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Showing metabocard for ADP (HMDB0001341)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-01-20 23:33:48 UTC
HMDB IDHMDB0001341
Secondary Accession Numbers
  • HMDB01341
Metabolite Identification
Common NameADP
DescriptionAdenosine diphosphate (ADP), also known as adenosine pyrophosphate (APP), is an important organic compound in metabolism and is essential to the flow of energy in living cells. ADP consists of three important structural components: a sugar backbone attached to adenine and two phosphate groups bonded to the 5 carbon atom of ribose. The diphosphate group of ADP is attached to the 5’ carbon of the sugar backbone, while the adenine attaches to the 1’ carbon. ADP belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. It is an ester of pyrophosphoric acid with the nucleotide adenine. Adenosine diphosphate is a nucleotide. ADP exists in all living species, ranging from bacteria to humans. In humans, ADP is involved in d4-gdi signaling pathway. ADP is the product of ATP dephosphorylation by ATPases. ADP is converted back to ATP by ATP synthases. ADP consists of the pyrophosphate group, the pentose sugar ribose, and the nucleobase adenine.
Structure
Data?1600194399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001341 (ADP)


  Mrv1652308122017232D          

 27 29  0  0  0  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.167810000.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9129 9999.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4650 9998.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2719 9998.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5269 9999.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.974810000.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2805 9999.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194410000.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.387410000.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.615710000.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9949 9999.5010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 24 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 26  1  0  0  0  0
 27 23  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001341 (ADP)

HMDB0001341
     RDKit          3D
ADP
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6045   -2.0955   -2.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -1.7052   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -2.3484    0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.9436    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.9019    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.2159   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.6368   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.2036   -2.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.0859   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.8398   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.5447    0.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2175    1.4692   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.7928    0.8896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7706    0.7869    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.7604   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -0.3670   -0.0484 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4699   -1.3635    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4625    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -1.2103   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.8749   -1.6140 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0278   -2.3997   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -3.1548   -2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -0.6749   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.6953    2.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6193    2.9556    2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.9242    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4674    1.1428    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.9472   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -2.5279   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.5092    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.8799   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    2.6150    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.7893    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    1.0993    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.2115    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    1.3727   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -3.1557   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -0.0817   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1718    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    3.6005    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -0.1466    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.2799    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  6
 14 34  1  0
 14 35  1  0
 18 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  1
 25 40  1  0
 26 41  1  6
 27 42  1  0
M  END
Download

3D SDF for HMDB0001341 (ADP)


  Mrv1652308122017232D          

 27 29  0  0  0  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.167810000.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9129 9999.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4650 9998.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2719 9998.7935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5269 9999.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.974810000.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2805 9999.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.194410000.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.387410000.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.615710000.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9949 9999.5010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 24 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 26  1  0  0  0  0
 27 23  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001341

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23829042406093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-4.711847208485645

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1362480842882006

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.768740258002925

> <JCHEM_PKA_STRONGEST_BASIC>
3.998359170782524

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001341 (ADP)

HMDB0001341
     RDKit          3D
ADP
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6045   -2.0955   -2.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   -1.7052   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -2.3484    0.0572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620   -1.9436    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.9019    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.2159   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -0.6368   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6530    0.2036   -2.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    1.0859   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.8398   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.5447    0.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2175    1.4692   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.7928    0.8896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7706    0.7869    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.7604   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -0.3670   -0.0484 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4699   -1.3635    1.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.4625    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -1.2103   -1.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.8749   -1.6140 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0278   -2.3997   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203   -3.1548   -2.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -0.6749   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    1.6953    2.1888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6193    2.9556    2.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.9242    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4674    1.1428    2.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.9472   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1474   -2.5279   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -2.5092    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.8799   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    2.6150    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    2.7893    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    1.0993    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -0.2115    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    1.3727   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -3.1557   -3.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -0.0817   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.1718    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    3.6005    2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -0.1466    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.2799    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  6
 14 34  1  0
 14 35  1  0
 18 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  1
 25 40  1  0
 26 41  1  6
 27 42  1  0
M  END
Download

PDB for HMDB0001341 (ADP)

HEADER    PROTEIN                                 12-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-AUG-20         0                                  
HETATM    1  O   UNK     0    8664.3348663.039   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8667.6758663.024   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8668.6228666.498   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.9548665.726   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8671.2868666.498   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8672.6388665.752   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8670.5208667.832   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8672.0608667.832   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0    8673.9708666.521   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0    8673.2008667.855   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8675.3028665.752   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8674.7408667.855   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.0358666.648   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8665.2658664.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.8058664.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.2818665.743   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8659.5138666.704   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8659.0378665.239   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0    8660.0688664.094   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8661.5748664.415   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8662.0508665.879   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8661.0208667.024   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0    8663.4578666.505   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0    8663.2968668.037   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0    8661.7908668.357   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0    8658.4838667.848   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8664.7908665.735   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4   16                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   16   27                                                       
CONECT   14   15    1   27                                                  
CONECT   15   14   16    2                                                  
CONECT   16   15   13    3                                                  
CONECT   17   22   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   20   18                                                       
CONECT   20   19   21                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21   17   25                                                  
CONECT   23   24   21   27                                                  
CONECT   24   25   23                                                       
CONECT   25   24   22                                                       
CONECT   26   17                                                            
CONECT   27   23   14   13                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
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3D PDB for HMDB0001341 (ADP)

COMPND    HMDB0001341
HETATM    1  N1  UNL     1      -5.605  -2.096  -2.237  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.835  -1.705  -1.122  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.914  -2.348   0.057  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.162  -1.944   1.097  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.316  -0.902   1.007  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.187  -0.216  -0.137  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.965  -0.637  -1.208  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.653   0.204  -2.221  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.729   1.086  -1.769  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.434   0.840  -0.495  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.514   1.545   0.329  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.217   1.469  -0.132  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.638   1.793   0.890  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.771   0.787   0.997  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.501   0.760  -0.200  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.752  -0.367  -0.048  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.470  -1.363   1.052  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.194   0.463   0.310  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.973  -1.210  -1.483  1.00  0.00           O  
HETATM   20  P2  UNL     1       5.507  -1.875  -1.614  1.00  0.00           P  
HETATM   21  O6  UNL     1       6.028  -2.400  -0.303  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.420  -3.155  -2.731  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.544  -0.675  -2.246  1.00  0.00           O  
HETATM   24  C9  UNL     1      -0.145   1.695   2.189  1.00  0.00           C  
HETATM   25  O9  UNL     1      -0.619   2.956   2.578  1.00  0.00           O  
HETATM   26  C10 UNL     1      -1.382   0.924   1.706  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.467   1.143   2.512  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.624  -1.947  -2.232  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.147  -2.528  -3.054  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.274  -2.509   2.027  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.298   1.880  -2.379  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.755   2.615   0.476  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.112   2.789   0.775  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.489   1.099   1.782  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.387  -0.212   1.274  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.199   1.373  -0.070  1.00  0.00           H  
HETATM   37  H10 UNL     1       6.269  -3.156  -3.269  1.00  0.00           H  
HETATM   38  H11 UNL     1       6.882  -0.082  -1.509  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.387   1.172   2.980  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.098   3.601   2.748  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.127  -0.147   1.555  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.252   1.280   3.462  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   24   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   37
CONECT   23   38
CONECT   24   25   26   39
CONECT   25   40
CONECT   26   27   41
CONECT   27   42
END
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SMILES for HMDB0001341 (ADP)

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
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INCHI for HMDB0001341 (ADP)

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5'-Adenylphosphoric acidChEBI
Adenosine 5'-diphosphateChEBI
ADENOSINE-5'-diphosphATEChEBI
H3ADPChEBI
5'-AdenylphosphateGenerator
Adenosine 5'-diphosphoric acidGenerator
ADENOSINE-5'-diphosphoric acidGenerator
AdenosindiphosphorsaeureHMDB
Adenosine 5'-pyrophosphateHMDB
Adenosine diphosphateHMDB
Adenosine pyrophosphateHMDB
Adenosine-5-diphosphateHMDB
Adenosine-diphosphateHMDB
5'-Pyrophosphate, adenosineHMDB
Adenosine 5' pyrophosphateHMDB
Diphosphate, adenosineHMDB
Magnesium ADPHMDB
MgADPHMDB
Pyrophosphate, adenosineHMDB
ADP, MagnesiumHMDB
Adenosine diphosphoric acidHMDB
ADPMeSH
Chemical FormulaC10H15N5O10P2
Average Molecular Weight427.2011
Monoisotopic Molecular Weight427.029414749
IUPAC Name[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Nameadenosine-diphosphate
CAS Registry Number58-64-0
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI KeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside diphosphates
Alternative Parents
Substituents
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Monoalkyl phosphate
  • Aminopyrimidine
  • Alkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Pyrimidine
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Secondary alcohol
  • 1,2-diol
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process