MiMeDB: Showing metabocard for Adenosine phosphosulfate (MMDBc0029528)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:31:06 UTC

Update Date

2024-04-30 19:37:13 UTC

Metabolite ID

MMDBc0029528

Metabolite Identification

Common Name

Adenosine phosphosulfate

Description

Adenosine phosphosulfate (also known as APS) is the initial compound formed by the action of ATP sulfurylase (or PAPS synthetase) on sulfate ions after sulfate uptake. PAPS synthetase 1 is a bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS).

Structure

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


  Mrv1652307092018372D          

 27 29  0  0  1  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4939 9998.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.167710000.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.962810000.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1606 9999.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5306 9999.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.592810000.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9262 9999.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2962 9998.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.356510000.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2753 9999.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0002 9999.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 17 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  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
 21 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0001003
     RDKit          3D
Adenosine phosphosulfate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4148    1.3203   -0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.2368    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    2.0540    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    1.9388    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.9850    1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.1240    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    0.2403   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.7113   -1.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.4133   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.9059   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -1.4208    0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290   -0.4431    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.0881    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0404   -0.1739    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.9240    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    2.0279    0.7334 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9365    2.5063   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    3.3808    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.3685    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.9164    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2127    2.1100    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    0.5086    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.2728   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -1.4138   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9158   -2.3499   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.9475   -0.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -3.3334   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.6928   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    1.0131   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.6686    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.2712   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.2399    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0449    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0855    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.7624    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    4.1830    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -1.0035   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4842   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.8650   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.5233   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -3.6167   -1.1988 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END


  Mrv1652307092018372D          

 27 29  0  0  1  0            999 V2000
 9998.7501 9998.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5401 9998.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0475 9999.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7612 9999.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4749 9999.9095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1989 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.064410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.889510000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.9126 9999.9217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.325110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.500110000.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6263 9999.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6616 9999.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2491 9998.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0741 9998.7205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3290 9999.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4939 9998.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.167710000.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.962810000.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1606 9999.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5306 9999.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.592810000.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9262 9999.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2962 9998.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.356510000.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2753 9999.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0002 9999.5104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 17 24  2  0  0  0  0
 17 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  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
 21 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029528

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IRLPACMLTUPBCL-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PS

> <MOLECULAR_WEIGHT>
427.284

> <EXACT_MASS>
427.019898895

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06803193134003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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]sulfonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-5.56531027203623

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6138084060306217

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3443566047904136

> <JCHEM_PKA_STRONGEST_BASIC>
3.9432165992164756

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
84.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine phosphosulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001003
     RDKit          3D
Adenosine phosphosulfate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4148    1.3203   -0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.2368    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    2.0540    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    1.9388    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.9850    1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.1240    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    0.2403   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.7113   -1.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.4133   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.9059   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -1.4208    0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290   -0.4431    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.0881    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0404   -0.1739    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.9240    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    2.0279    0.7334 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9365    2.5063   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    3.3808    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.3685    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.9164    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2127    2.1100    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    0.5086    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.2728   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -1.4138   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9158   -2.3499   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.9475   -0.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -3.3334   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.6928   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    1.0131   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.6686    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.2712   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.2399    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0449    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0855    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.7624    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    4.1830    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -1.0035   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4842   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.8650   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.5233   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -3.6167   -1.1988 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

HEADER    PROTEIN                                 09-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-20         0                                  
HETATM    1  O   UNK     0    8664.3348663.039   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8667.6758663.024   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8668.6228666.498   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.9548665.726   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8671.2868666.498   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8672.6388665.752   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8670.5208667.832   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8672.0608667.832   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0    8673.9708666.521   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0    8674.7408667.855   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8673.2008667.855   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8675.3028665.752   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.0358666.648   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8665.2658664.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.8058664.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.2818665.743   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.1228663.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8663.2468668.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8660.9978666.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8659.5008666.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.0578665.825   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8658.4408667.700   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0    8659.0628665.107   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0    8661.6208664.349   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0    8661.7328668.296   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0    8663.4478666.488   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8664.8008665.753   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4   16                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   16   27                                                       
CONECT   14   15    1   27                                                  
CONECT   15   14   16    2                                                  
CONECT   16   15   13    3                                                  
CONECT   17   24   23                                                       
CONECT   18   26   25                                                       
CONECT   19   20   21   25                                                  
CONECT   20   19   22   23                                                  
CONECT   21   19   24   26                                                  
CONECT   22   20                                                            
CONECT   23   17   20                                                       
CONECT   24   17   21                                                       
CONECT   25   18   19                                                       
CONECT   26   18   21   27                                                  
CONECT   27   26   14   13                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0001003
HETATM    1  N1  UNL     1      -6.415   1.320  -0.714  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.220   1.237   0.047  1.00  0.00           C  
HETATM    3  N2  UNL     1      -4.908   2.054   1.056  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.759   1.939   1.753  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.850   0.985   1.472  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.122   0.124   0.449  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.295   0.240  -0.264  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.324  -0.711  -1.203  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.177  -1.413  -1.074  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.445  -0.906  -0.068  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.166  -1.421   0.335  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.329  -0.443   0.873  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.917  -1.088   0.783  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.040  -0.174   1.200  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.032   0.924   0.358  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.259   2.028   0.733  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.936   2.506  -0.527  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.532   3.381   1.450  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.415   1.369   1.750  1.00  0.00           O  
HETATM   20  S1  UNL     1       5.743   0.916   0.827  1.00  0.00           S  
HETATM   21  O6  UNL     1       6.213   2.110   0.019  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.899   0.509   1.699  1.00  0.00           O  
HETATM   23  O8  UNL     1       5.312  -0.273  -0.246  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.964  -1.414  -0.693  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.916  -2.350  -1.009  1.00  0.00           O  
HETATM   26  C10 UNL     1      -0.459  -1.948  -0.898  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.454  -3.333  -0.956  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.408   1.693  -1.685  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.329   1.013  -0.325  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.612   2.669   2.561  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.890  -2.271  -1.700  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.234  -2.240   1.083  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.910  -2.045   1.330  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.908   0.086   2.259  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.978  -0.762   1.123  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.090   4.183   1.272  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.967  -1.004  -0.316  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.065  -0.484  -1.311  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.698  -1.865  -1.417  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.870  -1.523  -1.825  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.471  -3.617  -1.199  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   24   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   37
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0001003
     RDKit          3D
Adenosine phosphosulfate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.4148    1.3203   -0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    1.2368    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9079    2.0540    1.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    1.9388    1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    0.9850    1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.1240    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2950    0.2403   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.7113   -1.2035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.4133   -1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.9059   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -1.4208    0.3346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3290   -0.4431    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.0881    0.7827 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0404   -0.1739    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.9240    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    2.0279    0.7334 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9365    2.5063   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5318    3.3808    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152    1.3685    1.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.9164    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.2127    2.1100    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    0.5086    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.2728   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644   -1.4138   -0.6931 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9158   -2.3499   -1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -1.9475   -0.8976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4539   -3.3334   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4078    1.6928   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293    1.0131   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.6686    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.2712   -1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -2.2399    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -2.0449    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    0.0855    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.7624    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    4.1830    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -1.0035   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -0.4842   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -1.8650   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.5233   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -3.6167   -1.1988 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  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

Synonyms

Value	Source
Adenosine 5'-phosphosulfate	ChEBI
ADENOSINE-5'-phosphosulfATE	ChEBI
Adenylylsulfate	ChEBI
APS	ChEBI
5'-Adenylyl sulfate	Kegg
Adenosine 5'-phosphosulfuric acid	Generator
Adenosine 5'-phosphosulphate	Generator
Adenosine 5'-phosphosulphuric acid	Generator
ADENOSINE-5'-phosphosulfuric acid	Generator
ADENOSINE-5'-phosphosulphate	Generator
ADENOSINE-5'-phosphosulphuric acid	Generator
Adenylylsulfuric acid	Generator
Adenylylsulphate	Generator
Adenylylsulphuric acid	Generator
5'-Adenylyl sulfuric acid	Generator
5'-Adenylyl sulphate	Generator
5'-Adenylyl sulphuric acid	Generator
Adenosine phosphosulfuric acid	Generator
Adenosine phosphosulphate	Generator
Adenosine phosphosulphuric acid	Generator
Adenosine 5'-sulphatophosphate	HMDB
Adenosine sulfatophosphate	HMDB
Adenylic acid monoanhydride with sulfurate	HMDB
Adenylic acid monoanhydride with sulfuric acid	HMDB
Adenylyl sulfate	HMDB
Adenylyl sulphate	HMDB
Adenylyl-sulfate	HMDB
Adenylyl-sulphate	HMDB
AMPS	HMDB
Phosphosulfate	HMDB
Phosphosulphate	HMDB
Sulfatophosphate	HMDB
5'-Phosphosulfate, adenosine	HMDB
Adenosine 5' phosphosulfate	HMDB
Phospho adenylsulfate	HMDB
Phospho-adenylsulfate	HMDB
Phosphosulfate, adenosine	HMDB
Sulfate, adenylyl	HMDB
5’-Adenylyl sulfate	HMDB
5’-Adenylyl sulphate	HMDB
Adenosine 5'-monophosphosulfate	HMDB
Adenosine 5'-monophosphosulphate	HMDB
Adenosine 5'-sulfatophosphate	HMDB
Adenosine 5’-monophosphosulfate	HMDB
Adenosine 5’-monophosphosulphate	HMDB
Adenosine 5’-phosphosulfate	HMDB
Adenosine 5’-phosphosulphate	HMDB
Adenosine 5’-sulfatophosphate	HMDB

Molecular Formula

C₁₀H₁₄N₅O₁₀PS

Average Mass

427.284

Monoisotopic Mass

427.019898895

IUPAC Name

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

Traditional Name

adenosine phosphosulfate

CAS Registry Number

485-84-7

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

InChI Key

IRLPACMLTUPBCL-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:17709 )
acyl sulfate (CHEBI:17709 )
acyl monophosphate (CHEBI:17709 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.29 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-5.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.06 m³·mol⁻¹	ChemAxon
Polarizability	35.07 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

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Fibroblasts
Pancreas
Platelet
Prostate

Tissue Locations

Fibroblasts
Pancreas
Platelet
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192011	3'(2'),5'-bisphosphate nucleotidase 1	Unknown	O95861	Homo sapiens
MMDBp0192013	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1	Enzyme	O43252	Homo sapiens
MMDBp0192021	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	Enzyme	O95340	Homo sapiens
MMDBp0193884	Adenosine 3'-phospho 5'-phosphosulfate transporter 1	Enzyme	Q8TB61	Homo sapiens
MMDBp0195499	Inositol monophosphatase 3	Unknown	Q9NX62	Homo sapiens
MMDBp0196349	Adenosine 3'-phospho 5'-phosphosulfate transporter 2	Unknown	Q9H1N7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018244	Adenosine phosphosulfate	Phosphoadenosine phosphosulfate	Adenylyl-sulfate kinase	Phosphorylation	PathBank	31602464
MMDBr0018245	Sulfate	Adenosine phosphosulfate	Sulfate adenylyltransferase subunit 2	Reversible transfer of an adenylyl group	PathBank	31602464
MMDBr0018551	Phosphoadenosine phosphosulfate	Adenosine phosphosulfate	3'(2'),5'-bisphosphate nucleotidase CysQ	Hydrolysis of nucleotide	PathBank	31602464
MMDBr0019929	Sulfate	Adenosine phosphosulfate	Eukaryotic peptide chain release factor GTP-binding subunit		PathBank	31602464
MMDBr0019930	Adenosine phosphosulfate	Phosphoadenosine phosphosulfate	Adenylyl-sulfate kinase	Phosphorylation	PathBank	31602464
MMDBr0019931	Phosphoadenosine phosphosulfate	Adenosine phosphosulfate	Unknown Protein		PathBank	31602464
MMDBr0024700	L-Cystine	L-Cysteine	Adenosine 5'-phosphosulfate reductase	Reduction	RHEA	34755880
MMDBr0024773	Hydrogen Ion	Adenosine phosphosulfate	Adenylylsulfate reductase subunit alpha	Reduction	RHEA	34755880

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	12	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal; River trout ; Sheep ; Human subgingival plaque	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	340	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal; River trout ; Sheep ; Human subgingival plaque	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	157	Human feces; Human sputum; Human ; Human subgingival plaque; Human saliva; Human stool	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	50	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human saliva; Human supragingival plaque; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	76	Human feces; Human ; Human stool; Human saliva; Human supragingival plaque; Human subgingival plaque	Metabolic reconstruction
Bacteria	Actinobacteria	6	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human saliva; Human supragingival plaque; Human subgingival plaque; Cattle	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Firmicutes	11	Human feces; Human sputum; Human ; Human subgingival plaque; Human saliva; Human stool	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	25	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Chlorobi	5
Eukaryota/Fungi	Basidiomycota	4
Eukaryota/Fungi	Mucoromycota	1
Bacteria/Eubacteria	Cyanobacteria	15	Human
Archaea/Archaea	Crenarchaeota	4		Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	3		Metabolic reconstruction
Archaea/Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria/Eubacteria	Chloroflexi	2
Bacteria/Eubacteria	Deinococcus-thermus	3
Bacteria/Eubacteria	Aquificae	2
Bacteria/Eubacteria	Thermotogae	1
Bacteria	nah	2
Bacteria/Eubacteria	Nitrospirae	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Fibroblasts	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001003

DrugBank ID

DB03708

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

5933

PubChem Compound

10238

PDB ID

Not Available

ChEBI ID

17709

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Slomiany BL, Liau YH, Sarosiek J, Tsukada H, Mizuta K, Rosenthal W, Slomiany A: Sulfation of glycolipids by human gastric mucosa in disease. Digestion. 1987;36(4):246-52. doi: 10.1159/000199425. [PubMed:3475228 ]
Eto Y, Tokoro T, Handa T, Herschkowitz NN, Rennert OM: Acid mucopolysaccharide (AMPS) abnormality in multiple sulfatase deficiency: chemical compositions of AMPS in urine and liver. Pediatr Res. 1982 May;16(5):395-9. doi: 10.1203/00006450-198205000-00015. [PubMed:6212904 ]
Raju U, Kadner S, Levitz M, Kaganowicz A, Blaustein A: Glucosiduronidation and esterification of androsterone by human breast tumors in vitro. Steroids. 1981 Apr;37(4):399-407. doi: 10.1016/0039-128x(81)90042-8. [PubMed:7245287 ]
Chou HC, Lang NP, Kadlubar FF: Metabolic activation of N-hydroxy arylamines and N-hydroxy heterocyclic amines by human sulfotransferase(s). Cancer Res. 1995 Feb 1;55(3):525-9. [PubMed:7834621 ]
Keogh JR, Wolf MF, Overend ME, Tang L, Eaton JW: Biocompatibility of sulphonated polyurethane surfaces. Biomaterials. 1996 Oct;17(20):1987-94. doi: 10.1016/0142-9612(96)00005-1. [PubMed:8894093 ]
Eklund E, Roden L, Malmstrom M, Malmstrom A: Dermatan is a better substrate for 4-O-sulfation than chondroitin: implications in the generation of 4-O-sulfated, L-iduronate-rich galactosaminoglycans. Arch Biochem Biophys. 2000 Nov 15;383(2):171-7. doi: 10.1006/abbi.2000.2043. [PubMed:11185550 ]
Mateos-Trigos G, Evans RJ, Heath MF: Effects of P2Y(1) and P2Y(12) receptor antagonists on ADP-induced shape change of equine platelets: comparison with human platelets. Platelets. 2002 Aug-Sep;13(5-6):285-92. doi: 10.1080/0953710021000007258. [PubMed:12189014 ]
Al-Buheissi SZ, Patel HR, Meinl W, Hewer A, Bryan RL, Glatt H, Miller RA, Phillips DH: N-Acetyltransferase and sulfotransferase activity in human prostate: potential for carcinogen activation. Pharmacogenet Genomics. 2006 Jun;16(6):391-9. doi: 10.1097/01.fpc.0000204998.22301.09. [PubMed:16708048 ]

Showing metabocard for Adenosine phosphosulfate (MMDBc0029528)

MOL for #<Metabolite:0x00007f923b0e6ad0>

3D MOL for #<Metabolite:0x00007f923b0e6ad0>

3D SDF for #<Metabolite:0x00007f923b0e6ad0>

3D-SDF for #<Metabolite:0x00007f923b0e6ad0>

PDB for #<Metabolite:0x00007f923b0e6ad0>

3D PDB for #<Metabolite:0x00007f923b0e6ad0>

SMILES for #<Metabolite:0x00007f923b0e6ad0>

INCHI for #<Metabolite:0x00007f923b0e6ad0>

Structure for #<Metabolite:0x00007f923b0e6ad0>

3D Structure for #<Metabolite:0x00007f923b0e6ad0>