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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:58:54 UTC

Update Date

2021-09-24 09:58:54 UTC

HMDB ID

HMDB0304464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

phosphoadenosine-5'-phosphosulfate

Description

Phosphoadenosine-5'-phosphosulfate, also known as paps or 3'-phosphonato-5'-adenylyl sulfate, is a member of the class of compounds known as purine ribonucleoside 3',5'-bisphosphates. Purine ribonucleoside 3',5'-bisphosphates are purine ribobucleotides with one phosphate group attached to 3' and 5' hydroxyl groups of the ribose moiety. Phosphoadenosine-5'-phosphosulfate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Phosphoadenosine-5'-phosphosulfate can be found in a number of food items such as cloves, abiyuch, cocoa bean, and jute, which makes phosphoadenosine-5'-phosphosulfate a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533007131517162D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  1  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 24  2  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END

HMDB0304464
     RDKit          3D
phosphoadenosine-5'-phosphosulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6278    2.8122   -0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.1517   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    2.0376   -1.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.4161   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.8833   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.9606    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.5978    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.5386    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.8786    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.5164    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.2076    1.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2787    0.3453    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6879    0.8442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4957   -0.4316    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.2288   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.0407   -1.7687 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0012   -0.1190   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.1791   -2.9308 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1091    1.5145   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.6564   -1.4680 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3093    1.9976   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.5659   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.5217   -0.9458 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4188   -1.8272    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899   -3.0510    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -3.8823   -1.0148 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1516   -5.3790   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.4116   -2.2875 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8533   -3.5581   -1.5331 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8814   -1.6536    1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9491   -2.4750    2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522    2.6783    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    3.4598   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.3512   -3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.6557    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.1427    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.7817    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.2899    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.4527    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.6066   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.8510    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -3.2693    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 24 40  1  6
 30 41  1  6
 31 42  1  0
M  CHG  4  18  -1  23  -1  28  -1  29  -1
M  END


  Mrv1533007131517162D          

 35 37  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -2.1097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1998   -3.2137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0347   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -2.6617    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
  7 27  1  1  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  2  0  0  0  0
 29 27  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 24  2  0  0  0  0
 31 28  1  0  0  0  0
  4 32  1  6  0  0  0
  6 33  1  1  0  0  0
  7 34  1  1  0  0  0
 10 35  1  6  0  0  0
M  CHG  4  17  -1  18  -1  20  -1  22  -1
M  END
> <DATABASE_ID>
HMDB0304464

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(COP([O-])(=O)OS([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GACDQMDRPRGCTN-KQYNXXCUSA-J

> <FORMULA>
C10H11N5O13P2S

> <MOLECULAR_WEIGHT>
503.23

> <EXACT_MASS>
502.957124924

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.296019075198956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[(sulfonatooxy)phosphinato]oxy}methyl)oxolan-3-yl phosphate

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-5.749069728913168

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.8551620148625219

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0728496762866238

> <JCHEM_PKA_STRONGEST_BASIC>
4.939350726628674

> <JCHEM_POLAR_SURFACE_AREA>
287.29

> <JCHEM_REFRACTIVITY>
90.44639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PAPS

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304464
     RDKit          3D
phosphoadenosine-5'-phosphosulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6278    2.8122   -0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.1517   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    2.0376   -1.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.4161   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.8833   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.9606    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.5978    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.5386    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.8786    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.5164    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.2076    1.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2787    0.3453    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6879    0.8442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4957   -0.4316    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.2288   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.0407   -1.7687 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0012   -0.1190   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.1791   -2.9308 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1091    1.5145   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.6564   -1.4680 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3093    1.9976   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.5659   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.5217   -0.9458 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4188   -1.8272    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899   -3.0510    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -3.8823   -1.0148 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1516   -5.3790   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.4116   -2.2875 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8533   -3.5581   -1.5331 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8814   -1.6536    1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9491   -2.4750    2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522    2.6783    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    3.4598   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.3512   -3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.6557    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.1427    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.7817    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.2899    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.4527    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.6066   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.8510    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -3.2693    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 24 40  1  6
 30 41  1  6
 31 42  1  0
M  CHG  4  18  -1  23  -1  28  -1  29  -1
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   30  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   31  S   UNK     0      -3.231  -7.662   0.000  0.00  0.00           S+0
HETATM   32  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1    4   25                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    7   26   32                                             
CONECT    5    8    9   14                                                  
CONECT    6    7   10   16   33                                             
CONECT    7    4    6   27   34                                             
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    6   15   26   35                                             
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    6                                                            
CONECT   17   29                                                            
CONECT   18   29                                                            
CONECT   19   29                                                            
CONECT   20   30                                                            
CONECT   21   30                                                            
CONECT   22   31                                                            
CONECT   23   31                                                            
CONECT   24   31                                                            
CONECT   25    1   30                                                       
CONECT   26    4   10                                                       
CONECT   27    7   29                                                       
CONECT   28   30   31                                                       
CONECT   29   17   18   19   27                                             
CONECT   30   20   21   25   28                                             
CONECT   31   22   23   24   28                                             
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0304464
HETATM    1  N1  UNL     1      -5.628   2.812  -0.444  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.406   2.152  -0.699  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.901   2.038  -1.928  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.745   1.416  -2.192  1.00  0.00           C  
HETATM    5  N3  UNL     1      -2.064   0.883  -1.163  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.513   0.961   0.100  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.691   1.598   0.343  1.00  0.00           C  
HETATM    8  N4  UNL     1      -3.910   1.539   1.647  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.892   0.879   2.212  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.019   0.516   1.254  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.799  -0.208   1.461  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.279   0.345   0.729  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.209  -0.688   0.844  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.496  -0.432   0.152  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.409  -0.229  -1.200  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.981   0.041  -1.769  1.00  0.00           P  
HETATM   17  O3  UNL     1       5.001  -0.119  -0.694  1.00  0.00           O  
HETATM   18  O4  UNL     1       4.282  -1.179  -2.931  1.00  0.00           O1-
HETATM   19  O5  UNL     1       4.109   1.514  -2.578  1.00  0.00           O  
HETATM   20  S1  UNL     1       4.682   2.656  -1.468  1.00  0.00           S  
HETATM   21  O6  UNL     1       5.309   1.998  -0.285  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.681   3.566  -2.115  1.00  0.00           O  
HETATM   23  O8  UNL     1       3.325   3.522  -0.946  1.00  0.00           O1-
HETATM   24  C9  UNL     1       0.419  -1.827   0.291  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.990  -3.051   0.377  1.00  0.00           O  
HETATM   26  P2  UNL     1       1.252  -3.882  -1.015  1.00  0.00           P  
HETATM   27  O10 UNL     1       1.152  -5.379  -0.889  1.00  0.00           O  
HETATM   28  O11 UNL     1       0.241  -3.412  -2.288  1.00  0.00           O1-
HETATM   29  O12 UNL     1       2.853  -3.558  -1.533  1.00  0.00           O1-
HETATM   30  C10 UNL     1      -0.881  -1.654   1.019  1.00  0.00           C  
HETATM   31  O13 UNL     1      -0.949  -2.475   2.117  1.00  0.00           O  
HETATM   32  H1  UNL     1      -6.152   2.678   0.443  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.045   3.460  -1.144  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.376   1.351  -3.222  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.765   0.656   3.283  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.491  -0.143   2.528  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.417  -0.782   1.933  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.170  -1.290   0.331  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.996   0.453   0.597  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.224  -1.607  -0.783  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.766  -1.851   0.386  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.486  -3.269   1.956  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   35
CONECT   10   11
CONECT   11   12   30   36
CONECT   12   13
CONECT   13   14   24   37
CONECT   14   15   38   39
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   19   20
CONECT   20   21   21   22   22
CONECT   20   23
CONECT   24   25   30   40
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   30   31   41
CONECT   31   42
END

HMDB0304464
     RDKit          3D
phosphoadenosine-5'-phosphosulfate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6278    2.8122   -0.4442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    2.1517   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    2.0376   -1.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.4161   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.8833   -1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.9606    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.5978    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    1.5386    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.8786    2.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.5164    1.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -0.2076    1.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2787    0.3453    0.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -0.6879    0.8442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4957   -0.4316    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -0.2288   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.0407   -1.7687 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0012   -0.1190   -0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -1.1791   -2.9308 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1091    1.5145   -2.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.6564   -1.4680 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.3093    1.9976   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    3.5659   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    3.5217   -0.9458 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.4188   -1.8272    0.2910 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899   -3.0510    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -3.8823   -1.0148 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1516   -5.3790   -0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -3.4116   -2.2875 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8533   -3.5581   -1.5331 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8814   -1.6536    1.0192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9491   -2.4750    2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522    2.6783    0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    3.4598   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759    1.3512   -3.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    0.6557    3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.1427    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.7817    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -1.2899    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958    0.4527    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.6066   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.8510    0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -3.2693    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  2  0
 20 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 24 30  1  0
 30 31  1  0
  7  2  1  0
 30 11  1  0
 10  6  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  9 35  1  0
 11 36  1  1
 13 37  1  1
 14 38  1  0
 14 39  1  0
 24 40  1  6
 30 41  1  6
 31 42  1  0
M  CHG  4  18  -1  23  -1  28  -1  29  -1
M  END

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Synonyms

Value	Source
3'-Phosphoadenylyl sulfate	ChEBI
3'-Phosphonato-5'-adenylyl sulfate	ChEBI
3'-Phosphonato-5'-adenylyl sulfate tetraanion	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanion	ChEBI
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)	ChEBI
PAPS	ChEBI
PAPS tetraanion	ChEBI
PAPS(4-)	ChEBI
3'-Phosphoadenylyl sulfuric acid	Generator
3'-Phosphoadenylyl sulphate	Generator
3'-Phosphoadenylyl sulphuric acid	Generator
3'-Phosphonato-5'-adenylyl sulfuric acid	Generator
3'-Phosphonato-5'-adenylyl sulphate	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid	Generator
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanion	Generator
3'-Phosphonato-5'-adenylyl sulphate tetraanion	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanion	Generator
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)	Generator
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)	Generator
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)	Generator
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)	Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)	Generator
Phosphoadenosine phosphosulfate	MeSH
Phosphosulfate, phosphoadenosine	MeSH
Adenosine-3'-phosphate-5'-phosphosulfate	MeSH
Adenosine 3' phosphate 5' phosphosulfate	MeSH
Phosphoadenosine-5'-phosphosulfuric acid	Generator
Phosphoadenosine-5'-phosphosulphate	Generator
Phosphoadenosine-5'-phosphosulphuric acid	Generator

Chemical Formula

C₁₀H₁₁N₅O₁₃P₂S

Average Molecular Weight

503.23

Monoisotopic Molecular Weight

502.957124924

IUPAC Name

(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[(sulfonatooxy)phosphinato]oxy}methyl)oxolan-3-yl phosphate

Traditional Name

PAPS

CAS Registry Number

Not Available

SMILES

[H][C@]1(COP([O-])(=O)OS([O-])(=O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-4/t4-,6-,7-,10-/m1/s1

InChI Key

GACDQMDRPRGCTN-KQYNXXCUSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Isoprenoid phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-7025 )

Ontology

Not Available

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

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.04	ALOGPS
logP	-5.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	287.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.45 m³·mol⁻¹	ChemAxon
Polarizability	38.3 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
AllCCS	[M+H]+	196.609	32859911
AllCCS	[M+H-H2O]+	194.546	32859911
AllCCS	[M+Na]+	199.032	32859911
AllCCS	[M+NH4]+	198.495	32859911
AllCCS	[M-H]-	175.251	32859911
AllCCS	[M+Na-2H]-	174.188	32859911
AllCCS	[M+HCOO]-	173.177	32859911
DeepCCS	[M-2H]-	219.419	30932474
DeepCCS	[M+Na]+	193.775	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C	3369.1	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C	3868.0	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C	5696.1	Standard polar	33892256
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C	3403.0	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C	3988.8	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TMS,isomer #2	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C	5582.8	Standard polar	33892256
phosphoadenosine-5'-phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3368.1	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4058.8	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5132.1	Standard polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C(C)(C)C	3727.9	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C(C)(C)C	4406.8	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O[Si](C)(C)C(C)(C)C	5620.2	Standard polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C(C)(C)C	3771.0	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C(C)(C)C	4454.0	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OS(=O)(=O)[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)[Si](C)(C)C(C)(C)C	5423.4	Standard polar	33892256
phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3872.9	Semi standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4758.1	Standard non polar	33892256
phosphoadenosine-5'-phosphosulfate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])OS(=O)(=O)[O-])O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5067.4	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB031110

KNApSAcK ID

Not Available

Chemspider ID

26331128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

58339

Food Biomarker Ontology

Not Available

VMH ID

Not Available

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

Showing metabocard for phosphoadenosine-5'-phosphosulfate (HMDB0304464)

MOL for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

3D MOL for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

3D SDF for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

3D-SDF for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

PDB for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

3D PDB for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

SMILES for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

INCHI for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

Structure for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

3D Structure for HMDB0304464 (phosphoadenosine-5'-phosphosulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized