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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-16 22:23:46 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0011104

Secondary Accession Numbers

HMDB11104

Metabolite Identification

Common Name

3-Phosphoadenylylselenate

Description

3-Phosphoadenylylselenate 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. 3-Phosphoadenylylselenate is a strong basic compound (based on its pKa). 3-Phosphoadenylylselenate exists in all living organisms, ranging from bacteria to humans. 3-phosphoadenylylselenate can be biosynthesized from adenylylselenate; which is mediated by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In humans, 3-phosphoadenylylselenate is involved in selenoamino acid metabolism. 3-Phosphoadenylylselenate participates in selenoamino acid metabolism.

Structure

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

  Mrv0541 02241201182D          

 31 33  0  0  1  0            999 V2000
   10.1907   -8.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -8.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5465  -11.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -9.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5861   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -9.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -11.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320  -10.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -11.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -8.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -9.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -9.2717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -8.4319    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.1797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -6.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 27  2  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END

HMDB0011104
     RDKit          3D
3-Phosphoadenylylselenate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.3696    2.4592   -1.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    2.0771   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.2871    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    1.9096    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.3196    1.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.0785    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    1.4667   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.1268   -1.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.5437   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.5144    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.0247    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    0.4889    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.4342    0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9977   -0.2498   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.0442    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    1.4306   -0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8975    2.9538   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.9700   -2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    0.7567   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.9856   -0.4014 Se  0  0  0  0  0  6  0  0  0  0  0  0
    7.9619    1.2438   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066    2.8730   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    3.0631    1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.7420    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7817   -2.8385    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -3.9410   -0.0112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9928   -3.6775   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -3.7556   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -5.5556    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.5362    0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6941   -2.0933    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    3.4345   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.7585   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.0878    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1830   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2830    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -0.3477    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.5165   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.9458    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.2019   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.7195    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -1.8270   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -4.4648   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -5.7966    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.8746    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -1.6392    2.3654 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  6
 31 46  1  0
M  END

  Mrv0541 02241201182D          

 31 33  0  0  1  0            999 V2000
   10.1907   -8.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -8.7767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5465  -11.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -9.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5861   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465  -10.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -9.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8320  -12.9585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174  -11.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320  -10.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -11.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312  -10.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5825  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4102   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -8.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875   -7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -9.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707   -9.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9727   -7.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3170   -9.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4964   -9.2717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -8.4319    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -7.1797    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -6.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395   -6.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1833   -7.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7 24  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  1  1  0  0  0
 10 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 27  2  0  0  0  0
 21 27  2  0  0  0  0
 22 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011104

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2Se/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>
AZRLZPIFEZUZLW-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O13P2Se

> <MOLECULAR_WEIGHT>
554.16

> <EXACT_MASS>
554.930680443

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85743348044346

> <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]selenonic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-7.021996885168948

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.6460135940880396

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7974389417376075

> <JCHEM_PKA_STRONGEST_BASIC>
4.93773335447714

> <JCHEM_POLAR_SURFACE_AREA>
275.9699999999999

> <JCHEM_REFRACTIVITY>
102.2923

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-phosphoadenylylselenate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011104
     RDKit          3D
3-Phosphoadenylylselenate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.3696    2.4592   -1.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    2.0771   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.2871    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    1.9096    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.3196    1.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.0785    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    1.4667   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.1268   -1.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.5437   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.5144    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.0247    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    0.4889    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.4342    0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9977   -0.2498   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.0442    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    1.4306   -0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8975    2.9538   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.9700   -2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    0.7567   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.9856   -0.4014 Se  0  0  0  0  0  6  0  0  0  0  0  0
    7.9619    1.2438   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066    2.8730   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    3.0631    1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.7420    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7817   -2.8385    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -3.9410   -0.0112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9928   -3.6775   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -3.7556   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -5.5556    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.5362    0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6941   -2.0933    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    3.4345   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.7585   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.0878    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1830   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2830    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -0.3477    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.5165   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.9458    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.2019   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.7195    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -1.8270   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -4.4648   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -5.7966    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.8746    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -1.6392    2.3654 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  6
 31 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.023 -16.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.419 -20.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.456 -21.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.492 -16.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.087 -21.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.122 -17.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.027 -15.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.753 -22.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.087 -20.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.027 -18.399   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.753 -24.189   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.419 -21.879   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      12.753 -19.570   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      15.552 -22.355   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      15.552 -19.864   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      13.788 -17.923   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.621 -18.839   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.299 -15.775   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.024 -16.366   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.210 -15.113   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      24.243 -14.333   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.928 -17.468   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.492 -17.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.882 -14.877   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.992 -17.146   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      21.460 -17.307   0.000  0.00  0.00           P+0
HETATM   27 Se   UNK     0      23.617 -15.740   0.000  0.00  0.00          Se+0
HETATM   28  P   UNK     0      15.877 -13.402   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      17.197 -12.100   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.447 -12.210   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.142 -14.209   0.000  0.00  0.00           O+0
CONECT    1    4   22                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    7   23                                                  
CONECT    5    8    9   14                                                  
CONECT    6    7   10   16                                                  
CONECT    7    4    6   24                                                  
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   15   23                                                  
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    6                                                            
CONECT   17   26                                                            
CONECT   18   26                                                            
CONECT   19   27                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22    1   26                                                       
CONECT   23    4   10                                                       
CONECT   24    7   28                                                       
CONECT   25   26   27                                                       
CONECT   26   17   18   22   25                                             
CONECT   27   19   20   21   25                                             
CONECT   28   24   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0011104
HETATM    1  N1  UNL     1      -6.370   2.459  -1.335  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.597   2.077  -0.207  1.00  0.00           C  
HETATM    3  N2  UNL     1      -6.014   2.287   1.058  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.251   1.910   2.080  1.00  0.00           C  
HETATM    5  N3  UNL     1      -4.066   1.320   1.865  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.586   1.079   0.618  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.371   1.467  -0.439  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.692   1.127  -1.547  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.519   0.544  -1.176  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.454   0.514   0.166  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.368  -0.025   0.949  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.161   0.489   0.481  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.822  -0.434   0.832  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.998  -0.250  -0.106  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.453   1.044   0.050  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.759   1.431  -0.914  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.897   2.954  -0.907  1.00  0.00           O  
HETATM   18  O4  UNL     1       3.564   0.970  -2.519  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.149   0.757  -0.251  1.00  0.00           O  
HETATM   20 SE1  UNL     1       6.508   1.986  -0.401  1.00  0.00          SE  
HETATM   21  O6  UNL     1       7.962   1.244  -0.497  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.207   2.873  -1.762  1.00  0.00           O  
HETATM   23  O8  UNL     1       6.512   3.063   1.076  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.167  -1.742   0.491  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.782  -2.838   0.997  1.00  0.00           O  
HETATM   26  P2  UNL     1       1.428  -3.941  -0.011  1.00  0.00           P  
HETATM   27  O10 UNL     1       0.993  -3.678  -1.438  1.00  0.00           O  
HETATM   28  O11 UNL     1       3.132  -3.756  -0.000  1.00  0.00           O  
HETATM   29  O12 UNL     1       1.160  -5.556   0.423  1.00  0.00           O  
HETATM   30  C10 UNL     1      -1.257  -1.536   0.811  1.00  0.00           C  
HETATM   31  O13 UNL     1      -1.694  -2.093   1.990  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.309   3.434  -1.664  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.971   1.758  -1.797  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.605   2.088   3.094  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.797   0.183  -1.911  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.462   0.283   2.016  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.120  -0.348   1.892  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.709  -0.516  -1.122  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.796  -0.946   0.273  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.982   0.202  -2.646  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.774   3.720   1.080  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.237  -1.827  -0.636  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.579  -4.465  -0.487  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.272  -5.797   0.031  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.935  -1.875   0.001  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.481  -1.639   2.365  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

HMDB0011104
     RDKit          3D
3-Phosphoadenylylselenate
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.3696    2.4592   -1.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    2.0771   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    2.2871    1.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510    1.9096    2.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    1.3196    1.8651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.0785    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    1.4667   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    1.1268   -1.5473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    0.5437   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.5144    0.1657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.0247    0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1613    0.4889    0.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -0.4342    0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9977   -0.2498   -0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.0442    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    1.4306   -0.9141 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8975    2.9538   -0.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    0.9700   -2.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    0.7567   -0.2509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.9856   -0.4014 Se  0  0  0  0  0  6  0  0  0  0  0  0
    7.9619    1.2438   -0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066    2.8730   -1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    3.0631    1.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.7420    0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7817   -2.8385    0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -3.9410   -0.0112 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9928   -3.6775   -1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -3.7556   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -5.5556    0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -1.5362    0.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6941   -2.0933    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    3.4345   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9708    1.7585   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6050    2.0878    3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.1830   -1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2830    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -0.3477    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.5165   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -0.9458    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.2019   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    3.7195    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -1.8270   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -4.4648   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -5.7966    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.8746    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -1.6392    2.3654 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  6
 31 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Phosphoadenosine-5'-phosphoselenate	Kegg
3'-Phosphoadenosine-5'-phosphoselenic acid	Generator
3-Phosphoadenylylselenic acid	Generator
3'-Phosphoadenosine-5'-phosphoselanate	HMDB
3'-Phosphoadenylylselenate	HMDB
3'-Phosphoadenosine-5'-phosphoselanic acid	HMDB
3'-Phosphoadenylylselenic acid	HMDB

Chemical Formula

C₁₀H₁₅N₅O₁₃P₂Se

Average Molecular Weight

554.16

Monoisotopic Molecular Weight

554.930680443

IUPAC Name

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

Traditional Name

3'-phosphoadenylylselenate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O13P2Se/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

AZRLZPIFEZUZLW-KQYNXXCUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside monophosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Organic selenate
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Azacycle
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Primary amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organoselenium compound (CHEBI:28450 )
adenosine bisphosphate (CHEBI:28450 )

Ontology

Not Available

Endogenous (HMDB: HMDB0011104)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Selenoamino Acid Metabolism (PathBank: SMP0063587)
Selenoamino Acid Metabolism (HMDB: HMDB0011104)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.91 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.8	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	275.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.29 m³·mol⁻¹	ChemAxon
Polarizability	39.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.924	30932474
DeepCCS	[M-H]-	182.029	30932474
DeepCCS	[M-2H]-	215.268	30932474
DeepCCS	[M+Na]+	189.702	30932474
AllCCS	[M+H]+	201.7	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	203.0	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Phosphoadenylylselenate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	4461.3	Standard polar	33892256
3-Phosphoadenylylselenate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	2782.0	Standard non polar	33892256
3-Phosphoadenylylselenate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	4312.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Phosphoadenylylselenate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3895.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TMS,isomer #2	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)O[Se](=O)(=O)O	3991.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4035.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3957.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3836.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3748.0	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6693.9	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3792.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3739.4	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6689.1	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3763.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3766.2	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6795.8	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3933.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3797.0	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6438.0	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3872.3	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3811.9	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	6445.5	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3929.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3809.9	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6497.6	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3889.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3816.8	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	6490.7	Standard polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	3864.6	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	3912.1	Standard non polar	33892256
3-Phosphoadenylylselenate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	6685.1	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3804.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3727.2	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6270.4	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3832.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3899.0	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5996.1	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3800.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3716.2	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6221.2	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3758.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3777.5	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	6172.4	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3741.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3776.3	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6125.0	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3715.3	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3872.1	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	6248.2	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3873.5	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3769.3	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	6045.1	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3838.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3813.3	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	5891.6	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	3811.4	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	3911.0	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	5931.7	Standard polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3837.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3818.7	Standard non polar	33892256
3-Phosphoadenylylselenate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5959.3	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3792.4	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3685.0	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5906.4	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3767.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3773.4	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5740.6	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3772.5	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3770.6	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5675.3	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3751.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3842.9	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5712.8	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3727.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3852.8	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5635.1	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3830.9	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3802.6	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5492.8	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3819.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3874.1	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5447.1	Standard polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3820.6	Semi standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3879.3	Standard non polar	33892256
3-Phosphoadenylylselenate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5528.9	Standard polar	33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4126.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	4196.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4247.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4142.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4267.4	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4138.7	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6707.8	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4226.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4116.9	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6707.4	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4138.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4205.7	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6651.7	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4330.5	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4124.0	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	6510.8	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4224.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	4185.9	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O	6423.4	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4349.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4147.8	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6565.8	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4251.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4200.5	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	6474.2	Standard polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	4177.0	Semi standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	4281.2	Standard non polar	33892256
3-Phosphoadenylylselenate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	6471.3	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4405.4	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4230.9	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6372.7	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4350.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4427.6	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	5993.0	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4392.3	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	4214.8	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6300.2	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4315.7	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4351.5	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	6198.6	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4293.6	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4338.8	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6144.9	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4263.5	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4436.8	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	6145.7	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4449.4	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4204.8	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6164.9	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4389.2	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4324.6	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Se](=O)(=O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5986.4	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	4322.1	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	4416.7	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Se](=O)(=O)O	5927.8	Standard polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4391.8	Semi standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4336.1	Standard non polar	33892256
3-Phosphoadenylylselenate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	6068.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-6910000000-fcf3e3be4122b0848a31	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (1 TMS) - 70eV, Positive	splash10-002b-8911200000-8911599c53c32bfae2ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS ("3-Phosphoadenylylselenate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phosphoadenylylselenate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Positive-QTOF	splash10-056r-1203930000-11c647ac224b6832335c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Positive-QTOF	splash10-000i-0900400000-4388935642f909bb3e03	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Positive-QTOF	splash10-0019-2932000000-129ac723e3b46f75abab	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Negative-QTOF	splash10-0059-9630140000-cd6d0735d4c65bb8a07f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Negative-QTOF	splash10-0059-9820210000-9816dc757f875075fb19	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Negative-QTOF	splash10-004i-9130000000-98eed9180a8b57b2f48a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Negative-QTOF	splash10-0fb9-0900050000-e45c5150a91ec17b6c7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Negative-QTOF	splash10-0fc0-2900550000-86edf1fbb4020782657c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Negative-QTOF	splash10-003r-4922110000-a0dc573a0b6d390060ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 10V, Positive-QTOF	splash10-0a4i-0000090000-2bcd5f1c553f2344a6e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 20V, Positive-QTOF	splash10-000i-0901420000-d098ec5433546f86fea7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phosphoadenylylselenate 40V, Positive-QTOF	splash10-03di-0119000000-9ca6e833973771f4aeb7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Selenocompound metabolism	Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027887

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05696

BioCyc ID

Not Available

BiGG ID

46306

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24892762

PDB ID

Not Available

ChEBI ID

28450

Food Biomarker Ontology

Not Available

VMH ID

3PADSEL

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1

General function:: Involved in ATP binding
Specific function:: Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:: PAPSS1
Uniprot ID:: O43252
Molecular weight:: 70832.725

Reactions

Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenate	details

Enzyme Details

2. Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2

General function:: Involved in ATP binding
Specific function:: Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:: PAPSS2
Uniprot ID:: O95340
Molecular weight:: 69969.8

Reactions

Adenosine triphosphate + Adenylylselenate → ADP + 3-Phosphoadenylylselenate	details

Showing metabocard for 3-Phosphoadenylylselenate (HMDB0011104)

MOL for HMDB0011104 (3-Phosphoadenylylselenate)

3D MOL for HMDB0011104 (3-Phosphoadenylylselenate)

3D SDF for HMDB0011104 (3-Phosphoadenylylselenate)

3D-SDF for HMDB0011104 (3-Phosphoadenylylselenate)

PDB for HMDB0011104 (3-Phosphoadenylylselenate)

3D PDB for HMDB0011104 (3-Phosphoadenylylselenate)

SMILES for HMDB0011104 (3-Phosphoadenylylselenate)

INCHI for HMDB0011104 (3-Phosphoadenylylselenate)

Structure for HMDB0011104 (3-Phosphoadenylylselenate)

3D Structure for HMDB0011104 (3-Phosphoadenylylselenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions