MiMeDB: Showing metabocard for Adenosine tetraphosphate (MMDBc0030369)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:05:35 UTC

Update Date

2024-04-30 19:46:05 UTC

Metabolite ID

MMDBc0030369

Metabolite Identification

Common Name

Adenosine tetraphosphate

Description

Adenosine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

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


  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

$$$$

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

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

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

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

Synonyms

Value	Source
Adenosine 5'-tetraphosphate	ChEBI
Adenosine 5'-tetraphosphoric acid	Generator
Adenosine tetraphosphoric acid	Generator
Ap4	HMDB
ATPP	HMDB
P4A	HMDB

Molecular Formula

C₁₀H₁₇N₅O₁₆P₄

Average Mass

587.1609

Monoisotopic Mass

586.962075569

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 Name

adenosine tetraphosphic acid

CAS Registry Number

58337-43-2

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 Key

WWMWAMFHUSTZTA-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside polyphosphates. These are purine ribobucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside polyphosphates

Alternative Parents

Substituents

Purine ribonucleoside polyphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Azole
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:18334 )
purine ribonucleoside 5'-tetraphosphate (CHEBI:18334 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.76 g/L	ALOGPS
logP	-0.16	ALOGPS
logP	-7.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.59	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	325.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.69 m³·mol⁻¹	ChemAxon
Polarizability	42.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-4549340000-210817169cf3b8699238	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0095-5113911000-82bc4c92b9337df7306a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Adenosine tetraphosphate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911130000-19506c43ebd0f8ebe636	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-e1087671984c86d697c4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-7e71a7b8bff220f033ff	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0602090000-68b493a20b226427e5a8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4912000000-72b850c30b2812dec13b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7941000000-5f2cee78204735692a65	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-c352b4d681fa7bb1982f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-3411290000-bfed3bb4e6dfc1ecbde2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5910100000-73d004c59562854c89e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000090000-5b5633f79635ce90cbbe	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0200390000-6a89d2861e9e0f051525	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0910000000-75ed4220cbd90e9b6d7c	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Adrenal Medulla
Placenta
Spleen

Tissue Locations

Adrenal Medulla
Placenta
Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191716	Acetyl-coenzyme A synthetase 2-like, mitochondrial	Enzyme	Q9NUB1	Homo sapiens
MMDBp0195542	Diphosphoinositol polyphosphate phosphohydrolase 3-alpha	Unknown	Q8NFP7	Homo sapiens
MMDBp0195543	Diphosphoinositol polyphosphate phosphohydrolase 3-beta	Unknown	Q96G61	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Adrenal medulla	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001364

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022579

KNApSAcK ID

Not Available

Chemspider ID

13390

KEGG Compound ID

C03483

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenosine 5'-tetraphosphate

METLIN ID

6191

PubChem Compound

14003

PDB ID

Not Available

ChEBI ID

18334

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Luthje J, Baringer J, Ogilvie A: Effects of diadenosine triphosphate (Ap3A) and diadenosine tetraphosphate (Ap4A) on platelet aggregation in unfractionated human blood. Blut. 1985 Dec;51(6):405-13. doi: 10.1007/BF00320727. [PubMed:3852686 ]
Sillero MA, Del Valle M, Zaera E, Michelena P, Garcia AG, Sillero A: Diadenosine 5',5"-P1,P4-tetraphosphate (Ap4A), ATP and catecholamine content in bovine adrenal medulla, chromaffin granules and chromaffin cells. Biochimie. 1994;76(5):404-9. doi: 10.1016/0300-9084(94)90116-3. [PubMed:7849106 ]
Lazewska D, Starzynska E, Guranowski A: Human placental (Asymmetrical) diadenosine 5',5'''-P1,P4-tetraphosphate hydrolase: purification to homogeneity and some properties. Protein Expr Purif. 1993 Feb;4(1):45-51. doi: 10.1006/prep.1993.1007. [PubMed:8381042 ]
Lee JW, Kong ID, Park KS, Jeong SW: Effects of adenosine tetraphosphate (ATPP) on vascular tone in the isolated rat aorta. Yonsei Med J. 1995 Dec;36(6):487-96. doi: 10.3349/ymj.1995.36.6.487. [PubMed:8599250 ]
Liu Q, Dumont DJ: Molecular cloning and chromosomal localization in human and mouse of the SH2-containing inositol phosphatase, INPP5D (SHIP). Amgen EST Program. Genomics. 1997 Jan 1;39(1):109-12. doi: 10.1006/geno.1996.4374. [PubMed:9027494 ]
Pintor J, Peral A, Hoyle CH, Redick C, Douglass J, Sims I, Yerxa B: Effects of diadenosine polyphosphates on tear secretion in New Zealand white rabbits. J Pharmacol Exp Ther. 2002 Jan;300(1):291-7. doi: 10.1124/jpet.300.1.291. [PubMed:11752128 ]
Pintor J, Carracedo G, Alonso MC, Bautista A, Peral A: Presence of diadenosine polyphosphates in human tears. Pflugers Arch. 2002 Jan;443(3):432-6. doi: 10.1007/s004240100696. Epub 2001 Aug 23. [PubMed:11810214 ]
Pintor J, Pelaez T, Peral A: Adenosine tetraphosphate, Ap4, a physiological regulator of intraocular pressure in normotensive rabbit eyes. J Pharmacol Exp Ther. 2004 Feb;308(2):468-73. doi: 10.1124/jpet.103.058669. Epub 2003 Nov 4. [PubMed:14600249 ]

Showing metabocard for Adenosine tetraphosphate (MMDBc0030369)

MOL for #<Metabolite:0x00007fdb45bd0448>

3D MOL for #<Metabolite:0x00007fdb45bd0448>

3D SDF for #<Metabolite:0x00007fdb45bd0448>

3D-SDF for #<Metabolite:0x00007fdb45bd0448>

PDB for #<Metabolite:0x00007fdb45bd0448>

3D PDB for #<Metabolite:0x00007fdb45bd0448>

SMILES for #<Metabolite:0x00007fdb45bd0448>

INCHI for #<Metabolite:0x00007fdb45bd0448>

Structure for #<Metabolite:0x00007fdb45bd0448>

3D Structure for #<Metabolite:0x00007fdb45bd0448>