Showing metabocard for Diadenosine triphosphate (MMDBc0030368)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:32 UTC
Update Date2024-04-30 19:46:02 UTC
Metabolite IDMMDBc0030368
Metabolite Identification
Common NameDiadenosine triphosphate
DescriptionDiadenosine triphosphate (AP3A) is a species of diadenosine polyphosphate (ApnA), consisting of two adenosines joined by a chain of phosphates. (inferred from compound structure) In E. coli, AP3A can be produced from ATP and ADP in a reaction catalyzed by AP3A synthetase, which is encoded by the gene lysU. (EcoCyc). These dinucleotides have been proposed to act as modulators of the heat-shock response and stress response.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91d6d003f8>


  Mrv0541 02231218572D          

 49 54  0  0  1  0            999 V2000
   20.2366  -10.2198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751  -10.4785    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 41 45  1  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f91d6d003f8>

HMDB0001155
     RDKit          3D
Diadenosine triphosphate
 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x00007f91d6d003f8>


  Mrv0541 02231218572D          

 49 54  0  0  1  0            999 V2000
   20.2366  -10.2198    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751  -10.4785    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0805  -11.0598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0102   -7.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   -8.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0304   -6.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8428   -8.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282   -6.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -7.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9010  -10.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2762   -7.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7233   -4.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9413   -7.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7678   -5.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4338   -5.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7678   -3.8684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -5.1369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5302   -3.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9588   -5.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3159   -7.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2297   -7.8735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7282   -7.1205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3958   -7.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5623   -6.7175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4227   -8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0608   -7.6053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1408   -8.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0872   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6257   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9428   -5.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0213   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6370   -5.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5302   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1963   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9428   -3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7838   -5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1802   -4.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0213   -5.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 30  6  1  1  0  0  0
 31  7  1  1  0  0  0
 32  8  1  6  0  0  0
 33  9  1  6  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 34 20  1  6  0  0  0
 20 40  1  0  0  0  0
 20 42  1  0  0  0  0
 36 21  1  1  0  0  0
 21 41  1  0  0  0  0
 21 43  1  0  0  0  0
 22 42  2  0  0  0  0
 22 44  1  0  0  0  0
 23 43  2  0  0  0  0
 23 45  1  0  0  0  0
 24 40  2  0  0  0  0
 24 48  1  0  0  0  0
 25 41  2  0  0  0  0
 25 49  1  0  0  0  0
 26 46  1  0  0  0  0
 26 48  2  0  0  0  0
 27 47  1  0  0  0  0
 27 49  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  6  0  0  0
 37 39  1  1  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030368

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+

> <INCHI_KEY>
QCICUPZZLIQAPA-WGIMJHEJSA-N

> <FORMULA>
C20H27N10O16P3

> <MOLECULAR_WEIGHT>
756.4071

> <EXACT_MASS>
756.081934402

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
62.1040745778475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-9.071529283792099

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.217888694784232

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9086468318712404

> <JCHEM_PKA_STRONGEST_BASIC>
5.294386571536737

> <JCHEM_POLAR_SURFACE_AREA>
387.4399999999998

> <JCHEM_REFRACTIVITY>
155.2309

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f91d6d003f8>

HMDB0001155
     RDKit          3D
Diadenosine triphosphate
 76 81  0  0  0  0  0  0  0  0999 V2000
   -9.9012   -4.0525    0.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9066   -2.7113    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9327   -2.3399   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9742   -1.0773   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275   -0.1797   -0.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0169   -0.5245    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332   -1.8043    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8268   -1.8529    1.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456   -0.6416    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9575    0.2022    0.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    1.6083    0.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4386    1.9320    0.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059    1.8850   -0.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2849    1.1059    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    1.7475    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.9083    1.9410 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2605    1.8461    2.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.0018    3.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.1185    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.5319   -0.0874 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9812    0.7877   -1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.9808    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -0.6155   -0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.3467    1.0017 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.8328   -1.4186    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.1465    1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.3797    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.9148    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.8940   -0.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1031    0.2847    0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    0.1669   -0.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1618   -0.8010   -0.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -2.0615    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -2.6292    0.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0944   -1.7262    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4606   -1.7745    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397   -2.9696    1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850   -0.6728    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843    0.4486   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    0.5034   -0.3139 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808   -0.5821   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -0.2713   -2.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0663    0.5589   -3.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -0.0617   -1.8396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5935    0.5127   -2.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586    1.2950   -1.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6621    1.8096   -2.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6109    1.7359   -1.1185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7475    3.0633   -1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7896   -4.4527    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0499   -4.6490    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8187   -0.8223   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301   -0.3629    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4799    2.2406    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    2.9078   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773    0.0459    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.1767   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.4763    4.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    2.6924   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    1.1318    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.4670   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103    1.4619    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.8843   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    1.1654   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -2.5031    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5074   -3.6545    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -3.1695    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1737    1.3211   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -1.3291   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    1.3101   -2.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360   -1.0383   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.4031   -2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    0.1981   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    1.1715   -3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3106    1.0675   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3372    3.6048   -0.7632 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
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 13 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  7  2  1  0
 48 11  1  0
 10  6  1  0
 44 29  1  0
 41 32  1  0
 41 35  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  9 53  1  0
 11 54  1  1
 13 55  1  6
 14 56  1  0
 14 57  1  0
 18 58  1  0
 22 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  6
 31 64  1  6
 33 65  1  0
 37 66  1  0
 37 67  1  0
 39 68  1  0
 42 69  1  6
 43 70  1  0
 44 71  1  1
 45 72  1  0
 46 73  1  6
 47 74  1  0
 48 75  1  6
 49 76  1  0
M  END
Download

PDB for #<Metabolite:0x00007f91d6d003f8>

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  P   UNK     0      37.775 -19.077   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      33.180 -19.560   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      35.617 -20.645   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      37.352 -13.684   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.456 -15.661   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.123 -12.396   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      40.773 -15.728   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.226 -11.752   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      33.937 -13.721   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.401 -17.670   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      32.275 -18.314   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      37.149 -20.484   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      34.085 -20.806   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.182 -19.703   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      31.934 -20.465   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.368 -18.451   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.861 -18.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      35.456 -19.113   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      35.778 -22.176   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      38.063 -11.033   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      28.516 -13.721   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      36.817  -8.875   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      26.024 -13.721   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      40.633  -9.888   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      28.810 -10.922   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      40.633  -7.221   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      26.500  -9.589   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      38.323  -5.887   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      24.190 -10.922   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      39.790 -13.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.629 -14.697   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.226 -13.292   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.472 -14.197   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.383 -12.539   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.122 -15.017   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.980 -14.197   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.996 -15.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.496 -16.424   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.901 -16.907   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.093  -9.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.040 -12.256   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.656 -10.407   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.270 -14.626   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.323  -8.555   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.500 -12.256   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      39.093  -7.221   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.730 -10.922   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.403  -8.555   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.040  -9.589   0.000  0.00  0.00           C+0
CONECT    1   10   12   14   16                                             
CONECT    2   11   13   15   17                                             
CONECT    3   12   13   18   19                                             
CONECT    4   34   35                                                       
CONECT    5   36   37                                                       
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   33                                                            
CONECT   10    1   38                                                       
CONECT   11    2   39                                                       
CONECT   12    1    3                                                       
CONECT   13    2    3                                                       
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20   34   40   42                                                  
CONECT   21   36   41   43                                                  
CONECT   22   42   44                                                       
CONECT   23   43   45                                                       
CONECT   24   40   48                                                       
CONECT   25   41   49                                                       
CONECT   26   46   48                                                       
CONECT   27   47   49                                                       
CONECT   28   46                                                            
CONECT   29   47                                                            
CONECT   30    6   31   34                                                  
CONECT   31    7   30   35                                                  
CONECT   32    8   33   36                                                  
CONECT   33    9   32   37                                                  
CONECT   34    4   20   30                                                  
CONECT   35    4   31   38                                                  
CONECT   36    5   21   32                                                  
CONECT   37    5   33   39                                                  
CONECT   38   10   35                                                       
CONECT   39   11   37                                                       
CONECT   40   20   24   44                                                  
CONECT   41   21   25   45                                                  
CONECT   42   20   22                                                       
CONECT   43   21   23                                                       
CONECT   44   22   40   46                                                  
CONECT   45   23   41   47                                                  
CONECT   46   26   28   44                                                  
CONECT   47   27   29   45                                                  
CONECT   48   24   26                                                       
CONECT   49   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END
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3D PDB for #<Metabolite:0x00007f91d6d003f8>

COMPND    HMDB0001155
HETATM    1  N1  UNL     1      -9.901  -4.053   0.832  1.00  0.00           N  
HETATM    2  C1  UNL     1      -9.907  -2.711   0.373  1.00  0.00           C  
HETATM    3  N2  UNL     1     -10.933  -2.340  -0.434  1.00  0.00           N  
HETATM    4  C2  UNL     1     -10.974  -1.077  -0.890  1.00  0.00           C  
HETATM    5  N3  UNL     1     -10.028  -0.180  -0.566  1.00  0.00           N  
HETATM    6  C3  UNL     1      -9.017  -0.524   0.222  1.00  0.00           C  
HETATM    7  C4  UNL     1      -8.933  -1.804   0.712  1.00  0.00           C  
HETATM    8  N4  UNL     1      -7.827  -1.853   1.464  1.00  0.00           N  
HETATM    9  C5  UNL     1      -7.246  -0.642   1.438  1.00  0.00           C  
HETATM   10  N5  UNL     1      -7.958   0.202   0.679  1.00  0.00           N  
HETATM   11  C6  UNL     1      -7.675   1.608   0.389  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.439   1.932   0.876  1.00  0.00           O  
HETATM   13  C7  UNL     1      -5.506   1.885  -0.119  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.285   1.106   0.311  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.749   1.747   1.422  1.00  0.00           O  
HETATM   16  P1  UNL     1      -2.377   0.908   1.941  1.00  0.00           P  
HETATM   17  O3  UNL     1      -1.261   1.846   2.300  1.00  0.00           O  
HETATM   18  O4  UNL     1      -2.734  -0.002   3.319  1.00  0.00           O  
HETATM   19  O5  UNL     1      -1.872  -0.119   0.720  1.00  0.00           O  
HETATM   20  P2  UNL     1      -0.563   0.532  -0.087  1.00  0.00           P  
HETATM   21  O6  UNL     1      -0.981   0.788  -1.532  1.00  0.00           O  
HETATM   22  O7  UNL     1      -0.013   1.981   0.536  1.00  0.00           O  
HETATM   23  O8  UNL     1       0.674  -0.616  -0.139  1.00  0.00           O  
HETATM   24  P3  UNL     1       1.868  -0.347   1.002  1.00  0.00           P  
HETATM   25  O9  UNL     1       1.833  -1.419   2.095  1.00  0.00           O  
HETATM   26  O10 UNL     1       1.713   1.146   1.776  1.00  0.00           O  
HETATM   27  O11 UNL     1       3.404  -0.380   0.261  1.00  0.00           O  
HETATM   28  C9  UNL     1       3.793   0.915   0.016  1.00  0.00           C  
HETATM   29  C10 UNL     1       5.158   0.894  -0.643  1.00  0.00           C  
HETATM   30  O12 UNL     1       6.103   0.285   0.174  1.00  0.00           O  
HETATM   31  C11 UNL     1       7.191   0.167  -0.689  1.00  0.00           C  
HETATM   32  N6  UNL     1       8.162  -0.801  -0.209  1.00  0.00           N  
HETATM   33  C12 UNL     1       7.916  -2.062   0.177  1.00  0.00           C  
HETATM   34  N7  UNL     1       9.095  -2.629   0.556  1.00  0.00           N  
HETATM   35  C13 UNL     1      10.094  -1.726   0.411  1.00  0.00           C  
HETATM   36  C14 UNL     1      11.461  -1.774   0.645  1.00  0.00           C  
HETATM   37  N8  UNL     1      12.040  -2.970   1.139  1.00  0.00           N  
HETATM   38  N9  UNL     1      12.185  -0.673   0.389  1.00  0.00           N  
HETATM   39  C15 UNL     1      11.584   0.449  -0.085  1.00  0.00           C  
HETATM   40  N10 UNL     1      10.260   0.503  -0.314  1.00  0.00           N  
HETATM   41  C16 UNL     1       9.481  -0.582  -0.072  1.00  0.00           C  
HETATM   42  C17 UNL     1       6.656  -0.271  -2.021  1.00  0.00           C  
HETATM   43  O13 UNL     1       7.066   0.559  -3.063  1.00  0.00           O  
HETATM   44  C18 UNL     1       5.156  -0.062  -1.840  1.00  0.00           C  
HETATM   45  O14 UNL     1       4.594   0.513  -2.954  1.00  0.00           O  
HETATM   46  C19 UNL     1      -6.159   1.295  -1.346  1.00  0.00           C  
HETATM   47  O15 UNL     1      -5.662   1.810  -2.523  1.00  0.00           O  
HETATM   48  C20 UNL     1      -7.611   1.736  -1.119  1.00  0.00           C  
HETATM   49  O16 UNL     1      -7.748   3.063  -1.476  1.00  0.00           O  
HETATM   50  H1  UNL     1     -10.790  -4.453   1.190  1.00  0.00           H  
HETATM   51  H2  UNL     1      -9.050  -4.649   0.825  1.00  0.00           H  
HETATM   52  H3  UNL     1     -11.819  -0.822  -1.538  1.00  0.00           H  
HETATM   53  H4  UNL     1      -6.330  -0.363   1.952  1.00  0.00           H  
HETATM   54  H5  UNL     1      -8.480   2.241   0.821  1.00  0.00           H  
HETATM   55  H6  UNL     1      -5.174   2.908  -0.396  1.00  0.00           H  
HETATM   56  H7  UNL     1      -4.477   0.046   0.483  1.00  0.00           H  
HETATM   57  H8  UNL     1      -3.495   1.177  -0.491  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.485   0.476   4.164  1.00  0.00           H  
HETATM   59  H10 UNL     1       0.048   2.692  -0.131  1.00  0.00           H  
HETATM   60  H11 UNL     1       2.300   1.132   2.578  1.00  0.00           H  
HETATM   61  H12 UNL     1       3.077   1.467  -0.591  1.00  0.00           H  
HETATM   62  H13 UNL     1       3.910   1.462   0.981  1.00  0.00           H  
HETATM   63  H14 UNL     1       5.486   1.884  -0.984  1.00  0.00           H  
HETATM   64  H15 UNL     1       7.632   1.165  -0.789  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.929  -2.503   0.169  1.00  0.00           H  
HETATM   66  H17 UNL     1      12.507  -3.654   0.517  1.00  0.00           H  
HETATM   67  H18 UNL     1      11.996  -3.170   2.161  1.00  0.00           H  
HETATM   68  H19 UNL     1      12.174   1.321  -0.285  1.00  0.00           H  
HETATM   69  H20 UNL     1       6.900  -1.329  -2.249  1.00  0.00           H  
HETATM   70  H21 UNL     1       7.575   1.310  -2.667  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.736  -1.038  -1.572  1.00  0.00           H  
HETATM   72  H23 UNL     1       3.610   0.403  -2.923  1.00  0.00           H  
HETATM   73  H24 UNL     1      -6.102   0.198  -1.266  1.00  0.00           H  
HETATM   74  H25 UNL     1      -5.161   1.172  -3.064  1.00  0.00           H  
HETATM   75  H26 UNL     1      -8.311   1.068  -1.642  1.00  0.00           H  
HETATM   76  H27 UNL     1      -7.337   3.605  -0.763  1.00  0.00           H  
CONECT    1    2   50   51
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   52
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   53
CONECT   10   11
CONECT   11   12   48   54
CONECT   12   13
CONECT   13   14   46   55
CONECT   14   15   56   57
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   58
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   59
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   60
CONECT   27   28
CONECT   28   29   61   62
CONECT   29   30   44   63
CONECT   30   31
CONECT   31   32   42   64
CONECT   32   33   41
CONECT   33   34   34   65
CONECT   34   35
CONECT   35   36   36   41
CONECT   36   37   38
CONECT   37   66   67
CONECT   38   39   39
CONECT   39   40   68
CONECT   40   41   41
CONECT   42   43   44   69
CONECT   43   70
CONECT   44   45   71
CONECT   45   72
CONECT   46   47   48   73
CONECT   47   74
CONECT   48   49   75
CONECT   49   76
END
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SMILES for #<Metabolite:0x00007f91d6d003f8>

NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1
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INCHI for #<Metabolite:0x00007f91d6d003f8>

InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+
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Synonyms
ValueSource
Diadenosine triphosphoric acidGenerator
Adenosine (5')triphospho(5')adenosineHMDB
Adenosine 5'-triphosphate 5'-adenosineHMDB
Adenosine(3)triphosphate adenosineHMDB
Adenosine(5')triphospho(5')adenosineHMDB
Bis(adenosine)-5'-triphosphateHMDB
p(1),p(3)-Bis(5'-adenosyl) trihydrogen triphosphateHMDB
p(1),p(3)-Bis(5'-adenosyl) triphosphateHMDB
p(1)-p(3)-Bis(5'-adenosyl) triphosphateHMDB
P1,P3-Bis(5'-adenosyl) triphosphateHMDB
Ap3aHMDB
5'Ap3aHMDB
p(1),(P3)-Bis(5'-adenosyl)triphosphateHMDB
ApppAHMDB
Molecular FormulaC20H27N10O16P3
Average Mass756.4071
Monoisotopic Mass756.081934402
IUPAC Name{[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
Traditional Name[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphinic acid
CAS Registry Number56432-02-1
SMILES
NC1=C2N=CN([C@H]3O[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C(N)N=CN=C45)[C@H](O)[C@@H]3O)C2=NC=N1
InChI Identifier
InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12+,13-,14+,19-,20+
InChI KeyQCICUPZZLIQAPA-WGIMJHEJSA-N