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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (39) Show 39 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:47:20 UTC

HMDB ID

HMDB0000061

Secondary Accession Numbers

HMDB0001468
HMDB00061
HMDB01468

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 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, is widely observed from bacteria to humans and plays a key role in various biological processes such as cell communication, growth and development, and defense. PAP also appears to a role in bipolar depression. Phosphatases converting 3'-phosphoadenosine 5'-phosphate (PAP) into adenosine 5'-phosphate are of fundamental importance in living cells as the accumulation of PAP is toxic to several cellular systems. These enzymes are lithium-sensitive and we have characterized a human PAP phosphatase as a potential target of lithium therapy.

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>
HMDB0000061

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₁₀H₁₅N₅O₁₀P₂

Average Molecular Weight

427.2011

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Non-excretory biofluid

Cellular Cytoplasm (PMID: 7877593)

Cellular substructure

Golgi apparatus (HMDB: HMDB0000061)

Herbs and Spices (FooDB: FOOD00866)

Other seed

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Cereal and cereal product

Cereal product

Cereal

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Gourd

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)
Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Vegetable

Onion-family vegetable

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

Root vegetable

Fruit vegetable

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)
Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Eggplant (FooDB: FOOD00174)
Groundcherry (FooDB: FOOD00371)
Mexican groundcherry (FooDB: FOOD00491)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Leaf vegetable

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)
Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Yau choy (FooDB: FOOD00976)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Water spinach (FooDB: FOOD00977)

Cabbage

Other vegetable

Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Brassicas (FooDB: FOOD00857)

Shoot vegetable

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)
Hibiscus tea (FooDB: FOOD00723)

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

Pulses (FooDB: FOOD00867)
Green lentil (FooDB: FOOD00970)

Lentil

Lentils (FooDB: FOOD00098)

Fruit

Berry

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)
Sparkleberry (FooDB: FOOD00190)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Bog bilberry (FooDB: FOOD00212)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Red huckleberry (FooDB: FOOD00223)
Evergreen huckleberry (FooDB: FOOD00222)
Fox grape (FooDB: FOOD00228)
Summer grape (FooDB: FOOD00227)
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)
Strawberry (FooDB: FOOD00083)
Black mulberry (FooDB: FOOD00117)
Blackcurrant (FooDB: FOOD00155)
Gooseberry (FooDB: FOOD00157)
Redcurrant (FooDB: FOOD00156)
Red raspberry (FooDB: FOOD00162)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Bilberry (FooDB: FOOD00193)
American cranberry (FooDB: FOOD00192)
Lingonberry (FooDB: FOOD00194)
Common grape (FooDB: FOOD00204)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Loganberry (FooDB: FOOD00400)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Red grape (FooDB: FOOD00965)
Green grape (FooDB: FOOD00964)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Tropical fruit

Drupe

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

Citrus

Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Other fruit

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

Fruits (FooDB: FOOD00871)

Nut

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

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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

Animal origin

Lagomorph

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Rock ptarmigan (FooDB: FOOD00597)
Chicken (FooDB: FOOD00329)
Emu (FooDB: FOOD00360)
Mallard duck (FooDB: FOOD00353)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Velvet duck (FooDB: FOOD00427)
Ostrich (FooDB: FOOD00422)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Tostada shell (FooDB: FOOD00992)
Taco shell (FooDB: FOOD00991)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Sulfate/Sulfite Metabolism (HMDB: HMDB0000061)
Sphingolipid Metabolism (PathBank: SMP0087463)
Androgen and Estrogen Metabolism (PathBank: SMP0000068)
Tamoxifen Metabolism Pathway (PathBank: SMP0000606)
Acetaminophen Metabolism Pathway (PathBank: SMP0000640)
Cysteine Biosynthesis (PathBank: SMP0000821)
Sulfur Metabolism (PathBank: SMP0000939)
Sulfur Metabolism (Butanesulfonate) (PathBank: SMP0000940)
Sulfur Metabolism (Propanesulfonate) (PathBank: SMP0000941)
Sulfur Metabolism (Ethanesulfonate) (PathBank: SMP0000942)
Sulfur Metabolism (Isethionate) (PathBank: SMP0000943)
Sulfur Metabolism (Methanesulfonate) (PathBank: SMP0000944)
Tryptophan Metabolism (PathBank: SMP0002445)
Flavone and Flavonol Biosynthesis (PathBank: SMP0012025)
Estrone Metabolism (PathBank: SMP0030880)

Disease pathway

17-beta Hydroxysteroid Dehydrogenase III Deficiency (PathBank: SMP0000356)
Gaucher Disease (PathBank: SMP0000349)
Globoid Cell Leukodystrophy (PathBank: SMP0000348)
Metachromatic Leukodystrophy (MLD) (PathBank: SMP0000347)
Fabry Disease (PathBank: SMP0000525)
Krabbe Disease (PathBank: SMP0000526)
Sulfite Oxidase Deficiency (PathBank: SMP0000532)
Aromatase Deficiency (PathBank: SMP0000565)

Drug action pathway

Tamoxifen Action Pathway (PathBank: SMP0000471)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	614.5 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	184.2	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000096
[M+H]+	Not Available	183.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000096

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.231	31661259
DarkChem	[M-H]-	186.276	31661259
AllCCS	[M+H]+	188.157	32859911
AllCCS	[M-H]-	179.311	32859911
DeepCCS	[M+H]+	169.014	30932474
DeepCCS	[M-H]-	166.619	30932474
DeepCCS	[M-2H]-	199.526	30932474
DeepCCS	[M+Na]+	175.855	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	179.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenosine 3',5'-diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	4212.1	Standard polar	33892256
Adenosine 3',5'-diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	2601.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate	NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1	3837.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenosine 3',5'-diphosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3505.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	3625.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3598.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3579.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3451.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3406.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6145.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3492.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3403.3	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6058.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3433.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3449.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	6248.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	3545.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	3455.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	5856.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3573.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3441.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	5824.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3554.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3504.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	5886.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3515.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3474.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5974.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3528.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3520.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	5969.6	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	3507.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	3591.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TMS,isomer #9	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C	6164.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3405.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3402.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5743.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3503.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3511.2	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	5374.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	3485.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	3567.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	5412.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3466.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3531.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5460.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3446.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3589.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	5478.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3445.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3377.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5625.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3394.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3472.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5657.6	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3418.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3380.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5642.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3433.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3467.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	5591.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3358.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3549.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5715.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3493.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3424.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	5434.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3485.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3511.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	5352.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3506.2	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3437.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5462.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3426.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3323.3	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5340.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	3460.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	3510.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #10	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C	4917.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3485.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3462.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	5004.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3482.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3494.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4956.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3435.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	3551.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C	5014.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3409.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3457.3	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5231.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3420.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3306.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5309.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3433.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3428.2	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	5172.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3364.2	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3508.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5180.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3424.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	3423.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C	5141.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3403.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3487.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	5128.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3471.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3346.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	5153.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3476.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	3448.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O	4963.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3441.2	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3229.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5074.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3453.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3375.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4811.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3395.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3445.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4742.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3447.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3354.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4771.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3432.2	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3392.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4713.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3428.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3402.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4661.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3489.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	3382.2	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O	4632.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3480.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	3394.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #8	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H]1O	4542.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3481.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3410.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,5TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4582.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3463.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3291.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4467.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3470.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3317.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4371.0	Standard polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3478.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3300.2	Standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	4334.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3518.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3318.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,6TMS,isomer #4	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4228.6	Standard polar	33892256
Adenosine 3',5'-diphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3763.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	3841.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3826.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O	3777.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3882.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3762.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	6189.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3906.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3760.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	6098.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3799.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3852.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	6139.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3936.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3757.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	5951.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3974.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3764.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	5911.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3914.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3851.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	5887.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3920.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3777.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	6060.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3887.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3856.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5971.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	3874.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	3955.3	Standard non polar	33892256
Adenosine 3',5'-diphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)[Si](C)(C)C(C)(C)C	5963.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3988.0	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	3835.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N)N=CN=C21	5842.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4053.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3960.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5479.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4011.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	4050.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O	5418.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	3993.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	3959.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	5570.3	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	3989.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	4061.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O	5481.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4028.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3827.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5728.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3933.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3975.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5690.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4004.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3814.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5754.3	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3971.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3970.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5627.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=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	3926.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=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	4072.2	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=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	5629.3	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	4053.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	3801.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@@H]1O	5581.5	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	4006.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	3936.7	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O	5474.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4071.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3815.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5599.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4139.6	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3839.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5446.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4139.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4079.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4993.3	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4184.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	4001.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O	5155.8	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4174.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4093.9	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	5007.6	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4129.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4103.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5074.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4075.4	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4034.3	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5322.9	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	4131.7	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	3827.5	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N)N=CN=C21	5424.6	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4125.3	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4035.4	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	5259.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=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	4079.2	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=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	4127.6	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](COP(=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	5173.4	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4088.1	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4012.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]1O[Si](C)(C)C(C)(C)C	5244.7	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4106.9	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	4116.8	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	5126.1	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4171.8	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3795.0	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5307.2	Standard polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	4168.5	Semi standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	3991.1	Standard non polar	33892256
Adenosine 3',5'-diphosphate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]1O	5122.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9332100000-c2cf1343058e5c460684	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (1 TMS) - 70eV, Positive	splash10-0002-9141400000-8e8cf251eecd6d39cf02	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenosine 3',5'-diphosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate LC-ESI-QTOF 10V, positive-QTOF	splash10-000i-0913100000-4559e980fc823f06cda1	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate LC-ESI-QTOF 20V, positive-QTOF	splash10-000i-0910000000-164b37f4075a5627b64d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate LC-ESI-QTOF 40V, positive-QTOF	splash10-000i-1900000000-0f28c9a19c771609202d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 35V, Negative-QTOF	splash10-003r-3900000000-fc11f9ff14bc678ffb89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Negative-QTOF	splash10-057i-2913300000-fdb650a7ed3a1d7dc119	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Negative-QTOF	splash10-0059-9700000000-e0ed082bd1249fa162f6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Positive-QTOF	splash10-000i-1900000000-a2612ac21c9094d3d4b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 35V, Positive-QTOF	splash10-000i-0900000000-a48b75d77591f32a31a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Positive-QTOF	splash10-000i-0910000000-164b37f4075a5627b64d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Positive-QTOF	splash10-000i-0913100000-5a86462d5152e2e074f0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Negative-QTOF	splash10-004i-0101900000-c682799b7471e544d5a7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Positive-QTOF	splash10-000i-0902300000-77268ef9fe8672f81e9f	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Positive-QTOF	splash10-000i-0900000000-6986eb10675f363acf42	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Positive-QTOF	splash10-000i-1900000000-493254661a51349997bd	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Negative-QTOF	splash10-004i-7801900000-b4b0af4deca129a6a12c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Negative-QTOF	splash10-0059-9800000000-4a1ffcf05d9938fe121e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Negative-QTOF	splash10-004i-9200000000-fb4a5bf16d0e5bcaa1e0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Negative-QTOF	splash10-004i-0900000000-63709bad7395f9f33acc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Negative-QTOF	splash10-001i-0900100000-1be0541745ea8310e717	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Negative-QTOF	splash10-003r-4901000000-46fabb89b3c8f5f65bc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 10V, Positive-QTOF	splash10-004i-0000900000-e292158e80c5681369df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 20V, Positive-QTOF	splash10-0019-0923500000-c2fa14d2158399b30f0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenosine 3',5'-diphosphate 40V, Positive-QTOF	splash10-001r-1779000000-aed0b018efcf2528cabd	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Golgi apparatus

Biospecimen Locations

Cellular Cytoplasm

Tissue Locations

Brain
Liver
Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Sulfur metabolism	Not Available
Sulfite oxidase deficiency		Not Available
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cellular Cytoplasm	Detected and Quantified	137 uM	Adult (>18 years old)	Both	Normal	7877593	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

VMH ID

PAP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Tsunako, Mitsutomo; Kotone, Akira. Preparation of nucleoside-2',5'- and 3',5'-diphosphoric acids. Jpn. Kokai Tokkyo Koho (1991), 13 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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. [PubMed:11415433 ]
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. [PubMed:10752640 ]
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. [PubMed:14573867 ]
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. [PubMed:11719372 ]
Traut TW: Physiological concentrations of purines and pyrimidines. Mol Cell Biochem. 1994 Nov 9;140(1):1-22. [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. [PubMed:8570639 ]
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 ]

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Ectonucleotide pyrophosphatase/phosphodiesterase family member 1

General function:: Involved in catalytic activity
Specific function:: Involved primarily in ATP hydrolysis at the plasma membrane. Plays a role in regulating pyrophosphate levels, and functions in bone mineralization and soft tissue calcification. In vitro, has a broad specificity, hydrolyzing other nucleoside 5' triphosphates such as GTP, CTP, TTP and UTP to their corresponding monophosphates with release of pyrophosphate and diadenosine polyphosphates, and also 3',5'-cAMP to AMP. May also be involved in the regulation of the availability of nucleotide sugars in the endoplasmic reticulum and Golgi, and the regulation of purinergic signaling. Appears to modulate insulin sensitivity.
Gene Name:: ENPP1
Uniprot ID:: P22413
Molecular weight:: 104923.58

Reactions

Phosphoadenosine phosphosulfate + Water → Oat gum + Adenosine 3',5'-diphosphate	details

Enzyme Details

2. Ectonucleotide pyrophosphatase/phosphodiesterase family member 3

General function:: Involved in catalytic activity
Specific function:: Cleaves a variety of phosphodiester and phosphosulfate bonds including deoxynucleotides, nucleotide sugars, and NAD (By similarity).
Gene Name:: ENPP3
Uniprot ID:: O14638
Molecular weight:: 100123.54

Reactions

Phosphoadenosine phosphosulfate + Water → Oat gum + Adenosine 3',5'-diphosphate	details

Enzyme Details

3. Carbohydrate sulfotransferase 11

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Can also sulfate Gal residues in desulfated dermatan sulfate. Preferentially sulfates in GlcA->GalNAc unit than in IdoA->GalNAc unit. Does not form 4, 6-di-O-sulfated GalNAc when chondroitin sulfate C is used as an acceptor.
Gene Name:: CHST11
Uniprot ID:: Q9NPF2
Molecular weight:: 41002.97

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

4. Carbohydrate sulfotransferase 3

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the transfer of sulfate to position 6 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Can also sulfate Gal residues of keratan sulfate, another glycosaminoglycan, and the Gal residues in sialyl N-acetyllactosamine (sialyl LacNAc) oligosaccharides. May play a role in the maintenance of naive T-lymphocytes in the spleen.
Gene Name:: CHST3
Uniprot ID:: Q7LGC8
Molecular weight:: 54705.5

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 6-sulfate	details

Enzyme Details

5. Carbohydrate sulfotransferase 13

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Transfers sulfate to the C4 hydroxyl of beta1,4-linked GalNAc that is substituted with a beta-linked glucuronic acid at the C-3 hydroxyl. No activity toward dermatan.
Gene Name:: CHST13
Uniprot ID:: Q8NET6
Molecular weight:: 38919.34

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

6. Carbohydrate sulfotransferase 12

General function:: Involved in sulfotransferase activity
Specific function:: Catalyzes the transfer of sulfate to position 4 of the N-acetylgalactosamine (GalNAc) residue of chondroitin and desulfated dermatan sulfate. Chondroitin sulfate constitutes the predominant proteoglycan present in cartilage and is distributed on the surfaces of many cells and extracellular matrices. Activity toward partially desulfated dermatan sulfate is however lower. Does not form 4, 6-di-O-sulfated GalNAc when chondroitin sulfate C is used as an acceptor.
Gene Name:: CHST12
Uniprot ID:: Q9NRB3
Molecular weight:: 48413.945

Reactions

Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + chondroitin 4'-sulfate	details
Phosphoadenosine phosphosulfate + Chondroitin → Adenosine 3',5'-diphosphate + Chondroitin 4-sulfate	details

Enzyme Details

7. Galactosylceramide sulfotransferase

General function:: Involved in galactosylceramide sulfotransferase activity
Specific function:: Catalyzes the sulfation of membrane glycolipids. Seems to prefer beta-glycosides at the non-reducing termini of sugar chains attached to a lipid moiety. Catalyzes the synthesis of galactosylceramide sulfate (sulfatide), a major lipid component of the myelin sheath and of monogalactosylalkylacylglycerol sulfate (seminolipid), present in spermatocytes (By similarity). Also acts on lactosylceramide, galactosyl 1-alkyl-2-sn-glycerol and galactosyl diacylglycerol (in vitro).
Gene Name:: GAL3ST1
Uniprot ID:: Q99999
Molecular weight:: 48763.63

Reactions

Phosphoadenosine phosphosulfate + a galactosylceramide → Adenosine 3',5'-diphosphate + a galactosylceramidesulfate	details
Phosphoadenosine phosphosulfate + monogalactosylalkylacylglycerol → Adenosine 3',5'-diphosphate + monogalactosylalkylacylglycerol sulfate	details
Phosphoadenosine phosphosulfate + Galactosylceramide → Adenosine 3',5'-diphosphate + Sulfatide	details
Phosphoadenosine phosphosulfate + Digalactosylceramide → Adenosine 3',5'-diphosphate + Digalactosylceramidesulfate	details

Enzyme Details

8. Heparan sulfate glucosamine 3-O-sulfotransferase 3B1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan sulfate. Catalyzes the O-sulfation of glucosamine in IdoUA2S-GlcNS and also in IdoUA2S-GlcNH2. The substrate-specific O-sulfation generates an enzyme-modified heparan sulfate which acts as a binding receptor to Herpes simplex virus-1 (HSV-1) and permits its entry. Unlike 3-OST-1, does not convert non-anticoagulant heparan sulfate to anticoagulant heparan sulfate.
Gene Name:: HS3ST3B1
Uniprot ID:: Q9Y662
Molecular weight:: 43323.605

Reactions

Phosphoadenosine phosphosulfate + [heparan sulfate]-glucosamine → Adenosine 3',5'-diphosphate + [heparan sulfate]-glucosamine 3-sulfate	details

Enzyme Details

9. Heparan sulfate glucosamine 3-O-sulfotransferase 3A1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan sulfate. Catalyzes the O-sulfation of glucosamine in IdoUA2S-GlcNS and also in IdoUA2S-GlcNH2. The substrate-specific O-sulfation generates an enzyme-modified heparan sulfate which acts as a binding receptor to Herpes simplex virus-1 (HSV-1) and permits its entry. Unlike 3-OST-1, does not convert non-anticoagulant heparan sulfate to anticoagulant heparan sulfate.
Gene Name:: HS3ST3A1
Uniprot ID:: Q9Y663
Molecular weight:: 44899.155

Reactions

Phosphoadenosine phosphosulfate + [heparan sulfate]-glucosamine → Adenosine 3',5'-diphosphate + [heparan sulfate]-glucosamine 3-sulfate	details

Enzyme Details

10. Sulfotransferase 1A1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of catecholamines, phenolic drugs and neurotransmitters. Has also estrogen sulfotransferase activity. responsible for the sulfonation and activation of minoxidil. Is Mediates the metabolic activation of carcinogenic N-hydroxyarylamines to DNA binding products and could so participate as modulating factor of cancer risk.
Gene Name:: SULT1A1
Uniprot ID:: P50225
Molecular weight:: 34165.13

Reactions

Phosphoadenosine phosphosulfate + a phenol → Adenosine 3',5'-diphosphate + an aryl sulfate	details
Phosphoadenosine phosphosulfate + Phenol → Adenosine 3',5'-diphosphate + Phenol sulphate	details

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for Adenosine 3',5'-diphosphate (HMDB0000061)

MOL for HMDB0000061 (Adenosine 3',5'-diphosphate)

3D MOL for HMDB0000061 (Adenosine 3',5'-diphosphate)

3D SDF for HMDB0000061 (Adenosine 3',5'-diphosphate)

3D-SDF for HMDB0000061 (Adenosine 3',5'-diphosphate)

PDB for HMDB0000061 (Adenosine 3',5'-diphosphate)

3D PDB for HMDB0000061 (Adenosine 3',5'-diphosphate)

SMILES for HMDB0000061 (Adenosine 3',5'-diphosphate)

INCHI for HMDB0000061 (Adenosine 3',5'-diphosphate)

Structure for HMDB0000061 (Adenosine 3',5'-diphosphate)

3D Structure for HMDB0000061 (Adenosine 3',5'-diphosphate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

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