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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 11:13:16 UTC

Update Date

2021-09-14 14:57:49 UTC

HMDB ID

HMDB0004112

Secondary Accession Numbers

HMDB0011109
HMDB04112
HMDB11109

Metabolite Identification

Common Name

Adenylylselenate

Description

Adenylylselenate 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. Adenylylselenate is a strong basic compound (based on its pKa). Adenylylselenate exists in all living organisms, ranging from bacteria to humans. Within humans, adenylylselenate participates in a number of enzymatic reactions. In particular, adenylylselenate can be biosynthesized from selenic acid; which is mediated by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In addition, adenylylselenate can be converted into 3-phosphoadenylylselenate; which is catalyzed by the enzyme bifunctional 3'-phosphoadenosine 5'-phosphosulfate synthase 1. In humans, adenylylselenate is involved in selenoamino acid metabolism. Outside of the human body, Adenylylselenate has been detected, but not quantified in, several different foods, such as biscuits, garden cress, common buckwheats, peanuts, and onion-family vegetables. This could make adenylylselenate a potential biomarker for the consumption of these foods. The 5'-selenonooxyphosphate ester of adenosine.

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>
HMDB0004112

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₁₀H₁₄N₅O₁₀PSe

Average Molecular Weight

474.18

Monoisotopic Molecular Weight

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

90120-86-8

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 )

Ontology

Not Available

Ingestion (HMDB: HMDB0004112)

Source

Endogenous

Endogenous (HMDB: HMDB0004112)

Plant

Animal

Animal (HMDB: HMDB0004112)

Exogenous

Food

Food (HMDB: HMDB0004112)

Animal origin

Poultry

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)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Selenoamino Acid Metabolism (PathBank: SMP0063587)
Selenoamino Acid Metabolism (HMDB: HMDB0004112)

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	2.4 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.498	30932474
DeepCCS	[M-H]-	167.103	30932474
DeepCCS	[M-2H]-	201.218	30932474
DeepCCS	[M+Na]+	175.771	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	189.3	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	178.0	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenylylselenate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O	4161.5	Standard polar	33892256
Adenylylselenate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O	2410.3	Standard non polar	33892256
Adenylylselenate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O	3759.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenylylselenate,1TMS,isomer #1	C[Si](C)(C)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	3541.3	Semi standard non polar	33892256
Adenylylselenate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3539.4	Semi standard non polar	33892256
Adenylylselenate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O	3590.6	Semi standard non polar	33892256
Adenylylselenate,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](O)[C@H]1O	3596.3	Semi standard non polar	33892256
Adenylylselenate,2TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	3422.2	Semi standard non polar	33892256
Adenylylselenate,2TMS,isomer #2	C[Si](C)(C)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	3483.2	Semi standard non polar	33892256
Adenylylselenate,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](O[Si](C)(C)C)[C@H]1O	3431.6	Semi standard non polar	33892256
Adenylylselenate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](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	3479.5	Semi standard non polar	33892256
Adenylylselenate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Se](=O)(=O)O)[C@@H](O)[C@H]1O[Si](C)(C)C	3439.3	Semi standard non polar	33892256
Adenylylselenate,2TMS,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](O)[C@H]1O	3527.6	Semi standard non polar	33892256
Adenylylselenate,2TMS,isomer #7	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](O)[C@H]1O)[Si](C)(C)C	3479.9	Semi standard non polar	33892256
Adenylylselenate,3TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	3404.7	Semi standard non polar	33892256
Adenylylselenate,3TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	3346.5	Standard non polar	33892256
Adenylylselenate,3TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	5476.7	Standard polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3360.9	Semi standard non polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3388.0	Standard non polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5565.0	Standard polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O	3421.0	Semi standard non polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O	3411.1	Standard non polar	33892256
Adenylylselenate,3TMS,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](O[Si](C)(C)C)[C@H]1O	5256.4	Standard polar	33892256
Adenylylselenate,3TMS,isomer #4	C[Si](C)(C)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	3373.9	Semi standard non polar	33892256
Adenylylselenate,3TMS,isomer #4	C[Si](C)(C)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	3506.5	Standard non polar	33892256
Adenylylselenate,3TMS,isomer #4	C[Si](C)(C)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	5345.3	Standard polar	33892256
Adenylylselenate,3TMS,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](O)[C@H]1O[Si](C)(C)C	3429.0	Semi standard non polar	33892256
Adenylylselenate,3TMS,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](O)[C@H]1O[Si](C)(C)C	3405.2	Standard non polar	33892256
Adenylylselenate,3TMS,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](O)[C@H]1O[Si](C)(C)C	5282.5	Standard polar	33892256
Adenylylselenate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](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	3376.3	Semi standard non polar	33892256
Adenylylselenate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](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	3502.2	Standard non polar	33892256
Adenylylselenate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](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	5362.4	Standard polar	33892256
Adenylylselenate,3TMS,isomer #7	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]1O)O[Se](=O)(=O)O	3449.7	Semi standard non polar	33892256
Adenylylselenate,3TMS,isomer #7	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]1O)O[Se](=O)(=O)O	3524.8	Standard non polar	33892256
Adenylylselenate,3TMS,isomer #7	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]1O)O[Se](=O)(=O)O	5085.7	Standard polar	33892256
Adenylylselenate,4TMS,isomer #1	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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3391.3	Semi standard non polar	33892256
Adenylylselenate,4TMS,isomer #1	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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3402.1	Standard non polar	33892256
Adenylylselenate,4TMS,isomer #1	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](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4988.7	Standard polar	33892256
Adenylylselenate,4TMS,isomer #2	C[Si](C)(C)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[Si](C)(C)C	3361.2	Semi standard non polar	33892256
Adenylylselenate,4TMS,isomer #2	C[Si](C)(C)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[Si](C)(C)C	3484.7	Standard non polar	33892256
Adenylylselenate,4TMS,isomer #2	C[Si](C)(C)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[Si](C)(C)C	5032.1	Standard polar	33892256
Adenylylselenate,4TMS,isomer #3	C[Si](C)(C)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	3408.6	Semi standard non polar	33892256
Adenylylselenate,4TMS,isomer #3	C[Si](C)(C)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	3500.5	Standard non polar	33892256
Adenylylselenate,4TMS,isomer #3	C[Si](C)(C)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	4726.5	Standard polar	33892256
Adenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](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	3415.0	Semi standard non polar	33892256
Adenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](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	3497.5	Standard non polar	33892256
Adenylylselenate,4TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](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	4757.8	Standard polar	33892256
Adenylylselenate,5TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	3422.9	Semi standard non polar	33892256
Adenylylselenate,5TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	3473.7	Standard non polar	33892256
Adenylylselenate,5TMS,isomer #1	C[Si](C)(C)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[Si](C)(C)C	4435.7	Standard polar	33892256
Adenylylselenate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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	3792.0	Semi standard non polar	33892256
Adenylylselenate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Se](=O)(=O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3793.0	Semi standard non polar	33892256
Adenylylselenate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Se](=O)(=O)O	3815.3	Semi standard non polar	33892256
Adenylylselenate,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](O)[C@H]1O	3794.7	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C	3886.3	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)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	3918.0	Semi standard non polar	33892256
Adenylylselenate,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](O[Si](C)(C)C(C)(C)C)[C@H]1O	3826.9	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](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	3915.1	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #5	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](O)[C@H]1O[Si](C)(C)C(C)(C)C	3839.3	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #6	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](O)[C@H]1O	3907.4	Semi standard non polar	33892256
Adenylylselenate,2TBDMS,isomer #7	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](O)[C@H]1O)[Si](C)(C)C(C)(C)C	3846.4	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C	4006.6	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C	3949.0	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)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[Si](C)(C)C(C)(C)C	5519.2	Standard polar	33892256
Adenylylselenate,3TBDMS,isomer #2	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](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3950.8	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #2	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](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4065.2	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #2	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](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5520.6	Standard polar	33892256
Adenylylselenate,3TBDMS,isomer #3	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](O[Si](C)(C)C(C)(C)C)[C@H]1O	3998.3	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #3	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](O[Si](C)(C)C(C)(C)C)[C@H]1O	4049.2	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #3	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](O[Si](C)(C)C(C)(C)C)[C@H]1O	5285.8	Standard polar	33892256
Adenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)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	3951.4	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)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	4138.7	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)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	5293.8	Standard polar	33892256
Adenylylselenate,3TBDMS,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](O)[C@H]1O[Si](C)(C)C(C)(C)C	3998.8	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,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](O)[C@H]1O[Si](C)(C)C(C)(C)C	4043.5	Standard non polar	33892256
Adenylylselenate,3TBDMS,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](O)[C@H]1O[Si](C)(C)C(C)(C)C	5313.4	Standard polar	33892256
Adenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](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	3951.1	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](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	4135.9	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](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	5309.1	Standard polar	33892256
Adenylylselenate,3TBDMS,isomer #7	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]1O)O[Se](=O)(=O)O	4012.4	Semi standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #7	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]1O)O[Se](=O)(=O)O	4120.8	Standard non polar	33892256
Adenylylselenate,3TBDMS,isomer #7	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]1O)O[Se](=O)(=O)O	5115.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylylselenate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2940000000-8da9fb1061152d8d9cc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylylselenate GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4923102000-45ab0e680c1e9cca633a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylylselenate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Adenylylselenate 10V, Positive-QTOF	splash10-002b-0239400000-9274ba8c2eddcf7cda72	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 20V, Positive-QTOF	splash10-000i-0903000000-b3aca12b8ccca273290b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 40V, Positive-QTOF	splash10-000i-0920000000-f693f982884b4dd43214	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 10V, Negative-QTOF	splash10-05ir-0941600000-aff3b2656094a681374e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 20V, Negative-QTOF	splash10-003r-3921100000-8a098bd0a058f4100b04	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 40V, Negative-QTOF	splash10-056r-9470000000-e126e179315a7f4a03c5	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 10V, Negative-QTOF	splash10-00di-0000900000-937135abb7086bbb2928	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 20V, Negative-QTOF	splash10-00fr-5009200000-eb05ac59708096c468c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 40V, Negative-QTOF	splash10-004j-9543100000-6ff78d0f1fd7ada5bf94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 10V, Positive-QTOF	splash10-004i-0100900000-f69ec8c6fa07284cc596	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 20V, Positive-QTOF	splash10-000i-0900000000-391960a7103d80a8fa72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylylselenate 40V, Positive-QTOF	splash10-000i-0900000000-ab3e8a89657b2d65d900	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

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

VMH ID

ADSEL

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
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenate	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
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenate	details

Showing metabocard for Adenylylselenate (HMDB0004112)

MOL for HMDB0004112 (Adenylylselenate)

3D MOL for HMDB0004112 (Adenylylselenate)

3D SDF for HMDB0004112 (Adenylylselenate)

3D-SDF for HMDB0004112 (Adenylylselenate)

PDB for HMDB0004112 (Adenylylselenate)

3D PDB for HMDB0004112 (Adenylylselenate)

SMILES for HMDB0004112 (Adenylylselenate)

INCHI for HMDB0004112 (Adenylylselenate)

Structure for HMDB0004112 (Adenylylselenate)

3D Structure for HMDB0004112 (Adenylylselenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions