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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (23) Show 23 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:50 UTC

HMDB ID

HMDB0001508

Secondary Accession Numbers

HMDB01508

Metabolite Identification

Common Name

dADP

Description

dADP belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dADP is a very strong basic compound (based on its pKa). dADP may be a unique E. coli metabolite. Within humans, dADP participates in a number of enzymatic reactions. In particular, dADP can be biosynthesized from deoxyadenosine monophosphate through the action of the enzyme adenylate kinase isoenzyme 1. In addition, dADP can be converted into deoxyadenosine triphosphate through its interaction with the enzyme nucleoside diphosphate kinase 6. In humans, dADP is involved in the metabolic disorder called the purine nucleoside phosphorylase deficiency pathway. A purine 2'-deoxyribonucleoside 5'-diphosphate having adenine as the nucleobase.

Structure

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


  Mrv1652309182017582D          

 26 28  0  0  0  0            999 V2000
10001.0181 9999.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5107 9998.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7317 9999.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4453 9999.9193    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1672 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.034910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.859910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8829 9999.9315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.468310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5944 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.293310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632310000.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2198 9998.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0448 9998.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2997 9999.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.138710000.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8838 9999.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4359 9998.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2429 9998.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4978 9999.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.945710000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2515 9999.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.165310000.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.358410000.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.586710000.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9659 9999.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  6  0  0  0
 14  2  1  1  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 16 25  1  0  0  0  0
 26 22  1  6  0  0  0
 26 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END

HMDB0001508
     RDKit          3D
dADP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.8556    1.1110   -0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.4437   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.8846   -0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.5527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.8203   -0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.5043   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1689   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.4799   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    2.6167   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.4363   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.0625   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0808    0.4708    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.9130    1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.3178    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -0.5911    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614   -1.5659   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.7602   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.8980    0.0115 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9529    0.4696    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -2.1180    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.7332   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2823   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8467   -0.1989   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    0.2208    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    1.8858   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.0639   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.6366   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.1367    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -2.6265   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    3.5619   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.9529    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    1.0790    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4047    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6864    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.2382    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.2952    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.0392    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.3471   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.9234    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -0.5446    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    2.4756    0.1937 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  1
 12 32  1  0
 12 33  1  0
 13 34  1  6
 14 35  1  0
 15 36  1  1
 16 37  1  0
 16 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  END


  Mrv1652309182017582D          

 26 28  0  0  0  0            999 V2000
10001.0181 9999.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5107 9998.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7317 9999.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4453 9999.9193    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.1672 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.034910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.859910000.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8829 9999.9315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.468310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5944 9999.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.293310000.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632310000.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2198 9998.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0448 9998.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.2997 9999.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.138710000.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8838 9999.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4359 9998.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2429 9998.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4978 9999.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.945710000.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2515 9999.9235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.165310000.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.358410000.9156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.586710000.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9659 9999.5109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15  1  1  6  0  0  0
 14  2  1  1  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 16 25  1  0  0  0  0
 26 22  1  6  0  0  0
 26 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001508

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
DAEAPNUQQAICNR-RRKCRQDMSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.2017

> <EXACT_MASS>
411.034500127

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60408616221964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.8208162402226273

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1392558743057477

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7688842589671903

> <JCHEM_PKA_STRONGEST_BASIC>
4.014841097084696

> <JCHEM_POLAR_SURFACE_AREA>
212.36999999999998

> <JCHEM_REFRACTIVITY>
83.43069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dADP

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001508
     RDKit          3D
dADP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.8556    1.1110   -0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.4437   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.8846   -0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.5527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.8203   -0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.5043   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1689   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.4799   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    2.6167   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.4363   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.0625   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0808    0.4708    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.9130    1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.3178    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -0.5911    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614   -1.5659   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.7602   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.8980    0.0115 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9529    0.4696    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -2.1180    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.7332   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2823   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8467   -0.1989   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    0.2208    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    1.8858   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.0639   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.6366   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.1367    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -2.6265   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    3.5619   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.9529    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    1.0790    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4047    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6864    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.2382    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.2952    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.0392    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.3471   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.9234    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -0.5446    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    2.4756    0.1937 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  1
 12 32  1  0
 12 33  1  0
 13 34  1  6
 14 35  1  0
 15 36  1  1
 16 37  1  0
 16 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.5678666.516   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8667.6208663.043   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8669.8998665.744   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0    8671.2318666.516   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0    8672.5798665.771   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8670.4658667.851   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8672.0058667.851   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0    8673.9158666.539   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0    8673.1418667.873   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8675.2438665.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8674.6818667.873   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8665.9808666.667   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8665.2108664.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.7508664.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.2268665.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8659.4598666.722   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8658.9838665.258   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8660.0148664.113   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8661.5208664.433   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8661.9968665.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8660.9658667.042   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8663.4038666.524   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8663.2428668.055   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8661.7368668.376   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0    8658.4298667.866   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0    8664.7368665.754   0.000  0.00  0.00           C+0
CONECT    1    3   15                                                       
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4    8                                                       
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   15   26                                                       
CONECT   13   14   26                                                       
CONECT   14   13   15    2                                                  
CONECT   15   14   12    1                                                  
CONECT   16   21   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   21   19   22                                                  
CONECT   21   20   16   24                                                  
CONECT   22   23   20   26                                                  
CONECT   23   24   22                                                       
CONECT   24   23   21                                                       
CONECT   25   16                                                            
CONECT   26   22   13   12                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0001508
HETATM    1  N1  UNL     1      -6.856   1.111  -0.185  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.589   0.444  -0.374  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.563  -0.885  -0.332  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.355  -1.553  -0.350  1.00  0.00           C  
HETATM    5  N3  UNL     1      -3.246  -0.820  -0.404  1.00  0.00           N  
HETATM    6  C3  UNL     1      -3.208   0.504  -0.452  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.445   1.169  -0.439  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.096   2.480  -0.500  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.763   2.617  -0.533  1.00  0.00           C  
HETATM   10  N5  UNL     1      -2.207   1.436  -0.496  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.812   1.062  -0.155  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.081   0.471   1.314  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.483  -0.913   1.182  1.00  0.00           C  
HETATM   14  O1  UNL     1       0.081  -1.318   2.408  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.518  -0.591   0.122  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.561  -1.566  -0.176  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.527  -0.760  -0.887  1.00  0.00           O  
HETATM   18  P1  UNL     1       3.964  -0.898   0.012  1.00  0.00           P  
HETATM   19  O3  UNL     1       3.953   0.470   0.878  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.923  -2.118   1.139  1.00  0.00           O  
HETATM   21  O5  UNL     1       5.329  -0.733  -0.898  1.00  0.00           O  
HETATM   22  P2  UNL     1       6.464   0.282  -0.083  1.00  0.00           P  
HETATM   23  O6  UNL     1       7.847  -0.199  -0.400  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.146   0.221   1.603  1.00  0.00           O  
HETATM   25  O8  UNL     1       6.314   1.886  -0.583  1.00  0.00           O  
HETATM   26  O9  UNL     1      -0.216   0.064  -0.824  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.747   0.637  -0.288  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.835   2.137   0.119  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.387  -2.627  -0.335  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.198   3.562  -0.602  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.234   1.953   0.041  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.600   1.079   2.050  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.216   0.405   1.412  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.147  -1.686   0.791  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.253  -2.238   2.553  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.131   0.295   0.692  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.040  -2.039   0.637  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.151  -2.347  -0.888  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.384  -2.923   0.858  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.617  -0.545   1.975  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.585   2.476   0.194  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   29
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   26   31
CONECT   12   13   32   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   26   36
CONECT   16   17   37   38
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   39
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   40
CONECT   25   41
END

HMDB0001508
     RDKit          3D
dADP
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.8556    1.1110   -0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892    0.4437   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.8846   -0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -1.5527   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.8203   -0.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.5043   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.1689   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.4799   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626    2.6167   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.4363   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118    1.0625   -0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0808    0.4708    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.9130    1.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.3178    2.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -0.5911    0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5614   -1.5659   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.7602   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -0.8980    0.0115 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9529    0.4696    0.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -2.1180    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3290   -0.7332   -0.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.2823   -0.0831 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8467   -0.1989   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    0.2208    1.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    1.8858   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    0.0639   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.6366   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.1367    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865   -2.6265   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    3.5619   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.9529    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    1.0790    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.4047    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -1.6864    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.2382    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.2952    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -2.0392    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510   -2.3471   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -2.9234    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -0.5446    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    2.4756    0.1937 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  9 30  1  0
 11 31  1  1
 12 32  1  0
 12 33  1  0
 13 34  1  6
 14 35  1  0
 15 36  1  1
 16 37  1  0
 16 38  1  0
 20 39  1  0
 24 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Deoxyadenosine 5'-diphosphate	ChEBI
2'-Deoxyadenosine-5'-diphosphate	ChEBI
Deoxyadenosine diphosphate	ChEBI
2'-Deoxyadenosine 5'-diphosphoric acid	Generator
2'-Deoxyadenosine-5'-diphosphoric acid	Generator
Deoxyadenosine diphosphoric acid	Generator
2'-Deoxyadenosine 5'-(trihydrogen diphosphate)	HMDB
2'-Deoxyadenosine 5'-pyrophosphate	HMDB
2'-Deoxyadenosine diphosphate	HMDB
2'-dADP	HMDB
2’-Deoxyadenosine 5’-(trihydrogen diphosphate)	HMDB
2’-Deoxyadenosine 5’-diphosphate	HMDB
2’-Deoxyadenosine 5’-pyrophosphate	HMDB
2’-Deoxyadenosine diphosphate	HMDB
2’-dADP	HMDB
Deoxyadenosine 5'-diphosphate	HMDB
Deoxyadenosine 5’-diphosphate	HMDB
dADP	HMDB
2’-Deoxyadenosine-5’-diphosphate	HMDB
2’-Deoxyadenosine-5’-diphosphoric acid	HMDB

Chemical Formula

C₁₀H₁₅N₅O₉P₂

Average Molecular Weight

411.2017

Monoisotopic Molecular Weight

411.034500127

IUPAC Name

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

Traditional Name

dADP

CAS Registry Number

2793-06-8

SMILES

NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

DAEAPNUQQAICNR-RRKCRQDMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside diphosphate
6-aminopurine
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Azole
Tetrahydrofuran
Imidazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Amine
Primary amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2'-deoxyadenosine 5'-phosphate (CHEBI:16174 )
purine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:16174 )
Deoxyribonucleotides (C00206 )

Ontology

Not Available

Fibroblast (HMDB: HMDB0001508)

Hematocyte

Platelet (HMDB: HMDB0001508)

Tissue

Connective tissue

Cartilage (HMDB: HMDB0001508)

Epithelium

Epidermis (HMDB: HMDB0001508)

Muscle tissue

Skeletal muscle (HMDB: HMDB0001508)
Skeletal muscle (HMDB: HMDB0001508)

Organ

Spleen (HMDB: HMDB0001508)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0001508)
Nucleus (HMDB: HMDB0001508)

Cytoplasm (HMDB: HMDB0001508)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001508)

Source

Endogenous

Endogenous (HMDB: HMDB0001508)

Plant

Animal

Animal (HMDB: HMDB0001508)

Exogenous

Food

Food (HMDB: HMDB0001508)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Thioguanine Action Pathway (HMDB: HMDB0001508)
Azathioprine Action Pathway (PathBank: SMP0000427)
Mercaptopurine Action Pathway (PathBank: SMP0000428)
Thioguanine Action Pathway (PathBank: SMP0000430)

Disease pathway

Xanthinuria Type II (PathBank: SMP0120578)
Gout or Kelley-Seegmiller Syndrome (PathBank: SMP0120709)
Xanthine Dehydrogenase Deficiency (Xanthinuria) (PathBank: SMP0120717)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0120820)
Adenylosuccinate Lyase Deficiency (PathBank: SMP0120670)
AICA-Ribosiduria (PathBank: SMP0120673)
Purine Nucleoside Phosphorylase Deficiency (PathBank: SMP0120756)
Adenine Phosphoribosyltransferase Deficiency (APRT) (PathBank: SMP0120819)
Myoadenylate Deaminase Deficiency (PathBank: SMP0120821)
Adenosine Deaminase Deficiency (PathBank: SMP0120448)
Lesch-Nyhan Syndrome (LNS) (PathBank: SMP0120508)
Molybdenum Cofactor Deficiency (PathBank: SMP0120752)
Xanthinuria Type I (PathBank: SMP0120577)
Mitochondrial DNA Depletion Syndrome (PathBank: SMP0000536)

Metabolic pathway

Purine Nucleotides De Novo Biosynthesis 2 (PathBank: SMP0122223)
Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0002377)
Purine Metabolism (PathBank: SMP0063668)
Purine Nucleotides De Novo Biosynthesis (PathBank: SMP0121307)
Purine Metabolism (HMDB: HMDB0001508)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.8 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.43 m³·mol⁻¹	ChemAxon
Polarizability	33.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.612	30932474
DeepCCS	[M-H]-	160.217	30932474
DeepCCS	[M-2H]-	194.706	30932474
DeepCCS	[M+Na]+	170.473	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.56 minutes	32390414
Predicted by Siyang on May 30, 2022	9.4615 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	455.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	831.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	44.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	329.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	295.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	781.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	565.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	102.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	570.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	680.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	357.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	429.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dADP	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	4314.5	Standard polar	33892256
dADP	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	2593.2	Standard non polar	33892256
dADP	NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1	3695.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dADP,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3455.5	Semi standard non polar	33892256
dADP,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	3494.5	Semi standard non polar	33892256
dADP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3482.0	Semi standard non polar	33892256
dADP,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3508.0	Semi standard non polar	33892256
dADP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3390.6	Semi standard non polar	33892256
dADP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3371.9	Standard non polar	33892256
dADP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5835.3	Standard polar	33892256
dADP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3371.5	Semi standard non polar	33892256
dADP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3365.6	Standard non polar	33892256
dADP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	5823.2	Standard polar	33892256
dADP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3404.6	Semi standard non polar	33892256
dADP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3393.6	Standard non polar	33892256
dADP,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	5972.6	Standard polar	33892256
dADP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	3396.6	Semi standard non polar	33892256
dADP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	3435.6	Standard non polar	33892256
dADP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	5550.8	Standard polar	33892256
dADP,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3461.5	Semi standard non polar	33892256
dADP,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3477.6	Standard non polar	33892256
dADP,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	5657.0	Standard polar	33892256
dADP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3409.3	Semi standard non polar	33892256
dADP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3420.2	Standard non polar	33892256
dADP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	5636.4	Standard polar	33892256
dADP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3428.3	Semi standard non polar	33892256
dADP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3477.8	Standard non polar	33892256
dADP,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	5671.0	Standard polar	33892256
dADP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	3439.4	Semi standard non polar	33892256
dADP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	3499.7	Standard non polar	33892256
dADP,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	5817.2	Standard polar	33892256
dADP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3338.6	Semi standard non polar	33892256
dADP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3377.9	Standard non polar	33892256
dADP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	5385.6	Standard polar	33892256
dADP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)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[C@@H]1O	3398.4	Semi standard non polar	33892256
dADP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)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[C@@H]1O	3545.8	Standard non polar	33892256
dADP,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)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[C@@H]1O	5214.0	Standard polar	33892256
dADP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3383.3	Semi standard non polar	33892256
dADP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3445.7	Standard non polar	33892256
dADP,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	5382.9	Standard polar	33892256
dADP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3344.2	Semi standard non polar	33892256
dADP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3365.3	Standard non polar	33892256
dADP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5439.6	Standard polar	33892256
dADP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3372.0	Semi standard non polar	33892256
dADP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3438.4	Standard non polar	33892256
dADP,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	5416.7	Standard polar	33892256
dADP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3361.6	Semi standard non polar	33892256
dADP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3482.4	Standard non polar	33892256
dADP,3TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	5467.0	Standard polar	33892256
dADP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3371.3	Semi standard non polar	33892256
dADP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3435.3	Standard non polar	33892256
dADP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5162.8	Standard polar	33892256
dADP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3414.7	Semi standard non polar	33892256
dADP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3530.7	Standard non polar	33892256
dADP,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	5125.8	Standard polar	33892256
dADP,3TMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	3411.8	Semi standard non polar	33892256
dADP,3TMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	3561.0	Standard non polar	33892256
dADP,3TMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	5166.1	Standard polar	33892256
dADP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3417.9	Semi standard non polar	33892256
dADP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3518.0	Standard non polar	33892256
dADP,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	5159.2	Standard polar	33892256
dADP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3349.2	Semi standard non polar	33892256
dADP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3331.3	Standard non polar	33892256
dADP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5045.7	Standard polar	33892256
dADP,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3397.2	Semi standard non polar	33892256
dADP,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3455.9	Standard non polar	33892256
dADP,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	4936.8	Standard polar	33892256
dADP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3364.4	Semi standard non polar	33892256
dADP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3499.4	Standard non polar	33892256
dADP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4914.4	Standard polar	33892256
dADP,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3396.0	Semi standard non polar	33892256
dADP,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3443.5	Standard non polar	33892256
dADP,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	4954.0	Standard polar	33892256
dADP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3357.8	Semi standard non polar	33892256
dADP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	3485.5	Standard non polar	33892256
dADP,4TMS,isomer #5	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	4974.7	Standard polar	33892256
dADP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3437.1	Semi standard non polar	33892256
dADP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3502.9	Standard non polar	33892256
dADP,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	4670.3	Standard polar	33892256
dADP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	3401.5	Semi standard non polar	33892256
dADP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	3557.3	Standard non polar	33892256
dADP,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	4703.4	Standard polar	33892256
dADP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(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[C@@H]1O	3402.6	Semi standard non polar	33892256
dADP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(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[C@@H]1O	3553.0	Standard non polar	33892256
dADP,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(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[C@@H]1O	4707.6	Standard polar	33892256
dADP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3426.8	Semi standard non polar	33892256
dADP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3414.7	Standard non polar	33892256
dADP,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	4474.8	Standard polar	33892256
dADP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3399.1	Semi standard non polar	33892256
dADP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3455.6	Standard non polar	33892256
dADP,5TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4480.6	Standard polar	33892256
dADP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3395.7	Semi standard non polar	33892256
dADP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3450.8	Standard non polar	33892256
dADP,5TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4473.2	Standard polar	33892256
dADP,5TMS,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[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3438.7	Semi standard non polar	33892256
dADP,5TMS,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[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3505.2	Standard non polar	33892256
dADP,5TMS,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[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4242.3	Standard polar	33892256
dADP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3455.9	Semi standard non polar	33892256
dADP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3386.8	Standard non polar	33892256
dADP,6TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4060.1	Standard polar	33892256
dADP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3702.8	Semi standard non polar	33892256
dADP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	3717.2	Semi standard non polar	33892256
dADP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3704.4	Semi standard non polar	33892256
dADP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3706.1	Semi standard non polar	33892256
dADP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3842.2	Semi standard non polar	33892256
dADP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3751.1	Standard non polar	33892256
dADP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5860.8	Standard polar	33892256
dADP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3822.3	Semi standard non polar	33892256
dADP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3754.7	Standard non polar	33892256
dADP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5850.3	Standard polar	33892256
dADP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3805.7	Semi standard non polar	33892256
dADP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	3821.4	Standard non polar	33892256
dADP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	5880.2	Standard polar	33892256
dADP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3834.5	Semi standard non polar	33892256
dADP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3797.1	Standard non polar	33892256
dADP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	5648.0	Standard polar	33892256
dADP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	3851.6	Semi standard non polar	33892256
dADP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	3854.6	Standard non polar	33892256
dADP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	5681.3	Standard polar	33892256
dADP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3843.6	Semi standard non polar	33892256
dADP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	3762.6	Standard non polar	33892256
dADP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	5721.1	Standard polar	33892256
dADP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3829.6	Semi standard non polar	33892256
dADP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3863.1	Standard non polar	33892256
dADP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5704.4	Standard polar	33892256
dADP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	3840.1	Semi standard non polar	33892256
dADP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	3891.6	Standard non polar	33892256
dADP,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	5696.4	Standard polar	33892256
dADP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3929.6	Semi standard non polar	33892256
dADP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3875.8	Standard non polar	33892256
dADP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5490.5	Standard polar	33892256
dADP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O	3955.7	Semi standard non polar	33892256
dADP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O	4098.2	Standard non polar	33892256
dADP,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O	5292.8	Standard polar	33892256
dADP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	3954.5	Semi standard non polar	33892256
dADP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	3993.2	Standard non polar	33892256
dADP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	5459.2	Standard polar	33892256
dADP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3931.6	Semi standard non polar	33892256
dADP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3852.8	Standard non polar	33892256
dADP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5540.8	Standard polar	33892256
dADP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3932.2	Semi standard non polar	33892256
dADP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4003.1	Standard non polar	33892256
dADP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5494.4	Standard polar	33892256
dADP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	3936.3	Semi standard non polar	33892256
dADP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	4049.3	Standard non polar	33892256
dADP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	5453.9	Standard polar	33892256
dADP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3948.6	Semi standard non polar	33892256
dADP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3879.4	Standard non polar	33892256
dADP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5294.8	Standard polar	33892256
dADP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	3982.0	Semi standard non polar	33892256
dADP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4036.4	Standard non polar	33892256
dADP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5270.2	Standard polar	33892256
dADP,3TBDMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	3972.6	Semi standard non polar	33892256
dADP,3TBDMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	4090.8	Standard non polar	33892256
dADP,3TBDMS,isomer #8	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[C@@H]1O)OP(=O)(O)O	5251.9	Standard polar	33892256
dADP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3988.8	Semi standard non polar	33892256
dADP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4004.3	Standard non polar	33892256
dADP,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5300.3	Standard polar	33892256
dADP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4076.2	Semi standard non polar	33892256
dADP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3891.3	Standard non polar	33892256
dADP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5154.2	Standard polar	33892256
dADP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4088.0	Semi standard non polar	33892256
dADP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4103.3	Standard non polar	33892256
dADP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	5067.5	Standard polar	33892256
dADP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4085.7	Semi standard non polar	33892256
dADP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4146.2	Standard non polar	33892256
dADP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4986.4	Standard polar	33892256
dADP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4087.0	Semi standard non polar	33892256
dADP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4074.1	Standard non polar	33892256
dADP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	5085.9	Standard polar	33892256
dADP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4064.1	Semi standard non polar	33892256
dADP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4145.4	Standard non polar	33892256
dADP,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5049.6	Standard polar	33892256
dADP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4121.9	Semi standard non polar	33892256
dADP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4095.9	Standard non polar	33892256
dADP,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4860.7	Standard polar	33892256
dADP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O)O[Si](C)(C)C(C)(C)C	4096.4	Semi standard non polar	33892256
dADP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O)O[Si](C)(C)C(C)(C)C	4181.7	Standard non polar	33892256
dADP,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)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[C@@H]1O)O[Si](C)(C)C(C)(C)C	4816.9	Standard polar	33892256
dADP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(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[C@@H]1O	4100.8	Semi standard non polar	33892256
dADP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(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[C@@H]1O	4158.3	Standard non polar	33892256
dADP,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(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[C@@H]1O	4826.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dADP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dADP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - dADP 35V, Negative-QTOF	splash10-056r-9511000000-f0d93c0208f02b92105f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - dADP 35V, Positive-QTOF	splash10-000i-1900000000-eb4d2ec7ae606992b749	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 10V, Positive-QTOF	splash10-000i-0901000000-81bcc9c0732abcab5587	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 20V, Positive-QTOF	splash10-000i-0900000000-07e1d9f74d49eff2efac	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 40V, Positive-QTOF	splash10-000i-0900000000-fbafa2b04b5f162aeacc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 10V, Negative-QTOF	splash10-03di-0602900000-f99abf5b772cd38d9906	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 20V, Negative-QTOF	splash10-0059-6900000000-e7f368f6a5bcd9cdbdb9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 40V, Negative-QTOF	splash10-004i-9100000000-9e49ebc21922de6f1976	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 10V, Positive-QTOF	splash10-01p9-0920500000-9ae69b0964fe5f4fdb3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 20V, Positive-QTOF	splash10-000i-0900000000-b89f2f69db7f6bbbb0a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 40V, Positive-QTOF	splash10-000i-0900000000-c4ddc055f77bb57a0a5a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 10V, Negative-QTOF	splash10-03di-0100900000-6bf3b2c8bee61774a4da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 20V, Negative-QTOF	splash10-03fr-7312900000-d577c42071baae3515b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dADP 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Cartilage
Epidermis
Fibroblasts
Neuron
Platelet
Skeletal Muscle
Spleen

Pathways

Name	SMPDB/PathBank	KEGG
Purine metabolism	Not Available
Adenosine Deaminase Deficiency		Not Available
Adenylosuccinate Lyase Deficiency		Not Available
Gout or Kelley-Seegmiller Syndrome		Not Available
Lesch-Nyhan Syndrome (LNS)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022662

KNApSAcK ID

Not Available

Chemspider ID

164196

KEGG Compound ID

C00206

BioCyc ID

CPD-11700

BiGG ID

Not Available

Wikipedia Link

Deoxyadenosine_diphosphate

METLIN ID

Not Available

PubChem Compound

188966

PDB ID

Not Available

ChEBI ID

16174

Food Biomarker Ontology

Not Available

VMH ID

DADP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Nara, Takashi; Misawa, Masanaru. Bacterial phosphorylation of 5'-deoxyadenosine monophosphate to di- or triphosphate. Jpn. Tokkyo Koho (1971), 2 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Imbach T, Schenk B, Schollen E, Burda P, Stutz A, Grunewald S, Bailie NM, King MD, Jaeken J, Matthijs G, Berger EG, Aebi M, Hennet T: Deficiency of dolichol-phosphate-mannose synthase-1 causes congenital disorder of glycosylation type Ie. J Clin Invest. 2000 Jan;105(2):233-9. [PubMed:10642602 ]
Cartwright PH, Ilchyshyn A, Ilderton E, Yardley HJ: Modulation of phospholipase A2 activity in extracts of lesion-free psoriatic epidermis by alkaline phosphatase and a protein phosphatase inhibitor. Br J Dermatol. 1988 Mar;118(3):333-8. [PubMed:2833303 ]
Doherty M, Belcher C, Regan M, Jones A, Ledingham J: Association between synovial fluid levels of inorganic pyrophosphate and short term radiographic outcome of knee osteoarthritis. Ann Rheum Dis. 1996 Jul;55(7):432-6. [PubMed:8774160 ]
Chen SD, Kao CH, Poon SK: Radionuclide imaging in primary amyloidosis with liver involvement. Clin Nucl Med. 1998 Jun;23(6):374-6. [PubMed:9619324 ]
Yepes M, Moore E, Brown SA, Hanscom HN, Smith EP, Lawrence DA, Winkles JA: Progressive ankylosis (Ank) protein is expressed by neurons and Ank immunohistochemical reactivity is increased by limbic seizures. Lab Invest. 2003 Jul;83(7):1025-32. [PubMed:12861042 ]
Blackburn MR, Datta SK, Kellems RE: Adenosine deaminase-deficient mice generated using a two-stage genetic engineering strategy exhibit a combined immunodeficiency. J Biol Chem. 1998 Feb 27;273(9):5093-100. [PubMed:9478961 ]
Beltran J, Marty-Delfaut E, Bencardino J, Rosenberg ZS, Steiner G, Aparisi F, Padron M: Chondrocalcinosis of the hyaline cartilage of the knee: MRI manifestations. Skeletal Radiol. 1998 Jul;27(7):369-74. [PubMed:9730327 ]
Grubenmann CE, Frank CG, Kjaergaard S, Berger EG, Aebi M, Hennet T: ALG12 mannosyltransferase defect in congenital disorder of glycosylation type lg. Hum Mol Genet. 2002 Sep 15;11(19):2331-9. [PubMed:12217961 ]
Rother E, Brandl R, Baker DL, Goyal P, Gebhard H, Tigyi G, Siess W: Subtype-selective antagonists of lysophosphatidic Acid receptors inhibit platelet activation triggered by the lipid core of atherosclerotic plaques. Circulation. 2003 Aug 12;108(6):741-7. Epub 2003 Jul 28. [PubMed:12885756 ]
Collins ML, Eng S, Hoh R, Hellerstein MK: Measurement of mitochondrial DNA synthesis in vivo using a stable isotope-mass spectrometric technique. J Appl Physiol (1985). 2003 Jun;94(6):2203-11. Epub 2003 Jan 31. [PubMed:12562673 ]
Cavusoglu Y, Entok E, Gorenek B, Kudaiberdieva G, Unalir A, Goktekin O, Birdane A, Ata N, Timuralp B: Reversible myoglobinuric renal failure following rhabdomyolysis as a rare complication of cardioversion. Pacing Clin Electrophysiol. 2003 Feb;26(2 Pt 1):645-6. [PubMed:12710329 ]
Zaka R, Williams CJ: Role of the progressive ankylosis gene in cartilage mineralization. Curr Opin Rheumatol. 2006 Mar;18(2):181-6. [PubMed:16462526 ]
Johnson K, Hashimoto S, Lotz M, Pritzker K, Goding J, Terkeltaub R: Up-regulated expression of the phosphodiesterase nucleotide pyrophosphatase family member PC-1 is a marker and pathogenic factor for knee meniscal cartilage matrix calcification. Arthritis Rheum. 2001 May;44(5):1071-81. [PubMed:11352238 ]
Ryan LM, Rosenthal AK: Metabolism of extracellular pyrophosphate. Curr Opin Rheumatol. 2003 May;15(3):311-4. [PubMed:12707586 ]
Simmonds HA, Webster DR, Perrett D, Reiter S, Levinsky RJ: Formation and degradation of deoxyadenosine nucleotides in inherited adenosine deaminase deficiency. Biosci Rep. 1982 May;2(5):303-14. [PubMed:6980023 ]
Sampol J, Dussol B, Fenouillet E, Capo C, Mege JL, Halimi G, Bechis G, Brunet P, Rochat H, Berland Y, Guieu R: High adenosine and deoxyadenosine concentrations in mononuclear cells of hemodialyzed patients. J Am Soc Nephrol. 2001 Aug;12(8):1721-8. [PubMed:11461945 ]

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Uridine-cytidine kinase 1

General function:: Involved in ATP binding
Specific function:: Phosphorylates uridine and cytidine to uridine monophosphate and cytidine monophosphate. Does not phosphorylate deoxyribonucleosides or purine ribonucleosides. Can use ATP or GTP as a phosphate donor. Can also phosphorylate cytidine and uridine nucleoside analogs such as 6-azauridine, 5-fluorouridine, 4-thiouridine, 5-bromouridine, N(4)-acetylcytidine, N(4)-benzoylcytidine, 5-fluorocytidine, 2-thiocytidine, 5-methylcytidine, and N(4)-anisoylcytidine.
Gene Name:: UCK1
Uniprot ID:: Q9HA47
Molecular weight:: 22760.43

Reactions

Deoxyadenosine triphosphate + Cytidine → dADP + Cytidine monophosphate	details
Deoxyadenosine triphosphate + Uridine → dADP + Uridine 5'-monophosphate	details

Enzyme Details

2. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

3. Ribonucleoside-diphosphate reductase large subunit

General function:: Involved in oxidation reduction
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides.
Gene Name:: RRM1
Uniprot ID:: P23921
Molecular weight:: 90069.375

Reactions

dADP + Thioredoxin disulfide + Water → Thioredoxin + ADP	details

Enzyme Details

4. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

5. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

6. Ribonucleoside-diphosphate reductase subunit M2

General function:: Involved in oxidoreductase activity
Specific function:: Provides the precursors necessary for DNA synthesis. Catalyzes the biosynthesis of deoxyribonucleotides from the corresponding ribonucleotides. Inhibits Wnt signaling.
Gene Name:: RRM2
Uniprot ID:: P31350
Molecular weight:: 44877.25

Reactions

dADP + Thioredoxin disulfide + Water → Thioredoxin + ADP	details

Enzyme Details

7. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

8. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

9. Nucleoside diphosphate kinase 6

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

Adenosine triphosphate + dADP → ADP + Deoxyadenosine triphosphate	details

Enzyme Details

10. Glucokinase

General function:: Involved in ATP binding
Specific function:: Catalyzes the initial step in utilization of glucose by the beta-cell and liver at physiological glucose concentration. Glucokinase has a high Km for glucose, and so it is effective only when glucose is abundant. The role of GCK is to provide G6P for the synthesis of glycogen. Pancreatic glucokinase plays an important role in modulating insulin secretion. Hepatic glucokinase helps to facilitate the uptake and conversion of glucose by acting as an insulin-sensitive determinant of hepatic glucose usage.
Gene Name:: GCK
Uniprot ID:: P35557
Molecular weight:: 52191.07

Only showing the first 10 proteins. There are 23 proteins in total.

Show all enzymes and transporters

Showing metabocard for dADP (HMDB0001508)

MOL for HMDB0001508 (dADP)

3D MOL for HMDB0001508 (dADP)

3D SDF for HMDB0001508 (dADP)

3D-SDF for HMDB0001508 (dADP)

PDB for HMDB0001508 (dADP)

3D PDB for HMDB0001508 (dADP)

SMILES for HMDB0001508 (dADP)

INCHI for HMDB0001508 (dADP)

Structure for HMDB0001508 (dADP)

3D Structure for HMDB0001508 (dADP)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

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Reactions

Reactions