Showing metabocard for Adenosine 5'-pentaphosphate (MMDBc0032099)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:15 UTC
Update Date2022-08-31 18:30:08 UTC
Metabolite IDMMDBc0032099
Metabolite Identification
Common NameAdenosine 5'-pentaphosphate
DescriptionAdenosine 5'-pentaphosphate is a substrate for: Diphosphoinositol polyphosphate phosphohydrolase 3-alpha, and Diphosphoinositol polyphosphate phosphohydrolase 3-beta.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240e582e8>


  Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518    3.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    3.4294    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7981    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  8  9  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240e582e8>

HMDB0059647
     RDKit          3D
Adenosine 5'-pentaphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.3535    2.2382   -1.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.0582   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    2.8019    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.5900    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.6307    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.8478   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    1.0652   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.1761   -1.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5658   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -0.1603   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.6349    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.0926    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.6395    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9852   -0.3777    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1511    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.9406    0.2766 P   0  0  2  0  0  5  0  0  0  0  0  0
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    4.0256   -0.4773   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.8578   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3205    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.8676    0.3342 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.9140    0.5530   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.5137    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3628    1.9727   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5645   -2.2861    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    0.0323   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.0903    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8884   -2.7186    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0242   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0141    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3334    3.0763   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    3.2166    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.3648   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.6014    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3057    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3700   -0.8079    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7253    0.8983    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8860   -2.0449   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.2782   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
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 13 14  1  0
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 31 32  1  0
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 13 36  1  0
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  7  2  1  0
 38 11  1  0
 10  6  1  0
  1 40  1  0
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  4 42  1  0
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 30 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  6
 37 55  1  0
 38 56  1  6
 39 57  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240e582e8>


  Mrv0541 02231216252D          

 39 41  0  0  1  0            999 V2000
   -8.0591    2.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3054    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5118    2.7394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9598    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    3.0169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4916    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6502    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0462    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0807    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    3.4294    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.8116    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.4294    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    2.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6792    1.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    2.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4349    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8843    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4655    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    1.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  7  6  1  6  0  0  0
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  8  9  1  0  0  0  0
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 20 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
  6 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032099

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WYJWVZZCMBUPSP-KQYNXXCUSA-N

> <FORMULA>
C10H18N5O19P5

> <MOLECULAR_WEIGHT>
667.1408

> <EXACT_MASS>
666.928405979

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61047511582346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-8.19848031989204

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.1737481125150913

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4165114763639113

> <JCHEM_PKA_STRONGEST_BASIC>
4.997281373508824

> <JCHEM_POLAR_SURFACE_AREA>
372.18999999999994

> <JCHEM_REFRACTIVITY>
117.56009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine-5'-pentaphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240e582e8>

HMDB0059647
     RDKit          3D
Adenosine 5'-pentaphosphate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -9.3535    2.2382   -1.8451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3773    2.0582   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3418    2.8019    0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961    2.5900    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.6307    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.8478   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108    1.0652   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1853    0.1761   -1.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5658   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -0.1603   -0.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5214   -0.6349    0.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.0926    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.6395    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9852   -0.3777    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -1.1511    0.8373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050   -0.9406    0.2766 P   0  0  2  0  0  5  0  0  0  0  0  0
    2.0740   -2.2982   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.2016    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0957   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.6650   -1.2328 P   0  0  1  0  0  5  0  0  0  0  0  0
    4.0256   -0.4773   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.8578   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    1.3205    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.8676    0.3342 P   0  0  2  0  0  5  0  0  0  0  0  0
    5.9140    0.5530   -1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -0.5137    1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    2.1043    0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.6574    0.7384 P   0  0  2  0  0  5  0  0  0  0  0  0
    8.8673    2.4790    1.6354 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3628    1.9727   -0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    0.0424    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -0.7643    0.1133 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6156   -0.9602   -1.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -2.2861    0.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097    0.0323   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -2.0903    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8884   -2.7186    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -2.0242   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9293   -3.0141    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0827    1.5243   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334    3.0763   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3929    3.2166    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643   -1.3648   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.6014    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3057    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.7870   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    0.6797    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.8079    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    2.6880   -2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -1.2942    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    1.3427   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287   -2.8093    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7253    0.8983    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.6443   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -2.8183    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.0449   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -3.2782   -0.4747 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
 16 15  1  1
 16 17  2  0
 16 18  1  0
 16 19  1  0
 20 19  1  1
 20 21  2  0
 20 22  1  0
 20 23  1  0
 24 23  1  6
 24 25  2  0
 24 26  1  0
 24 27  1  0
 28 27  1  6
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 13 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  7  2  1  0
 38 11  1  0
 10  6  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  1
 13 45  1  1
 14 46  1  0
 14 47  1  0
 18 48  1  0
 22 49  1  0
 26 50  1  0
 30 51  1  0
 34 52  1  0
 35 53  1  0
 36 54  1  6
 37 55  1  0
 38 56  1  6
 39 57  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240e582e8>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0     -15.044   4.478   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -13.637   3.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.391   4.756   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -12.230   6.288   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -10.724   6.608   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.954   5.274   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.422   5.114   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.392   6.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.985   5.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.651   6.402   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.317   5.632   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      -1.984   6.402   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      -1.214   5.068   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.754   7.735   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.650   7.172   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0       0.684   6.402   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -0.086   5.068   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.454   7.735   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.017   5.632   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       3.351   6.402   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       4.121   5.068   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.581   7.735   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.685   7.172   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       6.018   6.402   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       5.248   5.068   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.788   7.735   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.352   5.632   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0       8.686   6.402   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      10.020   7.172   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.456   5.068   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.916   7.735   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.146   4.100   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.001   3.070   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.652   3.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.278   2.373   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.984   4.130   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -10.823   2.598   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -12.069   1.693   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0     -13.476   2.320   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7   35                                                  
CONECT   35   34                                                            
CONECT   36    6    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END
Download

3D PDB for #<Metabolite:0x00007f1240e582e8>

COMPND    HMDB0059647
HETATM    1  N1  UNL     1      -9.354   2.238  -1.845  1.00  0.00           N  
HETATM    2  C1  UNL     1      -8.377   2.058  -0.835  1.00  0.00           C  
HETATM    3  N2  UNL     1      -8.342   2.802   0.282  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.396   2.590   1.206  1.00  0.00           C  
HETATM    5  N3  UNL     1      -6.468   1.631   1.032  1.00  0.00           N  
HETATM    6  C3  UNL     1      -6.448   0.848  -0.069  1.00  0.00           C  
HETATM    7  C4  UNL     1      -7.411   1.065  -1.007  1.00  0.00           C  
HETATM    8  N4  UNL     1      -7.185   0.176  -1.994  1.00  0.00           N  
HETATM    9  C5  UNL     1      -6.097  -0.566  -1.646  1.00  0.00           C  
HETATM   10  N5  UNL     1      -5.631  -0.160  -0.457  1.00  0.00           N  
HETATM   11  C6  UNL     1      -4.521  -0.635   0.302  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.349   0.093   0.063  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.358  -0.640   0.708  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.985  -0.378   0.129  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.073  -1.151   0.837  1.00  0.00           O  
HETATM   16  P1  UNL     1       1.505  -0.941   0.277  1.00  0.00           P  
HETATM   17  O3  UNL     1       2.074  -2.298  -0.062  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.387  -0.202   1.540  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.575   0.096  -1.050  1.00  0.00           O  
HETATM   20  P2  UNL     1       3.154   0.665  -1.233  1.00  0.00           P  
HETATM   21  O6  UNL     1       4.026  -0.477  -1.734  1.00  0.00           O  
HETATM   22  O7  UNL     1       3.135   1.858  -2.434  1.00  0.00           O  
HETATM   23  O8  UNL     1       3.764   1.321   0.195  1.00  0.00           O  
HETATM   24  P3  UNL     1       5.379   0.868   0.334  1.00  0.00           P  
HETATM   25  O9  UNL     1       5.914   0.553  -1.049  1.00  0.00           O  
HETATM   26  O10 UNL     1       5.462  -0.514   1.297  1.00  0.00           O  
HETATM   27  O11 UNL     1       6.338   2.104   0.967  1.00  0.00           O  
HETATM   28  P4  UNL     1       7.967   1.657   0.738  1.00  0.00           P  
HETATM   29  O12 UNL     1       8.867   2.479   1.635  1.00  0.00           O  
HETATM   30  O13 UNL     1       8.363   1.973  -0.866  1.00  0.00           O  
HETATM   31  O14 UNL     1       8.188   0.042   1.143  1.00  0.00           O  
HETATM   32  P5  UNL     1       9.228  -0.764   0.113  1.00  0.00           P  
HETATM   33  O15 UNL     1       8.616  -0.960  -1.262  1.00  0.00           O  
HETATM   34  O16 UNL     1       9.565  -2.286   0.792  1.00  0.00           O  
HETATM   35  O17 UNL     1      10.710   0.032  -0.064  1.00  0.00           O  
HETATM   36  C9  UNL     1      -2.711  -2.090   0.561  1.00  0.00           C  
HETATM   37  O18 UNL     1      -2.888  -2.719   1.803  1.00  0.00           O  
HETATM   38  C10 UNL     1      -4.078  -2.024  -0.107  1.00  0.00           C  
HETATM   39  O19 UNL     1      -4.929  -3.014   0.325  1.00  0.00           O  
HETATM   40  H1  UNL     1     -10.083   1.524  -1.978  1.00  0.00           H  
HETATM   41  H2  UNL     1      -9.333   3.076  -2.441  1.00  0.00           H  
HETATM   42  H3  UNL     1      -7.393   3.217   2.112  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.664  -1.365  -2.234  1.00  0.00           H  
HETATM   44  H5  UNL     1      -4.684  -0.601   1.398  1.00  0.00           H  
HETATM   45  H6  UNL     1      -2.365  -0.306   1.773  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.001  -0.787  -0.920  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.731   0.680   0.076  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.370  -0.808   2.322  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.812   2.688  -2.035  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.191  -1.294   0.773  1.00  0.00           H  
HETATM   51  H12 UNL     1       9.021   1.343  -1.234  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.729  -2.809   0.714  1.00  0.00           H  
HETATM   53  H14 UNL     1      10.725   0.898   0.397  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.990  -2.644  -0.084  1.00  0.00           H  
HETATM   55  H16 UNL     1      -3.846  -2.818   2.023  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.886  -2.045  -1.197  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.486  -3.278  -0.475  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   42
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   43
CONECT   10   11
CONECT   11   12   38   44
CONECT   12   13
CONECT   13   14   36   45
CONECT   14   15   46   47
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   48
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   49
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   50
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   51
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   52
CONECT   35   53
CONECT   36   37   38   54
CONECT   37   55
CONECT   38   39   56
CONECT   39   57
END
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SMILES for #<Metabolite:0x00007f1240e582e8>

NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
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INCHI for #<Metabolite:0x00007f1240e582e8>

InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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Synonyms
ValueSource
5'-O-[(S)-Hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosineChEBI
5'-O-[Hydroxy({hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}oxy)phosphoryl]adenosineChEBI
ADENOSINE-5'-pentaphosphATEChEBI
PppppaChEBI
ADENOSINE-5'-pentaphosphoric acidGenerator
Adenosine 5'-pentaphosphoric acidGenerator
Adenosine 5'-(hexahydrogen pentaphosphoric acid)HMDB
Adenosine 5'-pentaphosphateChEBI
Molecular FormulaC10H18N5O19P5
Average Mass667.1408
Monoisotopic Mass666.928405979
IUPAC Name[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Nameadenosine-5'-pentaphosphate
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
InChI Identifier
InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI KeyWYJWVZZCMBUPSP-KQYNXXCUSA-N