Showing metabocard for Adenosine tetraphosphate (MMDBc0030369)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:35 UTC
Update Date2024-04-30 19:46:05 UTC
Metabolite IDMMDBc0030369
Metabolite Identification
Common NameAdenosine tetraphosphate
DescriptionAdenosine 5' tetraphosphate, Ap4, is a natural nucleotide present in many biological systems. Technically adenosine tetraphosphate is condensation product of adenosine with tetraphosphoric acid at the 5' position. Acetyl coenzyme A (CoA) synthetase (EC 6.2.1.1) catalyzes the synthesis of adenosine 5'-tetraphosphate (P4A) and adenosine 5'-pentaphosphate (p5A) from ATP and tri- or tetrapolyphosphate (P3 or P4). [PMID:9620965 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c85c8550>


  Mrv0541 02231219052D          

 35 37  0  0  1  0            999 V2000
    3.7428    0.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7127    2.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2102   -1.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407   -1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005645c85c8550>

HMDB0001364
     RDKit          3D
Adenosine tetraphosphate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.4039   -0.5035   -1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -0.9437   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0443   -2.2601   -0.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950   -2.6353   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -1.7435    0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -0.4046    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995   -0.0201   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    1.3542   -0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    1.7277    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    0.6723    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.7597    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5349    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1501    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1464    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -0.1710    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.3498    0.6476 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6735    0.1792   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.8398    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    0.8148    1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.6808    0.2414 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6320    1.6129    0.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -0.8943    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.1183   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.8408   -2.3855 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2647    1.6856   -3.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -0.7642   -2.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.4002   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    0.1815   -1.1959 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4504    0.4219   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -1.3478   -1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323    0.3625    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0502    2.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469    2.0922    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.4345    2.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7850    2.8359    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267   -0.7762   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1772    0.0340   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -3.7313   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    2.7940    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.3028    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.2740    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.6843    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -1.7513    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.4397   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -1.4677   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -0.8007   -3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.9341   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    1.3422    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.8169    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.9494    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.0199    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    3.0493    2.4063 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  2  0
 28 30  1  0
 28 31  1  0
 13 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  7  2  1  0
 34 11  1  0
 10  6  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  6
 13 41  1  6
 14 42  1  0
 14 43  1  0
 18 44  1  0
 22 45  1  0
 26 46  1  0
 30 47  1  0
 31 48  1  0
 32 49  1  1
 33 50  1  0
 34 51  1  1
 35 52  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c85c8550>


  Mrv0541 02231219052D          

 35 37  0  0  1  0            999 V2000
    3.7428    0.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -0.2762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2046    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -1.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7127    2.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -0.3255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2102   -1.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6407   -1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    3.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -1.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -0.6737    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    0.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030369

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WWMWAMFHUSTZTA-KQYNXXCUSA-N

> <FORMULA>
C10H17N5O16P4

> <MOLECULAR_WEIGHT>
587.1609

> <EXACT_MASS>
586.962075569

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12276945721869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}phosphonic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-7.170684213539284

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.642557176214848

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5940258109428269

> <JCHEM_PKA_STRONGEST_BASIC>
4.996477528553174

> <JCHEM_POLAR_SURFACE_AREA>
325.65999999999997

> <JCHEM_REFRACTIVITY>
106.68719999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine tetraphosphic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c85c8550>

HMDB0001364
     RDKit          3D
Adenosine tetraphosphate
 52 54  0  0  0  0  0  0  0  0999 V2000
   -8.4039   -0.5035   -1.7400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3146   -0.9437   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0443   -2.2601   -0.8505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950   -2.6353   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -1.7435    0.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187   -0.4046    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995   -0.0201   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181    1.3542   -0.4426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488    1.7277    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    0.6723    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    0.7597    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5829   -0.5349    0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1501    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1464    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -0.1710    1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.3498    0.6476 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6735    0.1792   -0.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.8398    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    0.8148    1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.6808    0.2414 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.6320    1.6129    0.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -0.8943    0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.1183   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.8408   -2.3855 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.2647    1.6856   -3.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -0.7642   -2.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    1.4002   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    0.1815   -1.1959 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4504    0.4219   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -1.3478   -1.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2323    0.3625    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0502    2.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5469    2.0922    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.4345    2.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7850    2.8359    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267   -0.7762   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1772    0.0340   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -3.7313   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    2.7940    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.3028    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401    0.2740    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.6843    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -1.7513    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.4397   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050   -1.4677   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -0.8007   -3.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -1.9341   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    1.3422    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    0.8169    3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    1.9494    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.0199    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    3.0493    2.4063 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  2  0
 28 30  1  0
 28 31  1  0
 13 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  7  2  1  0
 34 11  1  0
 10  6  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  0
 11 40  1  6
 13 41  1  6
 14 42  1  0
 14 43  1  0
 18 44  1  0
 22 45  1  0
 26 46  1  0
 30 47  1  0
 31 48  1  0
 32 49  1  1
 33 50  1  0
 34 51  1  1
 35 52  1  0
M  END
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PDB for #<Metabolite:0x00005645c85c8550>

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       6.987   1.830   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.510   2.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.083  -0.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.849   3.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.482   3.801   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.182   1.462   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.804   0.346   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.750  -2.063   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.930   4.295   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.126   4.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.819   2.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.603  -0.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.126  -2.034   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.796  -3.638   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.798   3.758   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       4.097   6.294   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.119  -0.191   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.165  -3.454   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.017  -1.258   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -0.523  -1.258   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -2.056  -1.258   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.523   0.276   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.523  -2.798   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -3.596  -1.258   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -5.129  -1.258   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.596   0.276   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.596  -2.798   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      -6.669  -1.258   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      -8.202  -1.258   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.669   0.276   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.669  -2.798   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      -9.742  -1.258   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0     -11.275  -1.258   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.742   0.276   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.742  -2.798   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END
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3D PDB for #<Metabolite:0x00005645c85c8550>

COMPND    HMDB0001364
HETATM    1  N1  UNL     1      -8.404  -0.503  -1.740  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.315  -0.944  -0.955  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.044  -2.260  -0.850  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.895  -2.635  -0.281  1.00  0.00           C  
HETATM    5  N3  UNL     1      -5.018  -1.744   0.187  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.219  -0.405   0.124  1.00  0.00           C  
HETATM    7  C4  UNL     1      -6.399  -0.020  -0.458  1.00  0.00           C  
HETATM    8  N4  UNL     1      -6.418   1.354  -0.443  1.00  0.00           N  
HETATM    9  C5  UNL     1      -5.249   1.728   0.133  1.00  0.00           C  
HETATM   10  N5  UNL     1      -4.536   0.672   0.454  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.187   0.760   0.873  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.583  -0.535   0.952  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.326  -0.150   1.137  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.209  -1.146   1.330  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.799  -0.171   1.623  1.00  0.00           O  
HETATM   16  P1  UNL     1       2.119  -0.350   0.648  1.00  0.00           P  
HETATM   17  O3  UNL     1       1.674   0.179  -0.778  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.775  -1.840   0.476  1.00  0.00           O  
HETATM   19  O5  UNL     1       3.228   0.815   1.150  1.00  0.00           O  
HETATM   20  P2  UNL     1       4.663   0.681   0.241  1.00  0.00           P  
HETATM   21  O6  UNL     1       5.632   1.613   0.906  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.209  -0.894   0.362  1.00  0.00           O  
HETATM   23  O8  UNL     1       4.282   1.118  -1.329  1.00  0.00           O  
HETATM   24  P3  UNL     1       5.582   0.841  -2.385  1.00  0.00           P  
HETATM   25  O9  UNL     1       5.265   1.686  -3.622  1.00  0.00           O  
HETATM   26  O10 UNL     1       5.652  -0.764  -2.885  1.00  0.00           O  
HETATM   27  O11 UNL     1       7.030   1.400  -1.757  1.00  0.00           O  
HETATM   28  P4  UNL     1       8.042   0.182  -1.196  1.00  0.00           P  
HETATM   29  O12 UNL     1       9.450   0.422  -1.759  1.00  0.00           O  
HETATM   30  O13 UNL     1       7.481  -1.348  -1.539  1.00  0.00           O  
HETATM   31  O14 UNL     1       8.232   0.363   0.488  1.00  0.00           O  
HETATM   32  C9  UNL     1      -1.202   1.050   2.032  1.00  0.00           C  
HETATM   33  O15 UNL     1      -0.547   2.092   1.393  1.00  0.00           O  
HETATM   34  C10 UNL     1      -2.730   1.435   2.099  1.00  0.00           C  
HETATM   35  O16 UNL     1      -2.785   2.836   2.005  1.00  0.00           O  
HETATM   36  H1  UNL     1      -8.327  -0.776  -2.768  1.00  0.00           H  
HETATM   37  H2  UNL     1      -9.177   0.034  -1.420  1.00  0.00           H  
HETATM   38  H3  UNL     1      -5.698  -3.731  -0.166  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.005   2.794   0.271  1.00  0.00           H  
HETATM   40  H5  UNL     1      -2.579   1.303   0.003  1.00  0.00           H  
HETATM   41  H6  UNL     1      -1.040   0.274   0.027  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.445  -1.684   2.300  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.105  -1.751   0.536  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.229  -2.440  -0.128  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.905  -1.468  -0.406  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.203  -0.801  -3.717  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.435  -1.934  -0.747  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.311   1.342   0.699  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.803   0.817   3.013  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.370   1.949   0.442  1.00  0.00           H  
HETATM   51  H16 UNL     1      -3.114   1.020   3.020  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.679   3.049   2.406  1.00  0.00           H  
CONECT    1    2   36   37
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   38
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   39
CONECT   10   11
CONECT   11   12   34   40
CONECT   12   13
CONECT   13   14   32   41
CONECT   14   15   42   43
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   44
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   26   46
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   47
CONECT   31   48
CONECT   32   33   34   49
CONECT   33   50
CONECT   34   35   51
CONECT   35   52
END
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SMILES for #<Metabolite:0x00005645c85c8550>

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
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INCHI for #<Metabolite:0x00005645c85c8550>

InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
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Synonyms
ValueSource
Adenosine 5'-tetraphosphateChEBI
Adenosine 5'-tetraphosphoric acidGenerator
Adenosine tetraphosphoric acidGenerator
Ap4HMDB
ATPPHMDB
P4AHMDB
Molecular FormulaC10H17N5O16P4
Average Mass587.1609
Monoisotopic Mass586.962075569
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}phosphonic acid
Traditional Nameadenosine tetraphosphic acid
CAS Registry Number58337-43-2
SMILES
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI KeyWWMWAMFHUSTZTA-KQYNXXCUSA-N