MiMeDB: Showing metabocard for Adenylylselenate (MMDBc0030222)

Plant

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:58:57 UTC

Update Date

2022-08-31 17:40:48 UTC

Metabolite ID

MMDBc0030222

Metabolite Identification

Common Name

Adenylylselenate

Description

Adenylylselenate is an intermediate in selenoamino acid metabolism. Adenylylselenate is produced from selenate via the enzyme sulfate adenylyltransferase [EC:2.7.7.4] and then converted to selenite via the enzyme adenylylsulfate reductase [EC:1.8.99.2].

Structure

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


  Mrv1652307202023102D          

 27 29  0  0  0  0            999 V2000
 9998.7021 9998.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4921 9998.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.9997 9999.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7157 9999.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4296 9999.8850    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1518 9999.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.016910000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8658 9999.8992    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
10004.280510000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.455110000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5838 9999.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6147 9999.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2022 9998.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0272 9998.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2821 9999.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.571110000.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1215 9999.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8666 9999.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4187 9998.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2256 9998.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4806 9999.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.928510000.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2342 9999.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.148110000.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.341110000.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9487 9999.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 17  1  0  0  0  0
 25 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 22 24  1  0  0  0  0
 27 24  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0004112
     RDKit          3D
Adenylylselenate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.6403    0.3765   -2.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.1150   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -1.1991   -0.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.6736    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -1.0409    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.0546   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.5231   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.6243   -1.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.7981   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.8617   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.6480    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0655    1.0642   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.7019    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915    0.7998    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.0371   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.0010   -1.5263 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9538    0.6301   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.5371   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.9250   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -0.0651   -0.0418 Se  0  0  0  0  0  6  0  0  0  0  0  0
    6.3712   -0.3473    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -1.4657   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.9786   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.7743    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8697   -1.0892    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.8068    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2969    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    1.3935   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.2803   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.5598    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    2.6150   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1929    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    1.2870    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.4278    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.8330   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.0971   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    1.9300   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.3930    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2766    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.4259   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.1855    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END


  Mrv1652307202023102D          

 27 29  0  0  0  0            999 V2000
 9998.7021 9998.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4921 9998.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.9997 9999.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7157 9999.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4296 9999.8850    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1518 9999.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.016910000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.842310000.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8658 9999.8992    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
10004.280510000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.455110000.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5838 9999.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6147 9999.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2022 9998.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0272 9998.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2821 9999.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.571110000.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1215 9999.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8666 9999.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4187 9998.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2256 9998.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4806 9999.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.928510000.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2342 9999.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.148110000.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.341110000.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9487 9999.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14  1  1  1  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 17  1  0  0  0  0
 25 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 22 24  1  0  0  0  0
 27 24  1  6  0  0  0
 27 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030222

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XCADVMZZFPIERR-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PSe

> <MOLECULAR_WEIGHT>
474.18

> <EXACT_MASS>
474.964350033

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.23383224852584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-6.293544093998542

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6137240666259816

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5146613755882674

> <JCHEM_PKA_STRONGEST_BASIC>
3.9432122525959423

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
91.41940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylylselenate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004112
     RDKit          3D
Adenylylselenate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.6403    0.3765   -2.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.1150   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -1.1991   -0.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.6736    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -1.0409    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.0546   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.5231   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.6243   -1.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.7981   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.8617   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.6480    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0655    1.0642   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.7019    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915    0.7998    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.0371   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.0010   -1.5263 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9538    0.6301   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.5371   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.9250   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -0.0651   -0.0418 Se  0  0  0  0  0  6  0  0  0  0  0  0
    6.3712   -0.3473    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -1.4657   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.9786   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.7743    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8697   -1.0892    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.8068    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2969    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    1.3935   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.2803   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.5598    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    2.6150   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1929    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    1.2870    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.4278    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.8330   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.0971   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    1.9300   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.3930    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2766    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.4259   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.1855    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

HEADER    PROTEIN                                 20-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-20         0                                  
HETATM    1  O   UNK     0    8664.2448662.994   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8667.5858662.979   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8668.5338666.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.8698665.680   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8671.2028666.452   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8672.5508665.707   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8670.4328667.787   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8671.9728667.787   0.000  0.00  0.00           O+0
HETATM    9 Se   UNK     0    8673.8838666.479   0.000  0.00  0.00          Se+0
HETATM   10  O   UNK     0    8674.6578667.814   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8673.1168667.814   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8675.2238665.703   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8665.9478666.603   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8665.1778664.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.7178664.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.1938665.697   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8658.3998667.801   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8659.4278666.658   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8658.9518665.193   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8659.9828664.049   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8661.4888664.369   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0    8661.9648665.834   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8660.9338666.978   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8663.3718666.460   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8663.2108667.991   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0    8661.7038668.312   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8664.7048665.690   0.000  0.00  0.00           C+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3    4   16                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5    9                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   16   27                                                       
CONECT   14   15    1   27                                                  
CONECT   15   14   16    2                                                  
CONECT   16   15   13    3                                                  
CONECT   17   18                                                            
CONECT   18   23   19   17                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   23   21   24                                                  
CONECT   23   22   18   26                                                  
CONECT   24   25   22   27                                                  
CONECT   25   26   24                                                       
CONECT   26   25   23                                                       
CONECT   27   24   14   13                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0004112
HETATM    1  N1  UNL     1      -6.640   0.377  -2.223  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.671  -0.115  -1.313  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.881  -1.199  -0.551  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.977  -1.674   0.310  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.800  -1.041   0.425  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.513   0.055  -0.305  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.445   0.523  -1.177  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.937   1.624  -1.795  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.708   1.798  -1.283  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.412   0.862  -0.371  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.247   0.648   0.418  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.066   1.064  -0.239  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.880   0.702   0.718  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.292   0.800   0.205  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.457  -0.037  -0.884  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.995   0.001  -1.526  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.954   0.630  -2.917  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.671  -1.537  -1.718  1.00  0.00           O  
HETATM   19  O5  UNL     1       5.068   0.925  -0.611  1.00  0.00           O  
HETATM   20 SE1  UNL     1       6.509  -0.065  -0.042  1.00  0.00          SE  
HETATM   21  O6  UNL     1       6.371  -0.347   1.584  1.00  0.00           O  
HETATM   22  O7  UNL     1       6.665  -1.466  -0.866  1.00  0.00           O  
HETATM   23  O8  UNL     1       8.026   0.979  -0.285  1.00  0.00           O  
HETATM   24  C9  UNL     1       0.558  -0.774   0.920  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.870  -1.089   2.230  1.00  0.00           O  
HETATM   26  C10 UNL     1      -0.942  -0.807   0.657  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.531  -1.297   1.820  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.788   1.393  -2.367  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.232  -0.280  -2.774  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.165  -2.560   0.925  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.032   2.615  -1.583  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.249   1.193   1.382  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.703   1.287   1.625  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.956   0.428   1.012  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.594   1.833  -0.020  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.368  -2.097  -0.975  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.756   1.930  -0.137  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.094  -1.393   0.184  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.730  -0.277   2.777  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.151  -1.426  -0.226  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.130  -2.185   1.981  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   24   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   23   37
CONECT   24   25   26   38
CONECT   25   39
CONECT   26   27   40
CONECT   27   41
END

HMDB0004112
     RDKit          3D
Adenylylselenate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.6403    0.3765   -2.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.1150   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8806   -1.1991   -0.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -1.6736    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -1.0409    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    0.0546   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.5231   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    1.6243   -1.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.7981   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.8617   -0.3714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    0.6480    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0655    1.0642   -0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.7019    0.7183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2915    0.7998    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.0371   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.0010   -1.5263 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9538    0.6301   -2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -1.5371   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.9250   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   -0.0651   -0.0418 Se  0  0  0  0  0  6  0  0  0  0  0  0
    6.3712   -0.3473    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -1.4657   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259    0.9786   -0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.7743    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8697   -1.0892    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.8068    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5311   -1.2969    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    1.3935   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318   -0.2803   -2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -2.5598    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    2.6150   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.1929    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    1.2870    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.4278    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.8330   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.0971   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    1.9300   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.3930    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2766    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -1.4259   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.1855    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  1
 13 33  1  1
 14 34  1  0
 14 35  1  0
 18 36  1  0
 23 37  1  0
 24 38  1  6
 25 39  1  0
 26 40  1  6
 27 41  1  0
M  END

Synonyms

Value	Source
Adenosine-5'-phosphoselenate	ChEBI
Adenosine-5'-phosphoselenic acid	Generator
Adenylylselenic acid	Generator
APSe	HMDB
Adenosine 5'-phosphoselenate	HMDB
Adenosine 5’-phosphoselenate	HMDB
Adenosine phosphoselenate	HMDB
Adenosine-5’-phosphoselenate	HMDB
Adenylyl selenate	HMDB
Adenylyl-selenate	HMDB
Adenylylselenate	HMDB

Molecular Formula

C₁₀H₁₄N₅O₁₀PSe

Average Mass

474.18

Monoisotopic Mass

474.964350033

IUPAC Name

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

Traditional Name

adenylylselenate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

InChI Key

XCADVMZZFPIERR-KQYNXXCUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine 5'-phosphate (CHEBI:2485 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.4 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-6.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	3.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	229.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.42 m³·mol⁻¹	ChemAxon
Polarizability	35.23 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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	95	Human ; Human feces; Human sputum; Human pleural fluid plaque; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Firmicutes	49	Human feces; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	62	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	8	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Food Exposures

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

HMDB0004112

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023314

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440758

PDB ID

Not Available

ChEBI ID

2485

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Adenylylselenate (MMDBc0030222)

MOL for #<Metabolite:0x00007f1240c4e1a0>

3D MOL for #<Metabolite:0x00007f1240c4e1a0>

3D SDF for #<Metabolite:0x00007f1240c4e1a0>

3D-SDF for #<Metabolite:0x00007f1240c4e1a0>

PDB for #<Metabolite:0x00007f1240c4e1a0>

3D PDB for #<Metabolite:0x00007f1240c4e1a0>

SMILES for #<Metabolite:0x00007f1240c4e1a0>

INCHI for #<Metabolite:0x00007f1240c4e1a0>

Structure for #<Metabolite:0x00007f1240c4e1a0>

3D Structure for #<Metabolite:0x00007f1240c4e1a0>