MiMeDB: Showing metabocard for dADP (MMDBc0030342)

Microbial

Plant

Animal

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:04:20 UTC

Update Date

2024-04-30 19:45:21 UTC

Metabolite ID

MMDBc0030342

Metabolite Identification

Common Name

dADP

Description

Deoxyadenosine diphosphate is a nucleoside diphosphate. It is related to the common nucleic acid ATP, or adenosine triphosphate, with the -OH (hydroxyl) group on the 2' carbon on the nucleotide's pentose removed (hence the deoxy- part of the name), and with one fewer phosphoryl group than ATP.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02231219112D          

 26 28  0  0  1  0            999 V2000
   14.9621  -12.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5451  -13.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3421  -13.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5560  -12.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730  -11.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760  -11.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2914  -11.8747    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   17.1627  -11.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3479  -10.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1549  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9697  -13.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3446  -12.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7615  -11.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1595  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6783  -12.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4932  -12.8432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0121  -13.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8270  -13.3560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1231  -12.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3459  -13.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7893  -12.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744  -12.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3082  -12.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3438  -13.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929  -11.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  2  0  0  0  0
 12 25  1  1  0  0  0
  6 26  1  0  0  0  0
M  END


  Mrv0541 02231219112D          

 26 28  0  0  1  0            999 V2000
   14.9621  -12.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5451  -13.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3421  -13.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5560  -12.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9730  -11.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1760  -11.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2914  -11.8747    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   17.1627  -11.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3479  -10.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0262  -12.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1549  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9697  -13.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3446  -12.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7615  -11.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1595  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6783  -12.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4932  -12.8432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.0121  -13.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8270  -13.3560    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1231  -12.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3459  -13.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7893  -12.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9744  -12.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3082  -12.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3438  -13.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929  -11.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  2  0  0  0  0
 12 25  1  1  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030342

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC=NC2=C1N=CN2C1C[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-GFCOJPQKSA-N

> <FORMULA>
C10H15N5O9P2

> <MOLECULAR_WEIGHT>
411.2017

> <EXACT_MASS>
411.034500127

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53106332977831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.443842585922507

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.661570593651508

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7720556702648609

> <JCHEM_PKA_STRONGEST_BASIC>
5.006532420272519

> <JCHEM_POLAR_SURFACE_AREA>
212.37

> <JCHEM_REFRACTIVITY>
83.43069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      27.929 -23.660   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.018 -24.750   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      30.505 -24.352   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      30.905 -22.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.816 -21.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.329 -22.173   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      32.277 -22.166   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      32.037 -20.645   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.516 -20.403   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      33.649 -22.866   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.889 -24.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.410 -24.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.110 -23.257   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      35.021 -22.167   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      37.631 -23.017   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      38.599 -24.214   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      40.121 -23.974   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      41.089 -25.171   0.000  0.00  0.00           O+0
HETATM   19  P   UNK     0      42.610 -24.931   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0      43.163 -23.494   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      43.579 -26.128   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      40.673 -22.537   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.152 -22.777   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      41.642 -23.734   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      36.108 -26.001   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      27.240 -21.083   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   26                                                  
CONECT    7    4    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    7   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   23                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17                                                            
CONECT   23   17                                                            
CONECT   24   19                                                            
CONECT   25   12                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

Synonyms

Value	Source
2'-Deoxyadenosine-5'-diphosphate	HMDB
Deoxyadenosine diphosphate	HMDB

Molecular Formula

C₁₀H₁₅N₅O₉P₂

Average Mass

411.2017

Monoisotopic Mass

411.034500127

IUPAC Name

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

Traditional Name

{[(2R,3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=CN2C1C[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-GFCOJPQKSA-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.8 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	5.01	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	33.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-6912000000-79e00145ccc9b13e6929	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004m-6911200000-e5bf41ca8aa765fc86ea	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0901000000-8ca1882bf2be011f491e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-85ff133b10a7cade586c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-61ac8ef338ec6bb84314	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0602900000-ae11f56ebe4579143453	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0560-4900000000-672539848df9fba4f8bf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-2485964b0c6e0be9f916	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	601.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	534.7
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	97.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	298.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	348.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	259.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	482.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	888.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	1079.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	146.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	402.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	163.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	26.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	573.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	947.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	73.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	236.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	728.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	599.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	dADP_TMS_1	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	standard non polar	2025-10-24	1747.62
Gas Chromatography	dADP_TMS_2	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	2446.49
Gas Chromatography	dADP_TMS_3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	2147.7
Gas Chromatography	dADP_TMS_4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	2139.49
Gas Chromatography	dADP_TMS_5	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard non polar	2025-10-24	2087.41
Gas Chromatography	dADP_TMS_6	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard non polar	2025-10-24	2046.51
Gas Chromatography	dADP_TMS_7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	standard non polar	2025-10-24	1574.98
Gas Chromatography	dADP_TMS_8	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1380.18
Gas Chromatography	dADP_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	2618.63
Gas Chromatography	dADP_TMS_10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	2201.67
Gas Chromatography	dADP_TMS_11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1440.9
Gas Chromatography	dADP_TMS_12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	standard non polar	2025-10-24	1896.18
Gas Chromatography	dADP_TMS_13	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	1554.48
Gas Chromatography	dADP_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard non polar	2025-10-24	1780.28
Gas Chromatography	dADP_TMS_15	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	1248.06
Gas Chromatography	dADP_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	923.817
Gas Chromatography	dADP_TMS_17	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	1696.37
Gas Chromatography	dADP_TMS_18	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1339.61
Gas Chromatography	dADP_TMS_19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard non polar	2025-10-24	1602.4
Gas Chromatography	dADP_TMS_20	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	2357.81
Gas Chromatography	dADP_TMS_21	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard non polar	2025-10-24	2463.4
Gas Chromatography	dADP_TMS_22	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	1093.0
Gas Chromatography	dADP_TMS_23	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	2515.91
Gas Chromatography	dADP_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard non polar	2025-10-24	2965.84
Gas Chromatography	dADP_TMS_25	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	2414.55
Gas Chromatography	dADP_TMS_26	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard non polar	2025-10-24	1414.57
Gas Chromatography	dADP_TMS_27	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	3383.78
Gas Chromatography	dADP_TMS_28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard non polar	2025-10-24	976.495
Gas Chromatography	dADP_TMS_29	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1737.38
Gas Chromatography	dADP_TMS_30	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard non polar	2025-10-24	2105.48
Gas Chromatography	dADP_TMS_31	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard non polar	2025-10-24	2415.33
Gas Chromatography	dADP_TMS_32	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	2386.65
Gas Chromatography	dADP_TMS_33	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	1005.53
Gas Chromatography	dADP_TMS_34	C[Si](C)(C)OP(=O)(OC[C@H]1OC(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	standard non polar	2025-10-24	1512.52
Gas Chromatography	dADP_TMS_35	C[Si](C)(C)O[C@H]1CC(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	standard non polar	2025-10-24	2075.94
Gas Chromatography	dADP_TMS_1	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O	standard polar	2025-10-24	1665.93
Gas Chromatography	dADP_TMS_2	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	standard polar	2025-10-24	1816.85
Gas Chromatography	dADP_TMS_3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	1826.23
Gas Chromatography	dADP_TMS_4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	2134.03
Gas Chromatography	dADP_TMS_5	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O[Si](C)(C)C)OP(=O)(O)O	standard polar	2025-10-24	1985.82
Gas Chromatography	dADP_TMS_6	C[Si](C)(C)O[C@H]1CC(N2C=NC3=C(N)N=CN=C32)O[C@@H]1COP(=O)(O)OP(=O)(O)O[Si](C)(C)C	standard polar	2025-10-24	2308.07
Gas Chromatography	dADP_TMS_7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O)O1	standard polar	2025-10-24	2134.26
Gas Chromatography	dADP_TMS_8	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1925.56
Gas Chromatography	dADP_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	2021.47
Gas Chromatography	dADP_TMS_10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2282.03
Gas Chromatography	dADP_TMS_11	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1406.16
Gas Chromatography	dADP_TMS_12	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	standard polar	2025-10-24	2087.43
Gas Chromatography	dADP_TMS_13	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	2205.48
Gas Chromatography	dADP_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	standard polar	2025-10-24	2014.75
Gas Chromatography	dADP_TMS_15	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	2089.3
Gas Chromatography	dADP_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O[Si](C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	1213.72
Gas Chromatography	dADP_TMS_17	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	1511.92
Gas Chromatography	dADP_TMS_18	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N)N=CN=C32)C[C@@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1612.41
Gas Chromatography	dADP_TMS_19	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	standard polar	2025-10-24	2354.08
Gas Chromatography	dADP_TMS_20	C[Si](C)(C)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)OP(=O)(O)O	standard polar	2025-10-24	2233.15
Gas Chromatography	dADP_TMS_21	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	standard polar	2025-10-24	2021.29
Gas Chromatography	dADP_TMS_22	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	2159.69
Gas Chromatography	dADP_TMS_23	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	1670.83
Gas Chromatography	dADP_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard polar	2025-10-24	1970.52
Gas Chromatography	dADP_TMS_25	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	1181.74
Gas Chromatography	dADP_TMS_26	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard polar	2025-10-24	1432.51
Gas Chromatography	dADP_TMS_27	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	2456.97
Gas Chromatography	dADP_TMS_28	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard polar	2025-10-24	2285.91
Gas Chromatography	dADP_TMS_29	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2313.13
Gas Chromatography	dADP_TMS_30	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C[C@@H]1O	standard polar	2025-10-24	3503.91
Gas Chromatography	dADP_TMS_31	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1C[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	standard polar	2025-10-24	2613.8
Gas Chromatography	dADP_TMS_32	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	2816.38
Gas Chromatography	dADP_TMS_33	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	2592.75
Gas Chromatography	dADP_TMS_34	C[Si](C)(C)OP(=O)(OC[C@H]1OC(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	standard polar	2025-10-24	1404.31
Gas Chromatography	dADP_TMS_35	C[Si](C)(C)O[C@H]1CC(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	standard polar	2025-10-24	1418.41

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Cartilage
Epidermis
Feces
Fibroblasts
Neuron
Platelet
Skeletal Muscle
Spleen

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
Adenine ribonucleotide biosynthesis		Escherichia coli Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Pseudomonas stutzeri Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Shewanella denitrificans OS217 Acinetobacter baumannii Alistipes finegoldii DSM 17242 Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium longum DJO10A Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium saccharolyticum Clostridium sticklandii Haemophilus parainfluenzae T3T1 Megamonas hypermegale Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella intermedia Prevotella ruminicola 23 Pelobacter carbinolicus Comamonas testosteroni Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Syntrophomonas wolfei Desulfovibrio salexigens Desulfovibrio piger Bacillus mycoides Bacillus thuringiensis Thermotoga neapolitana Roseobacter denitrificans Staphylococcus lugdunensis Alistipes putredinis Pelobacter propionicus Eubacterium brachy Thiobacillus denitrificans Sulfurimonas denitrificans Mitsuokella multacida Blautia hydrogenotrophica Enterobacter cancerogenus Alloprevotella tannerae Bacillus selenitireducens Achromobacter xylosoxidans Pelotomaculum thermopropionicum Citrobacter youngae Prevotella copri Ilyobacter polytropus Anaerotruncus colihominis Desulfovibrio magneticus Shewanella denitrificans Bacteroides massiliensis Escherichia albertii Dialister invisus Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Clostridium beijerinckii Haemophilus parainfluenzae Klebsiella variicola Odoribacter splanchnicus Porphyromonas asaccharolytica Prevotella ruminicola Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Bacillus cereus ATCC 10987 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Citrobacter koseri ATCC BAA-895 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Cronobacter sakazakii ATCC BAA-894 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Mesorhizobium loti MAFF303099 Methylobacterium populi BJ001 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis ATCC 12228 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Alistipes indistinctus YIT 12060 Alistipes putredinis DSM 17216 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Cetobacterium somerae ATCC BAA-474 Rhizobium etli Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Aeromonas caviae Aeromonas media Aeromonas veronii Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter junii SH205 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Treponema denticola Cellulosimicrobium cellulans Paenibacillus lactis 154 Exiguobacterium aurantiacum Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Pseudoramibacter alactolyticus ATCC 23263 Blautia hydrogenotrophica DSM 10507 Clostridium citroniae WAL-17108 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Eubacterium brachy ATCC 33089 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Megasphaera elsdenii Peptoniphilus indolicus ATCC 29427 Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Bifidobacterium longum subsp. infantis Lachnoclostridium phytofermentans ISDg Alkaliphilus metalliredigens QYMF Amycolatopsis mediterranei U32 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Carboxydothermus hydrogenoformans Z-2901 Clostridium tetani E88 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Deinococcus geothermalis DSM 11300 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Meiothermus ruber DSM 1279 Dictyoglomus turgidum DSM 6724 Pelotomaculum thermopropionicum SI Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Halanaerobium hydrogeniformans Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Arcobacter nitrofigilis DSM 7299 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Cellulophaga algicola DSM 14237 Clostridium lentocellum DSM 5427 Chloroherpeton thalassium ATCC 35110 Citrobacter rodentium ICC168 Coprothermobacter proteolyticus DSM 5265 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Deinococcus deserti VCD115 Desulfomicrobium baculatum DSM 4028 Desulfovibrio magneticus RS-1 Desulfovibrio salexigens DSM 2638 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Dinoroseobacter shibae DFL 12 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Ferrimonas balearica DSM 9799 Geobacter lovleyi SZ Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Halothiobacillus neapolitanus c2 Herminiimonas arsenicoxydans Herpetosiphon aurantiacus DSM 785 Hydrogenobacter thermophilus TK-6 Ilyobacter polytropus DSM 2926 Jannaschia sp. CCS1 Klebsiella pneumoniae 342 Kosmotoga olearia TBF 19.5.1 Leptothrix cholodnii SP-6 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Chromobacterium violaceum ATCC 12472 Syntrophomonas wolfei subsp. wolfei str. Goettingen Magnetococcus sp. MC-1 Sorangium cellulosum 'So ce 56' Opitutus terrae PB90-1 Dictyoglomus thermophilum H-6-12 Thermanaerovibrio acidaminovorans DSM 6589 Rhodobacter capsulatus SB1003 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pedobacter heparinus DSM 2366 Pelobacter carbinolicus DSM 2380 Pelobacter propionicus DSM 2379 Pelodictyon phaeoclathratiforme BU-1 Persephonella marina EX-H1 Petrotoga mobilis SJ95 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Polaromonas sp. JS666 Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodospirillum centenum SW Roseobacter denitrificans OCh 114 Roseobacter litoralis Och 149 Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Salmonella enterica subsp. enterica serovar Paratyphi A str. Sebaldella termitidis ATCC 33386 Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas denitrificans DSM 1251 Sulfurimonas autotrophica DSM 16294 Sulfurovum sp. NBC37-1 Synechococcus sp. PCC 7002 Syntrophus aciditrophicus SB Teredinibacter turnerae T7901 Thermosipho melanesiensis BI429 Thermosipho africanus TCF52B Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Treponema brennaborense DSM 12168 Variovorax paradoxus EPS Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Xenorhabdus bovienii SS-2004 Xenorhabdus nematophila ATCC 19061 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25
Purine Nucleotides De Novo Biosynthesis		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Escherichia coli CFT073 Pseudomonas stutzeri Klebsiella pneumoniae Pseudomonas fluorescens Pf-5 Salmonella enterica Shewanella denitrificans OS217 Megamonas hypermegale Pseudomonas fluorescens Pseudomonas putida Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Vibrio vulnificus Corynebacterium diphtheriae Thiobacillus denitrificans Enterobacter cancerogenus Methylibium petroleiphilum Citrobacter youngae Shewanella denitrificans Escherichia albertii Citrobacter koseri ATCC BAA-895 Cronobacter sakazakii ATCC BAA-894 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Escherichia coli 042 Edwardsiella tarda FL6-60 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella flexneri 5 str. 8401 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio mimicus Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Ralstonia eutropha H16 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Shewanella frigidimarina NCIMB 400 Candidatus Desulforudis audaxviator MP104C Corynebacterium diphtheriae NCTC 13129 Klebsiella aerogenes KCTC 2190 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Rhodoferax ferrireducens T118 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Citrobacter rodentium ICC168 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia billingiae Eb661 Ferrimonas balearica DSM 9799 Herminiimonas arsenicoxydans Klebsiella pneumoniae 342 Marinobacter aquaeolei VT8 Methylibium petroleiphilum PM1 Methylotenera mobilis JLW8 Chromobacterium violaceum ATCC 12472 Pantoea ananatis LMG 20103 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Photobacterium profundum SS9 Polaromonas sp. JS666 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella woodyi ATCC 51908 Shewanella piezotolerans WP3 Shigella flexneri 2a str. 301 Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25
Purine Nucleotides De Novo Biosynthesis 2

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018529	Adenosine diphosphate	Water	Anaerobic ribonucleoside-triphosphate reductase	Reduction	PathBank	31602464
MMDBr0018530	Adenosine diphosphate	Water	Ribonucleoside-diphosphate reductase 2 subunit beta	Reduction	PathBank	31602464
MMDBr0018531	Adenosine triphosphate	dATP	Nucleoside diphosphate kinase	Phosphorylation	PathBank	31602464
MMDBr0019858	Adenosine diphosphate	Water	Unknown Protein		PathBank	31602464
MMDBr0019860	Adenosine triphosphate	dATP	Unknown Protein		PathBank	31602464
MMDBr0025972	Water	Deoxyadenosine	dATP triphosphohydrolase	Hydrolysis of bond	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	389	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	181	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	128	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	126	Human feces; Human appendix biopsy; Human ; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle	Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria/Eubacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	4	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified				HMDB
Human Cartilage	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0001508

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022662

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00206

BioCyc ID

Not Available

BiGG ID

34254

Wikipedia Link

Deoxyadenosine diphosphate

METLIN ID

6286

PubChem Compound

53477733

PDB ID

Not Available

ChEBI ID

16174

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

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. doi: 10.1111/j.1365-2133.1988.tb02425.x. [PubMed:2833303 ]
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. doi: 10.1007/BF01115116. [PubMed:6980023 ]
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. doi: 10.1136/ard.55.7.432. [PubMed:8774160 ]
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. doi: 10.1074/jbc.273.9.5093. [PubMed:9478961 ]
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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. doi: 10.1007/s002560050400. [PubMed:9730327 ]
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. doi: 10.1172/JCI8691. [PubMed:10642602 ]
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. doi: 10.1002/1529-0131(200105)44:5<1071::AID-ANR187>3.0.CO;2-3. [PubMed:11352238 ]
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Showing metabocard for dADP (MMDBc0030342)

MOL for #<Metabolite:0x00007f9ab87d5b90>

3D MOL for #<Metabolite:0x00007f9ab87d5b90>

3D SDF for #<Metabolite:0x00007f9ab87d5b90>

3D-SDF for #<Metabolite:0x00007f9ab87d5b90>

PDB for #<Metabolite:0x00007f9ab87d5b90>

3D PDB for #<Metabolite:0x00007f9ab87d5b90>

SMILES for #<Metabolite:0x00007f9ab87d5b90>

INCHI for #<Metabolite:0x00007f9ab87d5b90>

Structure for #<Metabolite:0x00007f9ab87d5b90>

3D Structure for #<Metabolite:0x00007f9ab87d5b90>