MiMeDB: Showing metabocard for 3'-Phosphoadenylylselenate (MMDBc0030009)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:50:31 UTC

Update Date

2022-08-31 17:38:38 UTC

Metabolite ID

MMDBc0030009

Metabolite Identification

Common Name

3'-Phosphoadenylylselenate

Description

3'-phosphoadenylylselenate is a member of the chemical class 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.

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>
MMDBc0030009

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₀H₁₅N₅O₁₃P₂Se

Average Mass

554.16

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192013	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1	Enzyme	O43252	Homo sapiens
MMDBp0192021	Bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 2	Enzyme	O95340	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	5	Human ; Human feces; Human sputum; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	90	Human ; Human feces; Human sputum; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	47	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	62	Human feces; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	6	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	2	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0011104

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3'-Phosphoadenylylselenate (MMDBc0030009)

MOL for #<Metabolite:0x00007f920cfd2820>

3D MOL for #<Metabolite:0x00007f920cfd2820>

3D SDF for #<Metabolite:0x00007f920cfd2820>

3D-SDF for #<Metabolite:0x00007f920cfd2820>

PDB for #<Metabolite:0x00007f920cfd2820>

3D PDB for #<Metabolite:0x00007f920cfd2820>

SMILES for #<Metabolite:0x00007f920cfd2820>

INCHI for #<Metabolite:0x00007f920cfd2820>

Structure for #<Metabolite:0x00007f920cfd2820>

3D Structure for #<Metabolite:0x00007f920cfd2820>