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Showing metabocard for Phosphoadenosine phosphosulfate (HMDB0001134)

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enzymes (42) Show 42 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:47:20 UTC
HMDB IDHMDB0001134
Secondary Accession Numbers
  • HMDB01134
Metabolite Identification
Common NamePhosphoadenosine phosphosulfate
DescriptionPhosphoadenosine 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
Data?1593116115
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001134 (Phosphoadenosine phosphosulfate)


  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
Download

3D MOL for HMDB0001134 (Phosphoadenosine phosphosulfate)

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
Download

3D SDF for HMDB0001134 (Phosphoadenosine phosphosulfate)


  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

$$$$
Download

3D-SDF for HMDB0001134 (Phosphoadenosine phosphosulfate)

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
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PDB for HMDB0001134 (Phosphoadenosine phosphosulfate)

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
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3D PDB for HMDB0001134 (Phosphoadenosine phosphosulfate)

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
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SMILES for HMDB0001134 (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
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INCHI for HMDB0001134 (Phosphoadenosine phosphosulfate)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3'-Phosphoadenosine 5'-phosphosulfateChEBI
3'-Phosphoadenylyl sulfateChEBI
PAPSChEBI
3'-Phospho-5'-adenylyl sulfateKegg
3'-Phosphoadenosine 5'-phosphosulfuric acidGenerator
3'-Phosphoadenosine 5'-phosphosulphateGenerator
3'-Phosphoadenosine 5'-phosphosulphuric acidGenerator
3'-Phosphoadenylyl sulfuric acidGenerator
3'-Phosphoadenylyl sulphateGenerator
3'-Phosphoadenylyl sulphuric acidGenerator
3'-Phospho-5'-adenylyl sulfuric acidGenerator
3'-Phospho-5'-adenylyl sulphateGenerator
3'-Phospho-5'-adenylyl sulphuric acidGenerator
Phosphoadenosine phosphosulfuric acidGenerator
Phosphoadenosine phosphosulphateGenerator
Phosphoadenosine phosphosulphuric acidGenerator
3'-Phosphoadenosine-5'-phosphosulfateHMDB
3'-Phosphoadenosine-5'-phosphosulphateHMDB
3'-Phosphoadenylyl-sulfateHMDB
3'-Phosphoadenylyl-sulphateHMDB
5-Phosphoadenosine 3-phosphosulfateHMDB
5-Phosphoadenosine 3-phosphosulphateHMDB
Adenosine 3' phosphate 5' phosphosulfateHMDB
Adenosine-3'-phosphate-5'-phosphosulfateHMDB
Phosphosulfate, phosphoadenosineHMDB
3’-Phosphoadenosine 5’-phosphosulfateHMDB
3’-Phosphoadenosine 5’-phosphosulphateHMDB
3’-Phosphoadenylyl sulfateHMDB
3’-Phosphoadenylyl sulphateHMDB
5'-Adenylyl sulfate 3'-phosphateHMDB
5'-Adenylyl sulphate 3'-phosphateHMDB
5’-Adenylyl sulfate 3’-phosphateHMDB
5’-Adenylyl sulphate 3’-phosphateHMDB
Adenosine 3'-phosphate 5'-phosphosulfateHMDB
Adenosine 3'-phosphate 5'-phosphosulphateHMDB
Adenosine 3'-phosphate 5'-sulfatophosphateHMDB
Adenosine 3’-phosphate 5’-phosphosulfateHMDB
Adenosine 3’-phosphate 5’-phosphosulphateHMDB
Adenosine 3’-phosphate 5’-sulfatophosphateHMDB
Adenosine 5'-phosphosulfate 3'-phosphateHMDB
Adenosine 5'-phosphosulphate 3'-phosphateHMDB
Adenosine 5’-phosphosulfate 3’-phosphateHMDB
Adenosine 5’-phosphosulphate 3’-phosphateHMDB
Chemical FormulaC10H15N5O13P2S
Average Molecular Weight507.264
Monoisotopic Molecular Weight506.986229305
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 Name3'-phosphoadenylyl sulfate
CAS Registry Number482-67-7
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 KeyGACDQMDRPRGCTN-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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available192.756http://allccs.zhulab.cn/database/detail?ID=AllCCS00000116
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.05 g/LALOGPS
logP-0.65ALOGPS
logP-5.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.93 m³·mol⁻¹ChemAxon
Polarizability39.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+208.44231661259
DarkChem[M+H]+208.44231661259
DarkChem[M-H]-198.42431661259
DarkChem[M-H]-198.42431661259
AllCCS[M+H]+198.92732859911
AllCCS[M-H]-188.89832859911
DeepCCS[M+H]+186.28330932474
DeepCCS[M-H]-184.38830932474
DeepCCS[M-2H]-217.62830932474
DeepCCS[M+Na]+192.15730932474
AllCCS[M+H]+198.932859911
AllCCS[M+H-H2O]+197.132859911
AllCCS[M+NH4]+200.632859911
AllCCS[M+Na]+201.132859911
AllCCS[M-H]-188.932859911
AllCCS[M+Na-2H]-189.032859911
AllCCS[M+HCOO]-189.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phosphoadenosine phosphosulfateNC1=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=N14861.3Standard polar33892256
Phosphoadenosine phosphosulfateNC1=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=N12745.6Standard non polar33892256
Phosphoadenosine phosphosulfateNC1=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=N14265.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphoadenosine phosphosulfate,1TMS,isomer #1C[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=C213935.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #2C[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)O4006.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #3C[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)O3991.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #4C[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]1O4045.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TMS,isomer #5C[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]1O3963.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1C[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=C213835.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1C[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=C213914.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #1C[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=C217402.5Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10C[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)C3969.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10C[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)C3994.6Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #10C[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)C6895.5Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11C[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]1O3933.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11C[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]1O3965.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #11C[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]1O6832.9Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12C[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)C3886.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12C[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)C4049.6Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #12C[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)C7078.5Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2C[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=C213867.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2C[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=C213930.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #2C[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=C217079.1Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3C[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=C213802.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3C[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=C213926.8Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #3C[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=C217080.7Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4C[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)C3797.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4C[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)C3908.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #4C[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)C7147.3Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5C[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)C3881.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5C[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)C3963.9Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #5C[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)C7066.5Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6C[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]1O3958.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6C[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]1O3956.5Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #6C[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]1O7087.2Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7C[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]1O3880.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7C[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]1O3944.7Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #7C[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]1O7120.2Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8C[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]1O3942.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8C[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]1O3987.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #8C[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]1O6829.8Standard polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9C[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]1O3856.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9C[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]1O3968.6Standard non polar33892256
Phosphoadenosine phosphosulfate,2TMS,isomer #9C[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]1O6794.4Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1C[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=C213791.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1C[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=C213990.8Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #1C[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=C216734.9Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10C[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]1O3772.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10C[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]1O4044.8Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #10C[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]1O6309.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11C[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)C3861.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11C[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)C4034.0Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #11C[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)C6551.4Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12C[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]1O3832.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12C[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]1O4038.0Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #12C[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]1O6365.5Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13C[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)O3795.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13C[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)O4113.1Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #13C[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)O6493.6Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14C[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)C3861.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14C[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)C4031.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #14C[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)C6406.5Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15C[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]1O3824.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15C[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]1O4038.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #15C[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]1O6212.0Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16C[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)O3787.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16C[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)O4136.6Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #16C[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)O6272.7Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17C[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]1O3861.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17C[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]1O4032.1Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #17C[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]1O6268.2Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18C[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]1O3839.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18C[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]1O4119.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #18C[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]1O6328.4Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2C[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=C213714.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2C[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=C213988.6Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #2C[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=C216725.7Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3C[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)C3734.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3C[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)C4003.7Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #3C[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)C6626.2Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4C[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=C213810.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4C[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=C213974.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #4C[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=C216607.1Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5C[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=C213783.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5C[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=C213967.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #5C[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=C216571.2Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6C[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)C3778.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6C[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)C3982.2Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #6C[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)C6474.1Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7C[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)C3716.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7C[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)C3989.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #7C[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)C6436.0Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8C[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=C213721.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8C[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=C214082.6Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #8C[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=C216579.6Standard polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9C[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]1O3820.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9C[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]1O4027.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TMS,isomer #9C[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]1O6495.8Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1C[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=C213773.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1C[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=C214047.8Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #1C[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=C216328.5Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10C[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=C213698.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10C[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=C214134.9Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #10C[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=C215954.8Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11C[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)C3799.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11C[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)C4072.5Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #11C[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)C6124.0Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12C[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]1O3791.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12C[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]1O4107.7Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #12C[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]1O5822.5Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13C[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)C3746.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13C[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)C4193.3Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #13C[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)C5810.0Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14C[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]1O3824.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14C[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]1O4106.7Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #14C[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]1O5877.0Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15C[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]1O3782.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15C[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]1O4180.7Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #15C[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]1O5879.3Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16C[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]1O3816.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16C[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]1O4075.7Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #16C[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]1O5804.1Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17C[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]1O3790.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17C[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]1O4170.3Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #17C[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]1O5776.5Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18C[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)C3805.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18C[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)C4165.1Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #18C[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)C5839.1Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2C[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=C213748.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2C[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=C214040.0Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #2C[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=C216286.9Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3C[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)C3755.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3C[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)C4073.9Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #3C[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)C6060.0Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4C[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)C3700.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4C[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)C4081.5Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #4C[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)C6007.6Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5C[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=C213699.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5C[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=C214156.2Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #5C[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=C216082.4Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6C[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=C213759.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6C[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=C213983.2Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #6C[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=C216244.6Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7C[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)C3782.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7C[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)C4024.6Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #7C[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)C6021.2Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8C[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)C3746.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8C[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)C4039.1Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #8C[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)C5973.7Standard polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9C[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=C213736.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9C[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=C214118.5Standard non polar33892256
Phosphoadenosine phosphosulfate,4TMS,isomer #9C[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=C216011.0Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1C[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=C213750.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1C[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=C214067.8Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #1C[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=C215984.1Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10C[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]1O3795.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10C[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]1O4235.0Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #10C[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]1O5364.5Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11C[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)C3797.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11C[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)C4230.1Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #11C[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)C5414.8Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12C[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)C3806.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12C[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)C4188.2Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #12C[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)C5370.8Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2C[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)C3766.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2C[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)C4128.6Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #2C[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)C5623.5Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3C[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)C3746.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3C[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)C4130.9Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #3C[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)C5576.7Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4C[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=C213739.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4C[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=C214203.4Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #4C[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=C215563.9Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5C[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=C213714.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5C[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=C214219.5Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #5C[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=C215498.1Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6C[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)C3772.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6C[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)C4071.9Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #6C[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)C5583.0Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7C[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=C213762.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7C[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=C214143.0Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #7C[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=C215574.3Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8C[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=C213746.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8C[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=C214157.3Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #8C[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=C215499.1Standard polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9C[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]1O3807.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9C[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]1O4157.1Standard non polar33892256
Phosphoadenosine phosphosulfate,5TMS,isomer #9C[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]1O5432.5Standard polar33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #1CC(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=C214154.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #2CC(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)O4219.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #3CC(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)O4188.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #4CC(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]1O4260.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,1TBDMS,isomer #5CC(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]1O4143.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1CC(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=C214248.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1CC(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=C214460.9Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #1CC(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=C217202.5Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10CC(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)C4354.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10CC(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)C4427.0Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #10CC(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)C6933.8Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11CC(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]1O4263.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11CC(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]1O4450.4Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #11CC(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]1O6803.6Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12CC(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)C4214.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12CC(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)C4496.5Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #12CC(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)C6835.3Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2CC(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=C214272.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2CC(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=C214408.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #2CC(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=C217063.2Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3CC(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=C214198.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3CC(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=C214404.4Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #3CC(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=C217080.0Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4CC(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)C4137.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4CC(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)C4446.2Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #4CC(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)C6975.1Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5CC(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)C4260.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5CC(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)C4467.8Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #5CC(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)C7005.3Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6CC(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]1O4352.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6CC(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]1O4464.0Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #6CC(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]1O7008.0Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7CC(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]1O4228.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7CC(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]1O4500.5Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #7CC(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]1O6877.1Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8CC(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]1O4310.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8CC(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]1O4421.6Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #8CC(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]1O6892.9Standard polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9CC(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]1O4187.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9CC(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]1O4453.4Standard non polar33892256
Phosphoadenosine phosphosulfate,2TBDMS,isomer #9CC(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]1O6768.6Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1CC(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=C214363.6Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1CC(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=C214723.5Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #1CC(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=C216704.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10CC(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]1O4286.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10CC(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]1O4798.2Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #10CC(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]1O6309.0Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11CC(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)C4431.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11CC(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)C4732.5Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #11CC(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)C6576.0Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12CC(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]1O4359.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12CC(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]1O4783.7Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #12CC(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]1O6347.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13CC(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)O4306.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13CC(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)O4833.8Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #13CC(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)O6311.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14CC(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)C4402.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14CC(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)C4614.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #14CC(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)C6519.0Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15CC(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]1O4341.3Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15CC(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]1O4713.8Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #15CC(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]1O6303.1Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16CC(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)O4279.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16CC(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)O4779.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #16CC(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)O6256.9Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17CC(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]1O4367.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17CC(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]1O4702.7Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #17CC(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]1O6363.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18CC(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]1O4336.0Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18CC(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]1O4770.0Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #18CC(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]1O6300.7Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2CC(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=C214296.4Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2CC(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=C214724.0Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #2CC(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=C216703.4Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3CC(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)C4255.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3CC(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)C4787.6Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #3CC(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)C6500.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4CC(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=C214377.5Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4CC(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=C214614.4Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #4CC(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=C216685.4Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5CC(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=C214340.2Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5CC(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=C214611.6Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #5CC(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=C216642.7Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6CC(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)C4290.1Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6CC(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)C4705.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #6CC(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)C6483.3Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7CC(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)C4235.8Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7CC(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)C4711.9Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #7CC(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)C6451.1Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8CC(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=C214239.7Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8CC(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=C214767.3Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #8CC(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=C216446.5Standard polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9CC(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]1O4381.9Semi standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9CC(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]1O4727.1Standard non polar33892256
Phosphoadenosine phosphosulfate,3TBDMS,isomer #9CC(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]1O6531.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoadenosine phosphosulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-8930200000-a2821e129c20bee87c332017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosphoadenosine phosphosulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9441110000-619798b0c3242743c13a2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Positive-QTOFsplash10-000i-2901410000-afa8a71104e69c8428682015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Positive-QTOFsplash10-000i-0900200000-8f9317ccb6340a4317c42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Positive-QTOFsplash10-000i-1900000000-e2c92e775605a11d728e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Negative-QTOFsplash10-0a7i-4900240000-500302d146b6d356a0b82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Negative-QTOFsplash10-0059-5900100000-07e0047589df3afabbbd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Negative-QTOFsplash10-004i-9500000000-517ff9b08c8f8999b9222015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Positive-QTOFsplash10-0a4i-0000090000-ba006402f6f0af41d7792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Positive-QTOFsplash10-01ri-0402920000-7d549a97dd2276b8b7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Positive-QTOFsplash10-01qi-0439100000-94b8e2004e4fb012c91d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 10V, Negative-QTOFsplash10-004i-0900000000-63709bad7395f9f33acc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 20V, Negative-QTOFsplash10-001i-0900000000-94a8fdc8360cf2577ca62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphoadenosine phosphosulfate 40V, Negative-QTOFsplash10-003s-8900000000-0b1152e8f0b7373e93492021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Golgi apparatus
Biospecimen LocationsNot Available
Tissue Locations
  • Kidney
  • Liver
  • Platelet
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02902
Phenol Explorer Compound IDNot Available
FooDB IDFDB022445
KNApSAcK IDC00007446
Chemspider ID9799
KEGG Compound IDC00053
BioCyc IDPAPS
BiGG ID33679
Wikipedia Link3'-Phosphoadenosine-5'-phosphosulfate
METLIN ID6028
PubChem Compound10214
PDB IDNot Available
ChEBI ID17980
Food Biomarker OntologyNot Available
VMH IDPAPS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceLin, 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
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. 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'-diphosphatedetails
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'-diphosphatedetails
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'-sulfatedetails
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfatedetails
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-sulfatedetails
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'-sulfatedetails
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfatedetails
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'-sulfatedetails
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfatedetails
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 galactosylceramidesulfatedetails
Phosphoadenosine phosphosulfate + monogalactosylalkylacylglycerol → Adenosine 3',5'-diphosphate + monogalactosylalkylacylglycerol sulfatedetails
Phosphoadenosine phosphosulfate + Galactosylceramide → Adenosine 3',5'-diphosphate + Sulfatidedetails
Phosphoadenosine phosphosulfate + Digalactosylceramide → Adenosine 3',5'-diphosphate + Digalactosylceramidesulfatedetails
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-sulfatedetails
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-sulfatedetails
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 sulfatedetails
Phosphoadenosine phosphosulfate + Phenol → Adenosine 3',5'-diphosphate + Phenol sulphatedetails

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

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