          3D
NADP
 76 80  0  0  0  0  0  0  0  0999 V2000
  -10.2455   -1.7030   -2.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2839   -2.2860   -2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9879   -3.5100   -2.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6727   -1.5682   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9324   -1.9821    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -1.3622    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033   -0.3311    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.0943   -0.1464 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.3119    1.2052   -0.4753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9590    1.1534   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    1.5806    0.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8198    0.4759    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.7739    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.4033   -0.0450 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.6913   -1.6542   -0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.3346   -1.6820 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2583   -0.6934    0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.8708   -1.5508 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0688    0.2721   -2.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -2.2918   -2.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -1.0584   -1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -1.1406   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.3057   -0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6770   -0.2776   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668   -0.3507   -0.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2631    0.8162    0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    1.6179    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547    2.7381    1.6913 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    2.6872    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2758    3.5863    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1233    4.7881    2.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    3.2366    1.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    2.0635    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    1.2326    0.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4328    1.4820    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -1.6697    0.5640 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0943   -2.6975   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593   -2.7574   -1.2090 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3683   -2.0171   -2.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9577   -4.3422   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8310   -2.0690   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -1.8137    1.0640 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2595   -3.1941    1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969    2.3615    1.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3031    3.7696    1.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    2.4745    0.3127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3848    3.5516   -0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7869   -0.5491   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0986   -1.3008   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0582   -1.6699   -3.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6756   -2.7774    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5029   -1.6853    2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645    0.1237    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5420    1.4944   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129    2.3779    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.4936    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    0.3318    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -2.9505   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.1599    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -2.0227    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -2.1681   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.4455   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    1.3564    1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7006    4.7797    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    5.6835    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786    1.9024    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653   -1.8047    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112   -4.3728   -2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464   -2.2579    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -1.3139    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -3.6639    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2057    2.1967    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    3.8393    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270    2.5067    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    4.3444   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205   -0.2469   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  0
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 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
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 23 24  1  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
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 30 32  1  0
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 34 35  2  0
 25 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
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 36 42  1  0
 42 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  8 48  2  0
 48  4  1  0
 46  9  1  0
 42 23  1  0
 35 26  1  0
 35 29  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  9 54  1  6
 11 55  1  6
 12 56  1  0
 12 57  1  0
 20 58  1  0
 22 59  1  0
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 23 61  1  6
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 27 63  1  0
 31 64  1  0
 31 65  1  0
 33 66  1  0
 36 67  1  1
 40 68  1  0
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  1
 45 73  1  0
 46 74  1  1
 47 75  1  0
 48 76  1  0
M  CHG  2   8   1  16  -1
M  END
Download

PDB for HMDB0000217 (NADP)

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  O   UNK     0    8661.7358663.015   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8662.6828666.489   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8664.0198665.717   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0    8665.3538666.489   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0    8666.6988665.743   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0    8668.0308666.511   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0    8669.3668665.743   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8670.6948666.511   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8671.5878663.042   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8674.9288663.057   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8679.8678665.766   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8681.2038666.535   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8679.8678664.227   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8667.2608667.846   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8668.8008667.846   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0    8664.5818667.823   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8666.1218667.823   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8673.2718666.665   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8672.0258665.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8672.5018664.295   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.0418664.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8674.5168665.760   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8660.0988666.639   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8659.3288664.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8660.8688664.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8661.3438665.734   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8678.5238668.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8677.1898668.822   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8675.8568668.052   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0    8675.8558666.512   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0    8677.1898665.742   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8678.5238666.512   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8653.6628667.173   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0    8653.0358665.767   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0    8653.9418664.521   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0    8655.4728664.681   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0    8656.0998666.088   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8655.1938667.334   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0    8652.7568668.419   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0    8657.5638666.564   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0    8657.5638668.104   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0    8656.0998668.580   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0    8658.8098665.659   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    8660.5438661.454   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0    8659.0118661.615   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0    8658.8538660.083   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8658.3818663.029   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8657.6078660.988   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    3   26                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16   17                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   14   15                                             
CONECT    7    6    8                                                       
CONECT    8    7   19                                                       
CONECT    9   20                                                            
CONECT   10   21                                                            
CONECT   11   12   13   32                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6                                                            
CONECT   15    6                                                            
CONECT   16    4                                                            
CONECT   17    4                                                            
CONECT   18   19   22                                                       
CONECT   19   20   18    8                                                  
CONECT   20   19   21    9                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   18   30                                                  
CONECT   23   26   43                                                       
CONECT   24   25   43   47                                                  
CONECT   25   24   26    1                                                  
CONECT   26   25   23    2                                                  
CONECT   27   28   32                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   22                                                  
CONECT   31   32   30                                                       
CONECT   32   31   27   11                                                  
CONECT   33   38   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   38   36   40                                                  
CONECT   38   37   33   42                                                  
CONECT   39   33                                                            
CONECT   40   41   37   43                                                  
CONECT   41   42   40                                                       
CONECT   42   41   38                                                       
CONECT   43   40   24   23                                                  
CONECT   44   45                                                            
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45   24                                                       
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
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3D PDB for HMDB0000217 (NADP)

COMPND    HMDB0000217
HETATM    1  N1  UNL     1     -10.246  -1.703  -2.915  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.284  -2.286  -2.053  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.988  -3.510  -2.296  1.00  0.00           O  
HETATM    4  C2  UNL     1      -8.673  -1.568  -0.977  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.932  -1.982   0.326  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.294  -1.362   1.380  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.403  -0.331   1.094  1.00  0.00           C  
HETATM    8  N2  UNL     1      -7.132   0.094  -0.146  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -6.312   1.205  -0.475  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.959   1.153  -0.413  1.00  0.00           O  
HETATM   11  C7  UNL     1      -4.664   1.581   0.961  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.820   0.476   1.479  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.510   0.774   0.930  1.00  0.00           O  
HETATM   14  P1  UNL     1      -1.899  -0.403  -0.045  1.00  0.00           P  
HETATM   15  O4  UNL     1      -2.691  -1.654  -0.168  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.078   0.335  -1.682  1.00  0.00           O1-
HETATM   17  O6  UNL     1      -0.258  -0.693   0.051  1.00  0.00           O  
HETATM   18  P2  UNL     1       0.314  -0.871  -1.551  1.00  0.00           P  
HETATM   19  O7  UNL     1      -0.069   0.272  -2.427  1.00  0.00           O  
HETATM   20  O8  UNL     1      -0.395  -2.292  -2.173  1.00  0.00           O  
HETATM   21  O9  UNL     1       2.003  -1.058  -1.564  1.00  0.00           O  
HETATM   22  C9  UNL     1       2.449  -1.141  -0.202  1.00  0.00           C  
HETATM   23  C10 UNL     1       3.905  -1.306  -0.193  1.00  0.00           C  
HETATM   24  O10 UNL     1       4.677  -0.278  -0.713  1.00  0.00           O  
HETATM   25  C11 UNL     1       5.967  -0.351  -0.145  1.00  0.00           C  
HETATM   26  N3  UNL     1       6.263   0.816   0.584  1.00  0.00           N  
HETATM   27  C12 UNL     1       5.334   1.618   1.201  1.00  0.00           C  
HETATM   28  N4  UNL     1       5.955   2.738   1.691  1.00  0.00           N  
HETATM   29  C13 UNL     1       7.233   2.687   1.391  1.00  0.00           C  
HETATM   30  C14 UNL     1       8.276   3.586   1.634  1.00  0.00           C  
HETATM   31  N5  UNL     1       8.123   4.788   2.367  1.00  0.00           N  
HETATM   32  N6  UNL     1       9.496   3.237   1.154  1.00  0.00           N  
HETATM   33  C15 UNL     1       9.693   2.064   0.469  1.00  0.00           C  
HETATM   34  N7  UNL     1       8.654   1.233   0.266  1.00  0.00           N  
HETATM   35  C16 UNL     1       7.433   1.482   0.696  1.00  0.00           C  
HETATM   36  C17 UNL     1       6.041  -1.670   0.564  1.00  0.00           C  
HETATM   37  O11 UNL     1       6.094  -2.697  -0.457  1.00  0.00           O  
HETATM   38  P3  UNL     1       7.559  -2.757  -1.209  1.00  0.00           P  
HETATM   39  O12 UNL     1       7.368  -2.017  -2.546  1.00  0.00           O  
HETATM   40  O13 UNL     1       7.958  -4.342  -1.656  1.00  0.00           O  
HETATM   41  O14 UNL     1       8.831  -2.069  -0.391  1.00  0.00           O  
HETATM   42  C18 UNL     1       4.584  -1.814   1.064  1.00  0.00           C  
HETATM   43  O15 UNL     1       4.260  -3.194   1.154  1.00  0.00           O  
HETATM   44  C19 UNL     1      -5.697   2.362   1.473  1.00  0.00           C  
HETATM   45  O16 UNL     1      -5.303   3.770   1.622  1.00  0.00           O  
HETATM   46  C20 UNL     1      -6.704   2.474   0.313  1.00  0.00           C  
HETATM   47  O17 UNL     1      -6.385   3.552  -0.505  1.00  0.00           O  
HETATM   48  C21 UNL     1      -7.787  -0.549  -1.171  1.00  0.00           C  
HETATM   49  H1  UNL     1     -11.099  -1.301  -2.510  1.00  0.00           H  
HETATM   50  H2  UNL     1     -10.058  -1.670  -3.909  1.00  0.00           H  
HETATM   51  H3  UNL     1      -9.676  -2.777   0.520  1.00  0.00           H  
HETATM   52  H4  UNL     1      -8.503  -1.685   2.418  1.00  0.00           H  
HETATM   53  H5  UNL     1      -6.865   0.124   1.914  1.00  0.00           H  
HETATM   54  H6  UNL     1      -6.542   1.494  -1.566  1.00  0.00           H  
HETATM   55  H7  UNL     1      -3.813   2.378   0.644  1.00  0.00           H  
HETATM   56  H8  UNL     1      -4.067  -0.494   0.979  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.750   0.332   2.540  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.282  -2.950  -1.419  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.112  -0.160   0.212  1.00  0.00           H  
HETATM   60  H12 UNL     1       1.977  -2.023   0.228  1.00  0.00           H  
HETATM   61  H13 UNL     1       4.095  -2.168  -0.973  1.00  0.00           H  
HETATM   62  H14 UNL     1       6.646  -0.446  -1.054  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.284   1.356   1.262  1.00  0.00           H  
HETATM   64  H16 UNL     1       7.701   4.780   3.310  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.435   5.684   1.978  1.00  0.00           H  
HETATM   66  H18 UNL     1      10.679   1.902   0.147  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.765  -1.805   1.293  1.00  0.00           H  
HETATM   68  H20 UNL     1       8.511  -4.373  -2.490  1.00  0.00           H  
HETATM   69  H21 UNL     1       8.746  -2.258   0.583  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.369  -1.314   1.973  1.00  0.00           H  
HETATM   71  H23 UNL     1       4.673  -3.664   0.375  1.00  0.00           H  
HETATM   72  H24 UNL     1      -6.206   2.197   2.435  1.00  0.00           H  
HETATM   73  H25 UNL     1      -4.685   3.839   2.384  1.00  0.00           H  
HETATM   74  H26 UNL     1      -7.727   2.507   0.600  1.00  0.00           H  
HETATM   75  H27 UNL     1      -6.090   4.344  -0.031  1.00  0.00           H  
HETATM   76  H28 UNL     1      -7.620  -0.247  -2.190  1.00  0.00           H  
CONECT    1    2   49   50
CONECT    2    3    3    4
CONECT    4    5    5   48
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8   53
CONECT    8    9   48   48
CONECT    9   10   46   54
CONECT   10   11
CONECT   11   12   44   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   58
CONECT   21   22
CONECT   22   23   59   60
CONECT   23   24   42   61
CONECT   24   25
CONECT   25   26   36   62
CONECT   26   27   35
CONECT   27   28   28   63
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   64   65
CONECT   32   33   33
CONECT   33   34   66
CONECT   34   35   35
CONECT   36   37   42   67
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
CONECT   44   45   46   72
CONECT   45   73
CONECT   46   47   74
CONECT   47   75
CONECT   48   76
END
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SMILES for HMDB0000217 (NADP)

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
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INCHI for HMDB0000217 (NADP)

InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Codehydrase IIChEBI
Codehydrogenase IIChEBI
Coenzyme IIChEBI
NAD phosphateChEBI
NADP nicotinamide-adenine-dinucleotide phosphATEChEBI
TPNChEBI
Triphosphopyridine nucleotideChEBI
NAD phosphoric acidGenerator
NADP nicotinamide-adenine-dinucleotide phosphoric acidGenerator
NADPHMeSH
Nicotinamide-adenine dinucleotide phosphateMeSH
Nucleotide, triphosphopyridineMeSH
Dinucleotide phosphate, nicotinamide-adenineMeSH
Nicotinamide adenine dinucleotide phosphateMeSH
Phosphate, nicotinamide-adenine dinucleotideMeSH
NADPChEBI, MeSH
Adenine-nicotinamide dinucleotide phosphateHMDB
NADP+HMDB
beta-NADPHMDB
beta-Nicotinamide adenine dinucleotide phosphateHMDB
beta-TPNHMDB
β-NADPHMDB
β-Nicotinamide adenine dinucleotide phosphateHMDB
β-TPNHMDB
Chemical FormulaC21H28N7O17P3
Average Molecular Weight743.405
Monoisotopic Molecular Weight743.075452041
IUPAC Name1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
Traditional Name1-[(2R,3R,4S,5R)-5-[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium
CAS Registry Number53-59-8
SMILES
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI KeyXJLXINKUBYWONI-NNYOXOHSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
Class(5'->5')-dinucleotides
Sub ClassNot Available
Direct Parent(5'->5')-dinucleotides
Alternative Parents
Substituents
  • (5'->5')-dinucleotide
  • Purine nucleotide sugar
  • Purine ribonucleoside 2',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Nicotinamide-nucleotide
  • Pyridine nucleotide
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Imidazopyrimidine
  • Nicotinamide
  • Purine
  • Aminopyrimidine
  • Monoalkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Pyrimidine
  • Alkyl phosphate
  • Phosphoric acid ester
  • Pyridinium
  • Pyridine
  • Imidolactam
  • Imidazole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Secondary alcohol
  • Carboximidic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidic acid
  • Primary amine
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organic zwitterion
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process