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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (42) Show 42 proteins XML

enzymes (42) Show 42 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0001134

Secondary Accession Numbers

HMDB01134

Metabolite Identification

Common Name

Phosphoadenosine phosphosulfate

Description

Phosphoadenosine phosphosulfate, also known as 3'-phospho-5'-adenylyl sulfate or PAPS, belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. Phosphoadenosine phosphosulfate is a strong basic compound (based on its pKa). Phosphoadenosine phosphosulfate exists in all living species, ranging from bacteria to humans. Within humans, phosphoadenosine phosphosulfate participates in a number of enzymatic reactions. In particular, galactosylceramide (D18:1/18:0) and phosphoadenosine phosphosulfate can be converted into 3-O-sulfogalactosylceramide (D18:1/18:0) and adenosine 3',5'-diphosphate through its interaction with the enzyme galactosylceramide sulfotransferase. In addition, galabiosylceramide (D18:1/18:0) and phosphoadenosine phosphosulfate can be converted into adenosine 3',5'-diphosphate and galabiosylceramide sulfate (D18:1/18:0) through its interaction with the enzyme galactosylceramide sulfotransferase. An adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. In humans, phosphoadenosine phosphosulfate is involved in globoid cell leukodystrophy.

Structure

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


  Mrv1652306252022142D          

 31 33  0  0  0  0            999 V2000
 9998.5742 9998.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.870410000.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5882 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.301910000.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.889410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.712410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.213110001.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.106310000.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.020110000.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.443610000.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800610000.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.993710000.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7387 9999.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2907 9998.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0977 9998.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3527 9999.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.486210000.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8188 9999.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.0737 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8987 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.1536 9999.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.0156 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.729310000.0951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.4430 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.316710000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.139810000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3838 9998.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2039 9998.3259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.6877 9997.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1173 9999.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8692 9998.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 10  1  0  0  0  0
  7 11  1  0  0  0  0
 16  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19  1  1  1  0  0  0
 21  2  1  6  0  0  0
 18  8  1  6  0  0  0
  4 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 20 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END

HMDB0001134
     RDKit          3D
Phosphoadenosine phosphosulfate
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.3434   -2.7618   -0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -1.9633    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -1.3179    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -0.5766    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.4473    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.0816    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.8686   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.3438   -1.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.9159   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.1112   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.5374    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1767    0.0343   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    0.5724   -0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275    1.0575   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.0628   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.8081   -1.7686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6692   -0.8404   -2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -2.4125   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.0664   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.2796    0.4080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6941   -2.2331   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -2.0426    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -0.6088    1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.5157    0.4574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0720    2.1141    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.7959    1.4094 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0179    4.1420    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    4.1972    2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    4.6621    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    0.5221    1.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0667   -0.0109    2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -2.4425   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -3.6439   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.0570    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -2.1598   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.3150    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2713    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.2873   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.8957   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.2832   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    0.0785    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.2496   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    4.9771    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    5.2805    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.0670    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.9858    1.9889 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
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  6
 28 43  1  0
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END


  Mrv1652306252022142D          

 31 33  0  0  0  0            999 V2000
 9998.5742 9998.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.870410000.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5882 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.301910000.0951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.889410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.712410000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.213110001.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.106310000.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.020110000.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.443610000.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.800610000.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.993710000.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7387 9999.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2907 9998.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0977 9998.9744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3527 9999.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.486210000.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8188 9999.6912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.0737 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8987 9998.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.1536 9999.6912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.0156 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.729310000.0951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10004.4430 9999.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.316710000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.139810000.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3838 9998.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.2039 9998.3259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.6877 9997.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1173 9999.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8692 9998.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 10  1  0  0  0  0
  7 11  1  0  0  0  0
 16  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19  1  1  1  0  0  0
 21  2  1  6  0  0  0
 18  8  1  6  0  0  0
  4 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 20 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001134

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GACDQMDRPRGCTN-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2S

> <MOLECULAR_WEIGHT>
507.264

> <EXACT_MASS>
506.986229305

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26356277423854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-5.7470361976147775

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8553623074051853

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.358629323070134

> <JCHEM_PKA_STRONGEST_BASIC>
3.938960906987655

> <JCHEM_POLAR_SURFACE_AREA>
275.96999999999997

> <JCHEM_REFRACTIVITY>
94.93319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-phosphoadenylyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001134
     RDKit          3D
Phosphoadenosine phosphosulfate
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.3434   -2.7618   -0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -1.9633    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -1.3179    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -0.5766    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.4473    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.0816    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.8686   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.3438   -1.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.9159   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.1112   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.5374    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1767    0.0343   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    0.5724   -0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275    1.0575   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.0628   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.8081   -1.7686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6692   -0.8404   -2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -2.4125   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.0664   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.2796    0.4080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6941   -2.2331   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -2.0426    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -0.6088    1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.5157    0.4574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0720    2.1141    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.7959    1.4094 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0179    4.1420    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    4.1972    2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    4.6621    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    0.5221    1.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0667   -0.0109    2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -2.4425   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -3.6439   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.0570    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -2.1598   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.3150    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2713    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.2873   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.8957   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.2832   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    0.0785    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.2496   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    4.9771    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    5.2805    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.0670    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.9858    1.9889 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
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  6
 28 43  1  0
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END

HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  O   UNK     0    8664.0058663.386   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.2918666.844   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8669.6318666.073   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0    8670.9648666.844   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0    8670.1948668.176   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8671.7308668.176   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    8661.4648668.695   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0    8663.1328666.843   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8662.9718668.375   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8658.1618668.185   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8660.6948667.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.1888667.041   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8658.7128665.576   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8659.7438664.432   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8661.2498664.752   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8661.7258666.217   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8665.7088666.996   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8664.4628666.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.9388664.626   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.4788664.626   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.9538666.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8672.2968666.073   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0    8673.6288666.844   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0    8674.9608666.073   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0    8672.8588668.176   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8674.3948668.176   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8667.3838663.379   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0    8668.9148663.542   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0    8669.8178662.295   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8668.7528665.072   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8670.1568664.447   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3   21                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   22                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    9   11                                                       
CONECT    8    9   16   18                                                  
CONECT    9    7    8                                                       
CONECT   10   12                                                            
CONECT   11   12   16    7                                                  
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15    8                                                  
CONECT   17   18   21                                                       
CONECT   18   19   17    8                                                  
CONECT   19   18   20    1                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   17    2                                                  
CONECT   22    4   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   20                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0001134
HETATM    1  N1  UNL     1       6.343  -2.762  -0.643  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.402  -1.963   0.087  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.757  -1.318   1.193  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.866  -0.577   1.847  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.591  -0.447   1.428  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.186  -1.082   0.317  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.122  -1.869  -0.380  1.00  0.00           C  
HETATM    8  N4  UNL     1       3.447  -2.344  -1.410  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.184  -1.916  -1.403  1.00  0.00           C  
HETATM   10  N5  UNL     1       2.031  -1.111  -0.302  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.800  -0.537   0.042  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.177   0.034  -1.117  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.955   0.572  -0.466  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.027   1.058  -1.349  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.249  -0.063  -2.227  1.00  0.00           O  
HETATM   16  P1  UNL     1      -3.674  -0.808  -1.769  1.00  0.00           P  
HETATM   17  O3  UNL     1      -4.669  -0.840  -2.859  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.208  -2.412  -1.277  1.00  0.00           O  
HETATM   19  O5  UNL     1      -4.363  -0.066  -0.383  1.00  0.00           O  
HETATM   20  S1  UNL     1      -5.194  -1.280   0.408  1.00  0.00           S  
HETATM   21  O6  UNL     1      -5.694  -2.233  -0.669  1.00  0.00           O  
HETATM   22  O7  UNL     1      -4.374  -2.043   1.385  1.00  0.00           O  
HETATM   23  O8  UNL     1      -6.518  -0.609   1.216  1.00  0.00           O  
HETATM   24  C9  UNL     1      -0.315   1.516   0.457  1.00  0.00           C  
HETATM   25  O9  UNL     1      -1.072   2.114   1.431  1.00  0.00           O  
HETATM   26  P2  UNL     1      -0.786   3.796   1.409  1.00  0.00           P  
HETATM   27  O10 UNL     1       0.018   4.142   0.159  1.00  0.00           O  
HETATM   28  O11 UNL     1       0.126   4.197   2.735  1.00  0.00           O  
HETATM   29  O12 UNL     1      -2.227   4.662   1.381  1.00  0.00           O  
HETATM   30  C10 UNL     1       0.737   0.522   1.073  1.00  0.00           C  
HETATM   31  O13 UNL     1       0.067  -0.011   2.217  1.00  0.00           O  
HETATM   32  H1  UNL     1       7.314  -2.442  -0.668  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.067  -3.644  -1.087  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.191  -0.057   2.780  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.428  -2.160  -2.150  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.020  -1.315   0.338  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.409  -0.271   0.180  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.942   1.287  -0.869  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.684   1.896  -2.000  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.841  -2.283  -0.339  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.959   0.078   0.661  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.284   2.250  -0.162  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.742   4.977   2.543  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.255   5.281   0.584  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.626   1.067   1.318  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.108  -0.986   1.989  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   35
CONECT   10   11
CONECT   11   12   30   36
CONECT   12   13
CONECT   13   14   24   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   40
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   41
CONECT   24   25   30   42
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   43
CONECT   29   44
CONECT   30   31   45
CONECT   31   46
END

HMDB0001134
     RDKit          3D
Phosphoadenosine phosphosulfate
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.3434   -2.7618   -0.6426 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -1.9633    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7574   -1.3179    1.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -0.5766    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906   -0.4473    1.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.0816    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.8686   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467   -2.3438   -1.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.9159   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -1.1112   -0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.5374    0.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1767    0.0343   -1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    0.5724   -0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0275    1.0575   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.0628   -2.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -0.8081   -1.7686 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.6692   -0.8404   -2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -2.4125   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.0664   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -1.2796    0.4080 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.6941   -2.2331   -0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -2.0426    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184   -0.6088    1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    1.5157    0.4574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0720    2.1141    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    3.7959    1.4094 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0179    4.1420    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    4.1972    2.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    4.6621    1.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365    0.5221    1.0727 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0667   -0.0109    2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141   -2.4425   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -3.6439   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.0570    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -2.1598   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -1.3150    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2713    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422    1.2873   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    1.8957   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -2.2832   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    0.0785    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    2.2496   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    4.9771    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    5.2805    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    1.0670    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -0.9858    1.9889 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
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 18 40  1  0
 23 41  1  0
 24 42  1  6
 28 43  1  0
 29 44  1  0
 30 45  1  1
 31 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Phosphoadenosine 5'-phosphosulfate	ChEBI
3'-Phosphoadenylyl sulfate	ChEBI
PAPS	ChEBI
3'-Phospho-5'-adenylyl sulfate	Kegg
3'-Phosphoadenosine 5'-phosphosulfuric acid	Generator
3'-Phosphoadenosine 5'-phosphosulphate	Generator
3'-Phosphoadenosine 5'-phosphosulphuric acid	Generator
3'-Phosphoadenylyl sulfuric acid	Generator
3'-Phosphoadenylyl sulphate	Generator
3'-Phosphoadenylyl sulphuric acid	Generator
3'-Phospho-5'-adenylyl sulfuric acid	Generator
3'-Phospho-5'-adenylyl sulphate	Generator
3'-Phospho-5'-adenylyl sulphuric acid	Generator
Phosphoadenosine phosphosulfuric acid	Generator
Phosphoadenosine phosphosulphate	Generator
Phosphoadenosine phosphosulphuric acid	Generator
3'-Phosphoadenosine-5'-phosphosulfate	HMDB
3'-Phosphoadenosine-5'-phosphosulphate	HMDB
3'-Phosphoadenylyl-sulfate	HMDB
3'-Phosphoadenylyl-sulphate	HMDB
5-Phosphoadenosine 3-phosphosulfate	HMDB
5-Phosphoadenosine 3-phosphosulphate	HMDB
Adenosine 3' phosphate 5' phosphosulfate	HMDB
Adenosine-3'-phosphate-5'-phosphosulfate	HMDB
Phosphosulfate, phosphoadenosine	HMDB
3’-Phosphoadenosine 5’-phosphosulfate	HMDB
3’-Phosphoadenosine 5’-phosphosulphate	HMDB
3’-Phosphoadenylyl sulfate	HMDB
3’-Phosphoadenylyl sulphate	HMDB
5'-Adenylyl sulfate 3'-phosphate	HMDB
5'-Adenylyl sulphate 3'-phosphate	HMDB
5’-Adenylyl sulfate 3’-phosphate	HMDB
5’-Adenylyl sulphate 3’-phosphate	HMDB
Adenosine 3'-phosphate 5'-phosphosulfate	HMDB
Adenosine 3'-phosphate 5'-phosphosulphate	HMDB
Adenosine 3'-phosphate 5'-sulfatophosphate	HMDB
Adenosine 3’-phosphate 5’-phosphosulfate	HMDB
Adenosine 3’-phosphate 5’-phosphosulphate	HMDB
Adenosine 3’-phosphate 5’-sulfatophosphate	HMDB
Adenosine 5'-phosphosulfate 3'-phosphate	HMDB
Adenosine 5'-phosphosulphate 3'-phosphate	HMDB
Adenosine 5’-phosphosulfate 3’-phosphate	HMDB
Adenosine 5’-phosphosulphate 3’-phosphate	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂S

Average Molecular Weight

507.264

Monoisotopic Molecular Weight

506.986229305

IUPAC Name

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

Traditional Name

3'-phosphoadenylyl sulfate

CAS Registry Number

482-67-7

SMILES

NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

InChI Key

GACDQMDRPRGCTN-KQYNXXCUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside 3',5'-bisphosphates. These are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
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
Tetrahydrofuran
Organic sulfuric acid or derivatives
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Primary amine
Amine
Organonitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl sulfate (CHEBI:17980 )
adenosine bisphosphate (CHEBI:17980 )
purine ribonucleoside bisphosphate (CHEBI:17980 )
Coenzymes (C00053 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	192.756	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000116

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.05 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.93 m³·mol⁻¹	ChemAxon
Polarizability	39.26 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	208.442	31661259
DarkChem	[M+H]+	208.442	31661259
DarkChem	[M-H]-	198.424	31661259
DarkChem	[M-H]-	198.424	31661259
AllCCS	[M+H]+	198.927	32859911
AllCCS	[M-H]-	188.898	32859911
DeepCCS	[M+H]+	186.283	30932474
DeepCCS	[M-H]-	184.388	30932474
DeepCCS	[M-2H]-	217.628	30932474
DeepCCS	[M+Na]+	192.157	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	197.1	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.1	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phosphoadenosine phosphosulfate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	4861.3	Standard polar	33892256
Phosphoadenosine phosphosulfate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	2745.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	4265.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phosphoadenosine phosphosulfate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3935.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4006.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	3991.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4045.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3963.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3835.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3914.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	7402.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3969.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3994.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6895.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3933.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3965.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	6832.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	3886.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	4049.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	7078.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3867.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3930.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	7079.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3802.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3926.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	7080.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3908.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	7147.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	3881.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	3963.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	7066.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3958.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3956.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	7087.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3880.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3944.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	7120.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3942.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3987.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6829.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3856.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3968.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	6794.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3791.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3990.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6734.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3772.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4044.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	6309.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3861.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4034.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6551.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3832.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4038.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	6365.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	3795.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4113.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13	C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	6493.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3861.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4031.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6406.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3824.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4038.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	6212.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	3787.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	4136.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	6272.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3861.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4032.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	6268.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3839.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	4119.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	6328.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3714.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3988.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6725.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3734.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	4003.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6626.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3810.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3974.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6607.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3783.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3967.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6571.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3778.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3982.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6474.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3716.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3989.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6436.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3721.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4082.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6579.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3820.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4027.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6495.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3773.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4047.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6328.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3698.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4134.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5954.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3799.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4072.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6124.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3791.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4107.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	5822.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	3746.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	4193.3	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C	5810.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3824.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4106.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5877.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3782.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	4180.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5879.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3816.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4075.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5804.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3790.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	4170.3	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5776.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3805.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4165.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5839.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3748.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4040.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6286.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3755.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4073.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6060.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3700.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	4081.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6007.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3699.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4156.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6082.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3759.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3983.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6244.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3782.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4024.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6021.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3746.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4039.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5973.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3736.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4118.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6011.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3750.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4067.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5984.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3795.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	4235.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5364.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4230.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5414.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3806.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	4188.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5370.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3766.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4128.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5623.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3746.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4130.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5576.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3739.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4203.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5563.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3714.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4219.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5498.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3772.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4071.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5583.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3762.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4143.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5574.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3746.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4157.3	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5499.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3807.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4157.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5432.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4154.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4219.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	4188.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4260.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4143.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4248.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4460.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	7202.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4354.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4427.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6933.8	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4263.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4450.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	6803.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	4214.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	4496.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	6835.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4272.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4408.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	7063.2	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4198.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4404.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	7080.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4137.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4446.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6975.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4260.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	4467.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C	7005.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4352.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4464.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	7008.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4228.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4500.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	6877.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4310.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4421.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6892.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4187.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4453.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	6768.6	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4363.6	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4723.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6704.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4286.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4798.2	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	6309.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4431.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4732.5	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6576.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4359.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4783.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	6347.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4306.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4833.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	6311.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4402.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4614.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6519.0	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4341.3	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4713.8	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	6303.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	4279.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	4779.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)OS(=O)(=O)O	6256.9	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4367.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4702.7	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	6363.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4336.0	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4770.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	6300.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4296.4	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4724.0	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6703.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4255.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4787.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6500.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4377.5	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4614.4	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6685.4	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4340.2	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4611.6	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6642.7	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4290.1	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4705.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	6483.3	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4235.8	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4711.9	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6451.1	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4239.7	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4767.3	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)OS(=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	6446.5	Standard polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4381.9	Semi standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4727.1	Standard non polar	33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6531.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoadenosine phosphosulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-8930200000-a2821e129c20bee87c33	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phosphoadenosine phosphosulfate GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9441110000-619798b0c3242743c13a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Positive-QTOF	splash10-000i-2901410000-afa8a71104e69c842868	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Positive-QTOF	splash10-000i-0900200000-8f9317ccb6340a4317c4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Positive-QTOF	splash10-000i-1900000000-e2c92e775605a11d728e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Negative-QTOF	splash10-0a7i-4900240000-500302d146b6d356a0b8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Negative-QTOF	splash10-0059-5900100000-07e0047589df3afabbbd	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Negative-QTOF	splash10-004i-9500000000-517ff9b08c8f8999b922	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Positive-QTOF	splash10-0a4i-0000090000-ba006402f6f0af41d779	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Positive-QTOF	splash10-01ri-0402920000-7d549a97dd2276b8b754	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Positive-QTOF	splash10-01qi-0439100000-94b8e2004e4fb012c91d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Negative-QTOF	splash10-004i-0900000000-63709bad7395f9f33acc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Negative-QTOF	splash10-001i-0900000000-94a8fdc8360cf2577ca6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Negative-QTOF	splash10-003s-8900000000-0b1152e8f0b7373e9349	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Golgi apparatus

Biospecimen Locations

Not Available

Tissue Locations

Kidney
Liver
Platelet

Pathways

Name	SMPDB/PathBank	KEGG
Sulfur metabolism	Not Available
Sulfite oxidase deficiency		Not Available
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02902

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

3'-Phosphoadenosine-5'-phosphosulfate

METLIN ID

6028

PubChem Compound

10214

PDB ID

Not Available

ChEBI ID

17980

Food Biomarker Ontology

Not Available

VMH ID

PAPS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Lin, Chun-Hung; Shen, Gwo-Jenn; Garcia-Junceda, Eduardo; Wong, Chi-Huey. Enzymic Synthesis and Regeneration of 3'-Phosphoadenosine 5'-Phosphosulfate (PAPS) for Regioselective Sulfation of Oligosaccharides. J. Am. Chem. Soc., 1995, 117 (30), pp 8031-8032

Material Safety Data Sheet (MSDS)

Not Available

General References

Emmi L, Bergamini C, Spinelli A, Liotta F, Marchione T, Caldini A, Fanelli A, De Cristofaro MT, Dal Pozzo G: Possible pathogenetic role of activated platelets in the primary antiphospholipid syndrome involving the central nervous system. Ann N Y Acad Sci. 1997 Aug 14;823:188-200. [PubMed:9292045 ]
Fanelli A, Bergamini C, Rapi S, Caldini A, Spinelli A, Buggiani A, Emmi L: Flow cytometric detection of circulating activated platelets in primary antiphospholipid syndrome. Correlation with thrombocytopenia and anticardiolipin antibodies. Lupus. 1997;6(3):261-7. [PubMed:9104734 ]
Joseph JE, Harrison P, Mackie IJ, Isenberg DA, Machin SJ: Increased circulating platelet-leucocyte complexes and platelet activation in patients with antiphospholipid syndrome, systemic lupus erythematosus and rheumatoid arthritis. Br J Haematol. 2001 Nov;115(2):451-9. [PubMed:11703349 ]
Suarez IM, Diaz RA, Aguayo Canela D, Pujol de la Llave E: Correction of severe thrombocytopenia with chloroquine in the primary antiphospholipid syndrome. Lupus. 1996 Feb;5(1):81-3. [PubMed:8646233 ]
Khoo BY, Sit KH, Wong KP: Does PAPS generation determine the overall sulfate conjugation in human platelets? Life Sci. 1988;42(23):2389-95. [PubMed:3131608 ]
Wong KP, Khoo BY, Sit KH: Biosynthesis of PAPS in vitro by human liver. Measurement by two independent assay procedures. Biochem Pharmacol. 1991 Jan 1;41(1):63-9. [PubMed:1846073 ]
Cappiello M, Franchi M, Rane A, Pacifici GM: Sulphotransferase and its substrate: adenosine-3'-phosphate-5'-phosphosulphate in human fetal liver and placenta. Dev Pharmacol Ther. 1990;14(1):62-5. [PubMed:2311482 ]
Cappiello M, Franchi M, Giuliani L, Pacifici GM: Distribution of 2-naphthol sulphotransferase and its endogenous substrate adenosine 3'-phosphate 5'-phosphosulphate in human tissues. Eur J Clin Pharmacol. 1989;37(3):317-20. [PubMed:2612547 ]
Carlier M, Squifflet JP, Pirson Y, Gribomont B, Alexandre GP: Maximal hydration during anesthesia increases pulmonary arterial pressures and improves early function of human renal transplants. Transplantation. 1982 Oct;34(4):201-4. [PubMed:6755828 ]

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 1

General function:: Involved in catalytic activity
Specific function:: Involved primarily in ATP hydrolysis at the plasma membrane. Plays a role in regulating pyrophosphate levels, and functions in bone mineralization and soft tissue calcification. In vitro, has a broad specificity, hydrolyzing other nucleoside 5' triphosphates such as GTP, CTP, TTP and UTP to their corresponding monophosphates with release of pyrophosphate and diadenosine polyphosphates, and also 3',5'-cAMP to AMP. May also be involved in the regulation of the availability of nucleotide sugars in the endoplasmic reticulum and Golgi, and the regulation of purinergic signaling. Appears to modulate insulin sensitivity.
Gene Name:: ENPP1
Uniprot ID:: P22413
Molecular weight:: 104923.58

Reactions

Phosphoadenosine phosphosulfate + Water → Oat gum + Adenosine 3',5'-diphosphate	details

Enzyme Details

2. Ectonucleotide pyrophosphatase/phosphodiesterase family member 3

General function:: Involved in catalytic activity
Specific function:: Cleaves a variety of phosphodiester and phosphosulfate bonds including deoxynucleotides, nucleotide sugars, and NAD (By similarity).
Gene Name:: ENPP3
Uniprot ID:: O14638
Molecular weight:: 100123.54

Reactions

Phosphoadenosine phosphosulfate + Water → Oat gum + Adenosine 3',5'-diphosphate	details

Enzyme Details

3. Carbohydrate sulfotransferase 11

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Can also sulfate Gal residues in desulfated dermatan sulfate. Preferentially sulfates in GlcA->GalNAc unit than in IdoA->GalNAc unit. Does not form 4, 6-di-O-sulfated GalNAc when chondroitin sulfate C is used as an acceptor.
Gene Name:: CHST11
Uniprot ID:: Q9NPF2
Molecular weight:: 41002.97

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

4. Carbohydrate sulfotransferase 3

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the transfer of sulfate to position 6 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Can also sulfate Gal residues of keratan sulfate, another glycosaminoglycan, and the Gal residues in sialyl N-acetyllactosamine (sialyl LacNAc) oligosaccharides. May play a role in the maintenance of naive T-lymphocytes in the spleen.
Gene Name:: CHST3
Uniprot ID:: Q7LGC8
Molecular weight:: 54705.5

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 6-sulfate	details

Enzyme Details

5. Carbohydrate sulfotransferase 13

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Transfers sulfate to the C4 hydroxyl of beta1,4-linked GalNAc that is substituted with a beta-linked glucuronic acid at the C-3 hydroxyl. No activity toward dermatan.
Gene Name:: CHST13
Uniprot ID:: Q8NET6
Molecular weight:: 38919.34

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

6. Carbohydrate sulfotransferase 12

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin and desulfated dermatan sulfate. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Activity toward partially desulfated dermatan sulfate is however lower. Does not form 4, 6-di-O-sulfated GalNAc when chondroitin sulfate C is used as an acceptor.
Gene Name:: CHST12
Uniprot ID:: Q9NRB3
Molecular weight:: 48413.945

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

7. Galactosylceramide sulfotransferase

General function:: Involved in galactosylceramide sulfotransferase activity
Specific function:: Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:: GAL3ST1
Uniprot ID:: Q99999
Molecular weight:: 48763.63

Reactions

Phosphoadenosine phosphosulfate + a galactosylceramide → Adenosine 3',5'-diphosphate + a galactosylceramidesulfate	details
Phosphoadenosine phosphosulfate + monogalactosylalkylacylglycerol → Adenosine 3',5'-diphosphate + monogalactosylalkylacylglycerol sulfate	details
Phosphoadenosine phosphosulfate + Galactosylceramide → Adenosine 3',5'-diphosphate + Sulfatide	details
Phosphoadenosine phosphosulfate + Digalactosylceramide → Adenosine 3',5'-diphosphate + Digalactosylceramidesulfate	details

Enzyme Details

8. Heparan sulfate glucosamine 3-O-sulfotransferase 3B1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan sulfate. Catalyzes the O-sulfation of glucosamine in IdoUA2S-GlcNS and also in IdoUA2S-GlcNH2. The substrate-specific O-sulfation generates an enzyme-modified heparan sulfate which acts as a binding receptor to Herpes simplex virus-1 (HSV-1) and permits its entry. Unlike 3-OST-1, does not convert non-anticoagulant heparan sulfate to anticoagulant heparan sulfate.
Gene Name:: HS3ST3B1
Uniprot ID:: Q9Y662
Molecular weight:: 43323.605

Reactions

Phosphoadenosine phosphosulfate + [heparan sulfate]-glucosamine → Adenosine 3',5'-diphosphate + [heparan sulfate]-glucosamine 3-sulfate	details

Enzyme Details

9. Heparan sulfate glucosamine 3-O-sulfotransferase 3A1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan sulfate. Catalyzes the O-sulfation of glucosamine in IdoUA2S-GlcNS and also in IdoUA2S-GlcNH2. The substrate-specific O-sulfation generates an enzyme-modified heparan sulfate which acts as a binding receptor to Herpes simplex virus-1 (HSV-1) and permits its entry. Unlike 3-OST-1, does not convert non-anticoagulant heparan sulfate to anticoagulant heparan sulfate.
Gene Name:: HS3ST3A1
Uniprot ID:: Q9Y663
Molecular weight:: 44899.155

Reactions

Phosphoadenosine phosphosulfate + [heparan sulfate]-glucosamine → Adenosine 3',5'-diphosphate + [heparan sulfate]-glucosamine 3-sulfate	details

Enzyme Details

10. Sulfotransferase 1A1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Has also estrogen sulfotransferase activity. responsible for the sulfonation and activation of minoxidil. Is Mediates the metabolic activation of carcinogenic N-hydroxyarylamines to DNA binding products and could so participate as modulating factor of cancer risk.
Gene Name:: SULT1A1
Uniprot ID:: P50225
Molecular weight:: 34165.13

Reactions

Phosphoadenosine phosphosulfate + a phenol → Adenosine 3',5'-diphosphate + an aryl sulfate	details
Phosphoadenosine phosphosulfate + Phenol → Adenosine 3',5'-diphosphate + Phenol sulphate	details

Only showing the first 10 proteins. There are 42 proteins in total.

Show all enzymes and transporters

Showing metabocard for Phosphoadenosine phosphosulfate (HMDB0001134)

MOL for HMDB0001134 (Phosphoadenosine phosphosulfate)

3D MOL for HMDB0001134 (Phosphoadenosine phosphosulfate)

3D SDF for HMDB0001134 (Phosphoadenosine phosphosulfate)

3D-SDF for HMDB0001134 (Phosphoadenosine phosphosulfate)

PDB for HMDB0001134 (Phosphoadenosine phosphosulfate)

3D PDB for HMDB0001134 (Phosphoadenosine phosphosulfate)

SMILES for HMDB0001134 (Phosphoadenosine phosphosulfate)

INCHI for HMDB0001134 (Phosphoadenosine phosphosulfate)

Structure for HMDB0001134 (Phosphoadenosine phosphosulfate)

3D Structure for HMDB0001134 (Phosphoadenosine phosphosulfate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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