MiMeDB: Showing metabocard for Adenosine 3',5'-diphosphate (MMDBc0029465)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:19:29 UTC

Update Date

2024-04-30 19:35:41 UTC

Metabolite ID

MMDBc0029465

Metabolite Identification

Common Name

Adenosine 3',5'-diphosphate

Description

Adenosine 3', 5'-diphosphate or PAP is a nucleotide that is closely related to ADP. It has two phosphate groups attached to the 5' and 3' positions of the pentose sugar ribose (instead of pyrophosphoric acid at the 5' position, as found in ADP), and the nucleobase adenine. PAP is converted to 3'-phosphoadenosine 5'-phosphosulfate (PAPS) by Sulfotransferase and then back to PAP after the sulfotransferase reaction. Sulfotransferase (STs) catalyze the transfer reaction of the sulfate group from the ubiquitous donor 3'-phosphoadenosine 5'-phosphosulfate (PAPS) to an acceptor group of numerous substrates. This reaction, often referred to as sulfuryl transfer, sulfation, or sulfonation plays a key role in various biological processes such as cell communication, growth and development, and defense. (HMDB) PAP is involved in sulfur metabolism in E. coli, and can be converted into AMP and subsequently ADP by enzymes. (PMID 10939241 )

Structure

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


  Mrv1652308122017462D          

 27 29  0  0  0  0            999 V2000
 9999.2872 9998.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.587510000.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3025 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.017510000.1247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.606310000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7325 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.430810000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.705410000.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4505 9999.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0026 9998.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8095 9999.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0645 9999.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.512410000.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.818110000.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.732010000.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.925110001.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.153310000.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.199910000.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5325 9999.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7874 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6124 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.8673 9999.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0974 9998.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9178 9998.3547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.8330 9999.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4019 9997.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5852 9998.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20  1  1  1  0  0  0
 22  2  1  6  0  0  0
 19 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 23  1  1  0  0  0
M  END

HMDB0000061
     RDKit          3D
Adenosine 3',5'-diphosphate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6052   -1.5860    1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.9526    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895   -0.3154   -0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.2686   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    0.2268   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.3892   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.9943    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.5433    1.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.2902    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.5843   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.1205   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5394   -0.8395   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0472   -0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3620   -0.6582    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.8138   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.5728    0.8012 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1204   -2.8235    2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.6032    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -4.0055    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.2458   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8185    2.2443   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    3.0629    0.7373 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7765    2.9433    0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    4.7152    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    2.4185    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3427   -1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1049    1.8595   -2.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -2.5319    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.0706    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.7847   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6329    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.2605   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1761   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8358    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.0685    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.7148    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -4.1679   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.0988    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    4.9661   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    3.1316    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.9070   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.8936   -2.6942 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
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 20 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  6
 13 33  1  6
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
 24 39  1  0
 25 40  1  0
 26 41  1  1
 27 42  1  0
M  END


  Mrv1652308122017462D          

 27 29  0  0  0  0            999 V2000
 9999.2872 9998.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.587510000.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3025 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.017510000.1247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.606310000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.7325 9999.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.430810000.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.705410000.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4505 9999.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0026 9998.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8095 9999.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0645 9999.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.512410000.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.818110000.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.732010000.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.925110001.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.153310000.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.199910000.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5325 9999.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7874 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.6124 9998.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.8673 9999.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0974 9998.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.9178 9998.3547    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10001.8330 9999.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4019 9997.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5852 9998.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 15 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20  1  1  1  0  0  0
 22  2  1  6  0  0  0
 19 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 23  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029465

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WHTCPDAXWFLDIH-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.284901391907525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-4.800569399208871

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3803079575190602

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7047720713348022

> <JCHEM_PKA_STRONGEST_BASIC>
3.9159304731893356

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-bisphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000061
     RDKit          3D
Adenosine 3',5'-diphosphate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6052   -1.5860    1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.9526    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895   -0.3154   -0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.2686   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    0.2268   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.3892   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.9943    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.5433    1.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.2902    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.5843   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.1205   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5394   -0.8395   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0472   -0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3620   -0.6582    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.8138   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.5728    0.8012 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1204   -2.8235    2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.6032    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -4.0055    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.2458   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8185    2.2443   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    3.0629    0.7373 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7765    2.9433    0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    4.7152    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    2.4185    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3427   -1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1049    1.8595   -2.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -2.5319    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.0706    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.7847   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6329    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.2605   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1761   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8358    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.0685    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.7148    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -4.1679   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.0988    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    4.9661   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    3.1316    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.9070   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.8936   -2.6942 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
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 20 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  6
 13 33  1  6
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
 24 39  1  0
 25 40  1  0
 26 41  1  1
 27 42  1  0
M  END

HEADER    PROTEIN                                 12-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-AUG-20         0                                  
HETATM    1  O   UNK     0    8665.3368663.437   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8669.6308666.899   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8670.9658666.127   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0    8672.2998666.899   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0    8671.5328668.234   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8673.6348666.127   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8673.0718668.234   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8660.5178667.096   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8660.0418665.632   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0    8661.0728664.487   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8662.5788664.807   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8663.0548666.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.0238667.417   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0    8664.4608666.898   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    8664.3008668.430   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    8662.7948668.750   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0    8659.4868668.241   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0    8667.0408667.049   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8665.7948666.144   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.2708664.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.8108664.679   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.2868666.144   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8668.7158663.433   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0    8670.2478663.595   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0    8670.0888665.125   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0    8671.1508662.349   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8671.4928664.500   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    3   22                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8   13    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   13   11   14                                                  
CONECT   13   12    8   16                                                  
CONECT   14   15   12   19                                                  
CONECT   15   16   14                                                       
CONECT   16   15   13                                                       
CONECT   17    8                                                            
CONECT   18   19   22                                                       
CONECT   19   20   18   14                                                  
CONECT   20   19   21    1                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18    2                                                  
CONECT   23   24   21                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0000061
HETATM    1  N1  UNL     1      -5.605  -1.586   1.474  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.976  -0.953   0.352  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.689  -0.315  -0.591  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.083   0.269  -1.629  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.758   0.227  -1.743  1.00  0.00           N  
HETATM    6  C3  UNL     1      -2.968  -0.389  -0.844  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.622  -0.994   0.235  1.00  0.00           C  
HETATM    8  N4  UNL     1      -2.660  -1.543   1.000  1.00  0.00           N  
HETATM    9  C5  UNL     1      -1.467  -1.290   0.423  1.00  0.00           C  
HETATM   10  N5  UNL     1      -1.645  -0.584  -0.707  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.612  -0.120  -1.607  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.539  -0.840  -1.447  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.536  -0.047  -0.968  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.362  -0.658   0.128  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.952  -1.814  -0.371  1.00  0.00           O  
HETATM   16  P1  UNL     1       3.908  -2.573   0.801  1.00  0.00           P  
HETATM   17  O3  UNL     1       3.120  -2.824   2.080  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.235  -1.603   1.239  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.497  -4.006   0.146  1.00  0.00           O  
HETATM   20  C9  UNL     1       0.897   1.246  -0.461  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.818   2.244  -0.646  1.00  0.00           O  
HETATM   22  P2  UNL     1       2.255   3.063   0.737  1.00  0.00           P  
HETATM   23  O7  UNL     1       3.777   2.943   0.878  1.00  0.00           O  
HETATM   24  O8  UNL     1       1.915   4.715   0.654  1.00  0.00           O  
HETATM   25  O9  UNL     1       1.589   2.418   2.136  1.00  0.00           O  
HETATM   26  C10 UNL     1      -0.290   1.343  -1.397  1.00  0.00           C  
HETATM   27  O10 UNL     1       0.105   1.859  -2.631  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.015  -2.532   1.351  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.624  -1.071   2.362  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.669   0.785  -2.392  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.533  -1.633   0.855  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.941  -0.260  -2.678  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.243   0.176  -1.812  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.777  -0.836   1.052  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.201   0.068   0.332  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.988  -1.715   0.626  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.152  -4.168  -0.764  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.554   1.099   0.563  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.618   4.966  -0.249  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.145   3.132   2.660  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.123   1.907  -0.943  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.098   1.894  -2.694  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   20   33
CONECT   14   15   34   35
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   36
CONECT   19   37
CONECT   20   21   26   38
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   39
CONECT   25   40
CONECT   26   27   41
CONECT   27   42
END

HMDB0000061
     RDKit          3D
Adenosine 3',5'-diphosphate
 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.6052   -1.5860    1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760   -0.9526    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6895   -0.3154   -0.5912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831    0.2686   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    0.2268   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -0.3892   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225   -0.9943    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -1.5433    1.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.2902    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.5843   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115   -0.1205   -1.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5394   -0.8395   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0472   -0.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3620   -0.6582    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.8138   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -2.5728    0.8012 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1204   -2.8235    2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -1.6032    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -4.0055    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.2458   -0.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8185    2.2443   -0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    3.0629    0.7373 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7765    2.9433    0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    4.7152    0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    2.4185    2.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3427   -1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1049    1.8595   -2.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150   -2.5319    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -1.0706    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    0.7847   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -1.6329    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -0.2605   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1761   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8358    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    0.0685    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -1.7148    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -4.1679   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.0988    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    4.9661   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    3.1316    2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.9070   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.8936   -2.6942 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
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 20 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  6
 13 33  1  6
 14 34  1  0
 14 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
 24 39  1  0
 25 40  1  0
 26 41  1  1
 27 42  1  0
M  END

Synonyms

Value	Source
3'-Phosphoadenylate	ChEBI
Adenosine 3',5'-bisphosphate	ChEBI
PAP	ChEBI
Phosphoadenosine phosphate	ChEBI
3'-Phosphoadenylic acid	Generator
Adenosine 3',5'-bisphosphoric acid	Generator
Phosphoadenosine phosphoric acid	Generator
Adenosine 3',5'-diphosphoric acid	Generator
3'-Phosphoryl-AMP	HMDB
3,5-ADP	HMDB
3,5-Diphosphoadenosine	HMDB
3-Phosphoadenosine 5-phosphate	HMDB
5-(Dihydrogen phosphate) 3-adenylate	HMDB
5-(Dihydrogen phosphate)3'-adenylic acid	HMDB
Adenosine 3,5-bis	HMDB
Adenosine 3,5-bisphosphate	HMDB
Adenosine 3'-phosphate-5'-phosphate, disodium salt	HMDB
3'-Phosphoadenosine 5'-phosphate	HMDB
Adenosine 3'-phosphate-5'-phosphate, monosodium salt	HMDB
3',5'-ADP	HMDB
Adenosine 3'-phosphate-5'-phosphate	HMDB

Molecular Formula

C₁₀H₁₅N₅O₁₀P₂

Average Mass

427.2011

Monoisotopic Mass

427.029414749

IUPAC Name

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

Traditional Name

adenosine 3',5'-bisphosphate

CAS Registry Number

1053-73-2

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

InChI Key

WHTCPDAXWFLDIH-KQYNXXCUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside 3',5'-bisphosphates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

adenosine bisphosphate (CHEBI:17985 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.33 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9332100000-c2cf1343058e5c460684	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9141400000-8e8cf251eecd6d39cf02	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-000i-0913100000-4559e980fc823f06cda1	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-000i-0910000000-164b37f4075a5627b64d	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-000i-1900000000-0f28c9a19c771609202d	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-003r-3900000000-fc11f9ff14bc678ffb89	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-057i-2913300000-fdb650a7ed3a1d7dc119	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9700000000-e0ed082bd1249fa162f6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-a2612ac21c9094d3d4b1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0900000000-a48b75d77591f32a31a6	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0910000000-164b37f4075a5627b64d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0913100000-5a86462d5152e2e074f0	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0101900000-c682799b7471e544d5a7	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0902300000-77268ef9fe8672f81e9f	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-6986eb10675f363acf42	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-493254661a51349997bd	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-7801900000-b4b0af4deca129a6a12c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9800000000-4a1ffcf05d9938fe121e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-fb4a5bf16d0e5bcaa1e0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-63709bad7395f9f33acc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900100000-1be0541745ea8310e717	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-4901000000-46fabb89b3c8f5f65bc8	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000900000-e292158e80c5681369df	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-0923500000-c2fa14d2158399b30f0c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-1779000000-aed0b018efcf2528cabd	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-16	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Golgi apparatus

Biospecimen Locations

Brain
Cellular Cytoplasm
Feces
Liver
Placenta

Tissue Locations

Brain
Liver
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191790	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	Unknown	P22413	Homo sapiens
MMDBp0191865	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	Unknown	O14638	Homo sapiens
MMDBp0191956	Carbohydrate sulfotransferase 11	Enzyme	Q9NPF2	Homo sapiens
MMDBp0191957	Carbohydrate sulfotransferase 3	Enzyme	Q7LGC8	Homo sapiens
MMDBp0191958	Carbohydrate sulfotransferase 13	Enzyme	Q8NET6	Homo sapiens
MMDBp0191959	Carbohydrate sulfotransferase 12	Enzyme	Q9NRB3	Homo sapiens
MMDBp0191988	Galactosylceramide sulfotransferase	Enzyme	Q99999	Homo sapiens
MMDBp0192008	Heparan sulfate glucosamine 3-O-sulfotransferase 3B1	Enzyme	Q9Y662	Homo sapiens
MMDBp0192009	Heparan sulfate glucosamine 3-O-sulfotransferase 3A1	Enzyme	Q9Y663	Homo sapiens
MMDBp0192010	Sulfotransferase 1A1	Enzyme	P50225	Homo sapiens
MMDBp0192011	3'(2'),5'-bisphosphate nucleotidase 1	Unknown	O95861	Homo sapiens
MMDBp0192012	Heparan sulfate glucosamine 3-O-sulfotransferase 1	Enzyme	O14792	Homo sapiens
MMDBp0192014	Estrogen sulfotransferase	Enzyme	P49888	Homo sapiens
MMDBp0192015	Bile salt sulfotransferase	Enzyme	Q06520	Homo sapiens
MMDBp0192016	Carbohydrate sulfotransferase 1	Enzyme	O43916	Homo sapiens
MMDBp0192017	Heparan sulfate glucosamine 3-O-sulfotransferase 4	Enzyme	Q9Y661	Homo sapiens
MMDBp0192018	Sulfotransferase 1A2	Enzyme	P50226	Homo sapiens
MMDBp0192019	Heparan sulfate glucosamine 3-O-sulfotransferase 5	Enzyme	Q8IZT8	Homo sapiens
MMDBp0192020	Heparan sulfate glucosamine 3-O-sulfotransferase 2	Enzyme	Q9Y278	Homo sapiens
MMDBp0192022	Protein-tyrosine sulfotransferase 2	Enzyme	O60704	Homo sapiens
MMDBp0192023	Sulfotransferase family cytosolic 2B member 1	Enzyme	O00204	Homo sapiens
MMDBp0192024	Sulfotransferase 1A3/1A4	Enzyme	P50224	Homo sapiens
MMDBp0192354	Carbohydrate sulfotransferase 7	Enzyme	Q9NS84	Homo sapiens
MMDBp0193585	Carbohydrate sulfotransferase 14	Enzyme	Q8NCH0	Homo sapiens
MMDBp0193759	Heparan-sulfate 6-O-sulfotransferase 1	Enzyme	O60243	Homo sapiens
MMDBp0193799	Heparan-sulfate 6-O-sulfotransferase 2	Enzyme	Q96MM7	Homo sapiens
MMDBp0193903	Heparan-sulfate 6-O-sulfotransferase 3	Enzyme	Q8IZP7	Homo sapiens
MMDBp0194055	Carbohydrate sulfotransferase 15	Enzyme	Q7LFX5	Homo sapiens
MMDBp0195499	Inositol monophosphatase 3	Unknown	Q9NX62	Homo sapiens
MMDBp0196020	Tyrosylprotein sulfotransferase 1	Enzyme	A4D2M0	Homo sapiens
MMDBp0196643	L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Enzyme	Q9NRN7	Homo sapiens
MMDBp0196847	Heparan sulfate glucosamine 3-O-sulfotransferase 6	Unknown	Q96QI5
MMDBp0196907	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 1	Unknown	P52848
MMDBp0196908	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 2	Unknown	P52849
MMDBp0196909	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 3	Unknown	O95803
MMDBp0196910	Bifunctional heparan sulfate N-deacetylase/N-sulfotransferase 4	Unknown	Q9H3R1
MMDBp0196981	Sulfotransferase 1C3	Unknown	Q6IMI6
MMDBp0196982	Sulfotransferase 6B1	Unknown	Q6IMI4
MMDBp0196995	Protein-tyrosine sulfotransferase 1	Unknown	O60507

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000001	Phosphoadenosine phosphosulfate	Adenosine 3',5'-diphosphate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	P-Cresol Sulfate Formation from P-Cresol	VMH	19667173 22306194
MMDBr0000038	2-Aminoacrylic acid	Cysteic acid	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	2-Aminoacrylate Sulfotransferase	VMH	3346220 6351723
MMDBr0000102	4-Nitrophenol	4-Nitrophenyl sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	4-Nitrophenol Sulfotransferase	VMH	11535246 15293241
MMDBr0000108	Dihydrotestosterone	5a-Dihydrotestosterone sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	5Alpha-Dihydrotestosterone Sulfotransferase	VMH	1588921 16399349
MMDBr0000481	Cholesterol	Cholesterol sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	Steroid Sulfotransferase	VMH	12145317 9799594
MMDBr0000676	Dehydroepiandrosterone	Dehydroepiandrosterone sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	Dehydroepiandrosterone Sulfotransferase	VMH; KEGG	11535246 1588921
MMDBr0000815	Dopamine	Dopamine 3-O-sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Dopamine Sulfotransferase	VMH	11535246 15293241
MMDBr0000878	Estrone	Estrone sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Estrogen Sulfotransferase	VMH	11535246 8185618
MMDBr0001776	Norepinephrine	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	Norepinephrine Sulfotransferase	VMH	11535246 15293241
MMDBr0001892	Adenosine 3',5'-diphosphate	Adenosine 3',5'-diphosphate	Not Available	Adenosine 3', 5'-Bisphosphate Golgi Transport	VMH	30371894
MMDBr0001990	Phosphoadenosine phosphosulfate	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	Steroid Sulfotransferase	VMH	12145317 9799594
MMDBr0002272	Phosphoadenosine phosphosulfate	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Triiodothyronine Sulfotransferase	VMH	11535246 15293241
MMDBr0002283	Phosphoadenosine phosphosulfate	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	Testosterone Sulfotransferase	VMH	1588921 16399349
MMDBr0002294	Phosphoadenosine phosphosulfate	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Tyramine Sulfotransferase	VMH	11535246 15293241
MMDBr0003899	3,3-Diiodo-L-Thyronine	3,3-Diiodo-L-Thyronine 4-O-Sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	RE0912C	VMH	10199779 11397879 12039030 8767510 9463486
MMDBr0004344	Galactosylsphingosine	Psychosine sulfate	Galactose-3-o-sulfotransferase 1	Galactosylceramide Sulfotransferase	VMH	1330860
MMDBr0004345	Galactosylsphingosine	Psychosine sulfate	Galactose-3-o-sulfotransferase 1	Galactosylceramide Sulfotransferase	VMH	1330860
MMDBr0004346	Galactosyl Glucosyl Ceramide	Lactosylceramide Sulfate	Galactose-3-o-sulfotransferase 1	Galactosylceramide Sulfotransferase	VMH	1330860
MMDBr0006119	Chenodeoxycholic acid	Hydrogen Ion	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	Formation of Sulfochenodeoxycholate	VMH	30371894
MMDBr0006123	Lithocholic acid glycine conjugate	Hydrogen Ion	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	Formation of Sulfoglycolithocholate	VMH	30371894
MMDBr0006124	Lithocholyltaurine	Hydrogen Ion	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	Taurolithocholic Acid 3-Sulfate	VMH	30371894
MMDBr0007278	Water	Adenosine monophosphate	Not Available	3', 5'-Bisphosphate Nucleotidase	VMH; KEGG	30371894
MMDBr0008466	Menaquinol 8	Hydrogen Ion	Not Available	Adenosine phosphosulfate reductase (Menaquinol)	VMH	30371894
MMDBr0009062	Dopamine	Dopamine 4-sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 1	Dopamine 4-O-Sulfotransferase	VMH	30371894
MMDBr0009138	Adenosine 3',5'-diphosphate	Adenosine 3',5'-diphosphate	Not Available	Adenosine 3', 5'-Bisphosphate Lysosome Transport	VMH	30371894
MMDBr0009618	17a-Hydroxypregnenolone	17Alpha-Hydroxypregnenolone Sulfate	Sulfotransferase family, cytosolic, 2b, member 1	Alcohol Sulfotransferase	VMH	30371894
MMDBr0010428	Reverse-triiodthyronine	Hydrogen Ion	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	HMR_6838	VMH	30371894
MMDBr0010432	3,5-Diiodo-L-Thyronine	3,5-Diiodo-L-Thyronine 4-O-Sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	HMR_6844	VMH	30371894
MMDBr0010435	3-Monoiodo-L-Thyronine	3-Monoiodo-L-Thyronine 4-O-Sulfate	Sulfotransferase family, cytosolic, 1a, phenol-preferring, member 3	HMR_6850	VMH	30371894
MMDBr0010508	7-Hydroxymethyl-12-methylbenz[a]anthracene	7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	3'-Phosphoadenylyl-Sulfate:7-Hydroxymethyl-12-Methylbenz[A]Anthracene Sulfotransferase	VMH; KEGG	30371894
MMDBr0010561	3'-Phosphoadenylylselenate	Hydrogen Ion	Not Available	HMR_7130	VMH; KEGG	30371894
MMDBr0010567	Cyclic pyranopterin monophosphate	Molybdopterin	Molybdenum cofactor synthesis 2	Thiocarboxylated Molybdopterin Synthase:Cyclic Pyranopterin Phosphate Sulfurtransferase	VMH; KEGG	30371894
MMDBr0010991	2-Demethylmenaquinol 8	2-Demethylmenaquinone 8	Not Available	Adenosine phosphosulfate reductase (2-demethylmenaquinone)	VMH	30371894
MMDBr0012402	Deoxycholic acid glycine conjugate	Glycodeoxycholic acid 3-sulfate	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	Glycodeoxycholic acid sulfotransferase	VMH	30371894
MMDBr0012417	Ursodeoxycholic acid	Hydrogen Ion	Sulfotransferase family, cytosolic, 2a, dehydroepiandrosterone (dhea)-preferring, member 1	Ursodeoxycholic acid sulfotransferase	VMH	30371894
MMDBr0012519	Adenosine 3',5'-diphosphate	Adenosine 3',5'-diphosphate	Not Available	PAPitr	VMH	30371894
MMDBr0012651	Coenzyme A	Hydrogen Ion	Not Available	Acyl Carrier Protein Synthase	VMH	30371894
MMDBr0012845	Adenosine 3',5'-diphosphate	Adenosine monophosphate	3'(2'),5'-bisphosphate nucleotidase CysQ	Dephosphorylation; Hydrolysis of nucleotide	RHEA	34755880
MMDBr0015735	Phosphoadenosine phosphosulfate	A47934	Desulfo-A47934 sulfotransferase	Sulfonation	RHEA	34755880
MMDBr0015806	Phosphoadenosine phosphosulfate	2-O-sulfo-alpha,alpha-trehalose	Trehalose 2-sulfotransferase	Sulfonation	RHEA	34755880
MMDBr0016497	Water	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0016498	Water	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0017543	oleoyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0017544	oleoyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0017545	Arachidonyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0017546	Arachidonyl-CoA	Adenosine 3',5'-diphosphate	Acyl-coenzyme A diphosphatase fit1	Dephosphorylation	RHEA	34755880
MMDBr0018243	Phosphoadenosine phosphosulfate	Sulfite	Phosphoadenosine 5'-phosphosulfate reductase	Reduction	PathBank	31602464
MMDBr0018552	Phosphoadenosine phosphosulfate	Sulfite	Phosphoadenosine 5'-phosphosulfate reductase	Reduction	PathBank	31602464
MMDBr0019932	Phosphoadenosine phosphosulfate	Sulfite	Phosphoadenosine phosphosulfate reductase	Reduction	PathBank	31602464
MMDBr0024392	Hydrogen Ion	L-Cysteine	Phosphoadenosine 5'-phosphosulfate reductase	Reduction	RHEA	34755880
MMDBr0024401	L-Serine	Hydrogen Ion	Holo-[acyl-carrier-protein] synthase	Dehydrogenation; Synthesis	RHEA	34755880
MMDBr0025218	L-Serine	Hydrogen Ion	Enterobactin synthase component D	Synthesis	RHEA	34755880
MMDBr0025296	L-Serine	Hydrogen Ion	Enterobactin synthase component D	Synthesis	RHEA	34755880
MMDBr0026081	Adenosine 3',5'-diphosphate	Adenosine monophosphate	5'-3' exoribonuclease	5S, 16S and 23S rRNA 5'-end maturation; Dephosphorylation	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	189	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Human subgingival plaque; Human saliva	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	392	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool	Metabolic reconstruction
Bacteria	Actinobacteria	135	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	6	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	6	Human feces; Human saliva	Unknown
Bacteria	Deinococcus-thermus	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Animal	Chondrus crispus	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant		FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant		FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						HMDB
Human Cellular cytoplasm	Detected and Quantified	137	uM	Adult (>18 years old)	Both	Normal	HMDB	7877593
Human Brain	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000061

DrugBank ID

DB01812

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159296

PDB ID

Not Available

ChEBI ID

17985

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Traut TW: Physiological concentrations of purines and pyrimidines. Mol Cell Biochem. 1994 Nov 9;140(1):1-22. doi: 10.1007/BF00928361. [PubMed:7877593 ]
Russo N, Acharya KR, Vallee BL, Shapiro R: A combined kinetic and modeling study of the catalytic center subsites of human angiogenin. Proc Natl Acad Sci U S A. 1996 Jan 23;93(2):804-8. doi: 10.1073/pnas.93.2.804. [PubMed:8570639 ]
Lewis AJ, Otake Y, Walle UK, Walle T: Sulphonation of N-hydroxy-2-acetylaminofluorene by human dehydroepiandrosterone sulphotransferase. Xenobiotica. 2000 Mar;30(3):253-61. doi: 10.1080/004982500237640. [PubMed:10752640 ]
Gasmi L, McLennan AG: The mouse Nudt7 gene encodes a peroxisomal nudix hydrolase specific for coenzyme A and its derivatives. Biochem J. 2001 Jul 1;357(Pt 1):33-8. doi: 10.1042/0264-6021:3570033. [PubMed:11415433 ]
Turner NA, Moake JL, McIntire LV: Blockade of adenosine diphosphate receptors P2Y(12) and P2Y(1) is required to inhibit platelet aggregation in whole blood under flow. Blood. 2001 Dec 1;98(12):3340-5. doi: 10.1182/blood.v98.12.3340. [PubMed:11719372 ]
Leonidas DD, Chavali GB, Oikonomakos NG, Chrysina ED, Kosmopoulou MN, Vlassi M, Frankling C, Acharya KR: High-resolution crystal structures of ribonuclease A complexed with adenylic and uridylic nucleotide inhibitors. Implications for structure-based design of ribonucleolytic inhibitors. Protein Sci. 2003 Nov;12(11):2559-74. doi: 10.1110/ps.03196603. [PubMed:14573867 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Adenosine 3',5'-diphosphate (MMDBc0029465)

MOL for #<Metabolite:0x00007fa4ec220590>

3D MOL for #<Metabolite:0x00007fa4ec220590>

3D SDF for #<Metabolite:0x00007fa4ec220590>

3D-SDF for #<Metabolite:0x00007fa4ec220590>

PDB for #<Metabolite:0x00007fa4ec220590>

3D PDB for #<Metabolite:0x00007fa4ec220590>

SMILES for #<Metabolite:0x00007fa4ec220590>

INCHI for #<Metabolite:0x00007fa4ec220590>

Structure for #<Metabolite:0x00007fa4ec220590>

3D Structure for #<Metabolite:0x00007fa4ec220590>