MiMeDB: Showing metabocard for Adenosine diphosphate (MMDBc0031997)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:58:00 UTC

Update Date

2022-08-31 18:27:24 UTC

Metabolite ID

MMDBc0031997

Metabolite Identification

Common Name

Adenosine diphosphate

Description

Adenosine diphosphate, abbreviated ADP, is a nucleotide. It is an ester of pyrophosphoric acid with the nucleotide adenine. ADP consists of the pyrophosphate group, the pentose sugar ribose, and the nucleobase adenine.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041406462D          

 31 33  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  6  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
 23  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
  4 28  1  1  0  0  0
  6 29  1  6  0  0  0
  7 30  1  6  0  0  0
 10 31  1  1  0  0  0
M  END


  Mrv0541 05041406462D          

 31 33  0  0  1  0            999 V2000
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  6  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
 23  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
  4 28  1  1  0  0  0
  6 29  1  6  0  0  0
  7 30  1  6  0  0  0
 10 31  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031997

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1

> <INCHI_KEY>
XTWYTFMLZFPYCI-DEGSGYPDSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23287935470203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-4.982509957435671

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2034782787614007

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7714791300651447

> <JCHEM_PKA_STRONGEST_BASIC>
4.993871515230039

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   27  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4   23                                                       
CONECT    2   12   13                                                       
CONECT    3   14   15                                                       
CONECT    4    1    6   24   28                                             
CONECT    5    8    9   14                                                  
CONECT    6    4    7   16   29                                             
CONECT    7    6   10   17   30                                             
CONECT    8    5   11   12                                                  
CONECT    9    5   13   15                                                  
CONECT   10    7   15   24   31                                             
CONECT   11    8                                                            
CONECT   12    2    8                                                       
CONECT   13    2    9                                                       
CONECT   14    3    5                                                       
CONECT   15    3    9   10                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18   26                                                            
CONECT   19   26                                                            
CONECT   20   26                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23    1   27                                                       
CONECT   24    4   10                                                       
CONECT   25   26   27                                                       
CONECT   26   18   19   20   25                                             
CONECT   27   21   22   23   25                                             
CONECT   28    4                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31   10                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Synonyms

Value	Source
Adenosine diphosphoric acid	Generator

Molecular Formula

C₁₀H₁₅N₅O₁₀P₂

Average Mass

427.2011

Monoisotopic Mass

427.029414749

IUPAC Name

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

Traditional Name

{[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1

InChI Key

XTWYTFMLZFPYCI-DEGSGYPDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside diphosphates

Alternative Parents

Substituents

Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
1,2-diol
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.27 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	34.23 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 (TMS_2_8) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0911300000-325309be7b3283509309	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-52a65a0ceda195050776	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2900000000-d659e329e517aff45c4a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900700000-0b8ffa4112429e41a7c3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-4900000000-9002fde50d542a066140	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-81d076d6d937e56eabc9	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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	608.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (retained)	2025-10-23	484.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	75.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	283.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	344.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	235.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	704.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	823.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	929.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	138.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	440.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	158.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	33.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	467.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	774.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	72.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	212.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	596.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	557.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Adenosine diphosphate_TMS_1	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	2386.79
Gas Chromatography	Adenosine diphosphate_TMS_2	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2210.92
Gas Chromatography	Adenosine diphosphate_TMS_3	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	2059.36
Gas Chromatography	Adenosine diphosphate_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O	standard non polar	2025-10-24	1900.98
Gas Chromatography	Adenosine diphosphate_TMS_5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1392.23
Gas Chromatography	Adenosine diphosphate_TMS_6	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1111.48
Gas Chromatography	Adenosine diphosphate_TMS_7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	1821.08
Gas Chromatography	Adenosine diphosphate_TMS_8	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	1440.19
Gas Chromatography	Adenosine diphosphate_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2236.16
Gas Chromatography	Adenosine diphosphate_TMS_10	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2716.97
Gas Chromatography	Adenosine diphosphate_TMS_11	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2357.91
Gas Chromatography	Adenosine diphosphate_TMS_12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2153.55
Gas Chromatography	Adenosine diphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1369.03
Gas Chromatography	Adenosine diphosphate_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1592.79
Gas Chromatography	Adenosine diphosphate_TMS_15	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@@H](O)[C@H]1O	standard non polar	2025-10-24	1798.31
Gas Chromatography	Adenosine diphosphate_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1143.69
Gas Chromatography	Adenosine diphosphate_TMS_17	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard non polar	2025-10-24	2206.1
Gas Chromatography	Adenosine diphosphate_TMS_18	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2926.89
Gas Chromatography	Adenosine diphosphate_TMS_19	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2115.52
Gas Chromatography	Adenosine diphosphate_TMS_20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2840.03
Gas Chromatography	Adenosine diphosphate_TMS_21	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	527.73
Gas Chromatography	Adenosine diphosphate_TMS_22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2231.74
Gas Chromatography	Adenosine diphosphate_TMS_23	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	176.787
Gas Chromatography	Adenosine diphosphate_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1452.55
Gas Chromatography	Adenosine diphosphate_TMS_25	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	2066.32
Gas Chromatography	Adenosine diphosphate_TMS_26	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2394.42
Gas Chromatography	Adenosine diphosphate_TMS_27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2120.93
Gas Chromatography	Adenosine diphosphate_TMS_28	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2931.35
Gas Chromatography	Adenosine diphosphate_TMS_29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2449.25
Gas Chromatography	Adenosine diphosphate_TMS_30	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2217.36
Gas Chromatography	Adenosine diphosphate_TMS_31	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1761.6
Gas Chromatography	Adenosine diphosphate_TMS_32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2472.75
Gas Chromatography	Adenosine diphosphate_TMS_33	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O)O	standard non polar	2025-10-24	2096.08
Gas Chromatography	Adenosine diphosphate_TMS_34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	2769.77
Gas Chromatography	Adenosine diphosphate_TMS_35	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@@H](O)[C@H]1O	standard non polar	2025-10-24	2415.17
Gas Chromatography	Adenosine diphosphate_TMS_36	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2552.37
Gas Chromatography	Adenosine diphosphate_TMS_37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3053.0
Gas Chromatography	Adenosine diphosphate_TMS_38	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1251.02
Gas Chromatography	Adenosine diphosphate_TMS_39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1871.11
Gas Chromatography	Adenosine diphosphate_TMS_40	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2788.43
Gas Chromatography	Adenosine diphosphate_TMS_41	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard non polar	2025-10-24	1626.28
Gas Chromatography	Adenosine diphosphate_TMS_42	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1385.44
Gas Chromatography	Adenosine diphosphate_TMS_43	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	992.121
Gas Chromatography	Adenosine diphosphate_TMS_44	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1913.86
Gas Chromatography	Adenosine diphosphate_TMS_45	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	2198.66
Gas Chromatography	Adenosine diphosphate_TMS_46	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	1526.89
Gas Chromatography	Adenosine diphosphate_TMS_47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2280.18
Gas Chromatography	Adenosine diphosphate_TMS_48	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2550.48
Gas Chromatography	Adenosine diphosphate_TMS_49	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	2644.57
Gas Chromatography	Adenosine diphosphate_TMS_50	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	3016.16
Gas Chromatography	Adenosine diphosphate_TMS_51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard non polar	2025-10-24	1383.96
Gas Chromatography	Adenosine diphosphate_TMS_52	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@@H](O)[C@H]1O)O[Si](C)(C)C	standard non polar	2025-10-24	1090.17
Gas Chromatography	Adenosine diphosphate_TMS_53	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@@H](O)[C@H]1O	standard non polar	2025-10-24	1951.04
Gas Chromatography	Adenosine diphosphate_TMS_54	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1043.02
Gas Chromatography	Adenosine diphosphate_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	929.679
Gas Chromatography	Adenosine diphosphate_TMS_56	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2394.3
Gas Chromatography	Adenosine diphosphate_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2154.75
Gas Chromatography	Adenosine diphosphate_TMS_58	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2350.38
Gas Chromatography	Adenosine diphosphate_TMS_59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2038.8
Gas Chromatography	Adenosine diphosphate_TMS_60	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	2111.06
Gas Chromatography	Adenosine diphosphate_TMS_61	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	1711.76
Gas Chromatography	Adenosine diphosphate_TMS_62	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard non polar	2025-10-24	931.958
Gas Chromatography	Adenosine diphosphate_TMS_63	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	2097.12
Gas Chromatography	Adenosine diphosphate_TMS_64	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	1246.99
Gas Chromatography	Adenosine diphosphate_TMS_65	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-24	1332.41
Gas Chromatography	Adenosine diphosphate_TMS_66	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard non polar	2025-10-24	829.025
Gas Chromatography	Adenosine diphosphate_TMS_67	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1507.13
Gas Chromatography	Adenosine diphosphate_TMS_68	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1924.54
Gas Chromatography	Adenosine diphosphate_TMS_69	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard non polar	2025-10-24	1651.25
Gas Chromatography	Adenosine diphosphate_TMS_70	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard non polar	2025-10-24	1381.31
Gas Chromatography	Adenosine diphosphate_TMS_1	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	2065.38
Gas Chromatography	Adenosine diphosphate_TMS_2	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	2006.35
Gas Chromatography	Adenosine diphosphate_TMS_3	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O)O	standard polar	2025-10-24	2884.26
Gas Chromatography	Adenosine diphosphate_TMS_4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O	standard polar	2025-10-24	1723.59
Gas Chromatography	Adenosine diphosphate_TMS_5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2230.52
Gas Chromatography	Adenosine diphosphate_TMS_6	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	931.992
Gas Chromatography	Adenosine diphosphate_TMS_7	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	2123.85
Gas Chromatography	Adenosine diphosphate_TMS_8	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	1772.61
Gas Chromatography	Adenosine diphosphate_TMS_9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2296.46
Gas Chromatography	Adenosine diphosphate_TMS_10	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1748.26
Gas Chromatography	Adenosine diphosphate_TMS_11	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	2420.19
Gas Chromatography	Adenosine diphosphate_TMS_12	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1928.26
Gas Chromatography	Adenosine diphosphate_TMS_13	C[Si](C)(C)OP(=O)(O)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	1731.42
Gas Chromatography	Adenosine diphosphate_TMS_14	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O)[C@@H]1O	standard polar	2025-10-24	2081.27
Gas Chromatography	Adenosine diphosphate_TMS_15	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@@H](O)[C@H]1O	standard polar	2025-10-24	1527.63
Gas Chromatography	Adenosine diphosphate_TMS_16	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1524.19
Gas Chromatography	Adenosine diphosphate_TMS_17	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O)[Si](C)(C)C	standard polar	2025-10-24	2147.82
Gas Chromatography	Adenosine diphosphate_TMS_18	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3061.42
Gas Chromatography	Adenosine diphosphate_TMS_19	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1420.35
Gas Chromatography	Adenosine diphosphate_TMS_20	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2897.88
Gas Chromatography	Adenosine diphosphate_TMS_21	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	2073.88
Gas Chromatography	Adenosine diphosphate_TMS_22	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1356.72
Gas Chromatography	Adenosine diphosphate_TMS_23	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	1804.3
Gas Chromatography	Adenosine diphosphate_TMS_24	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2162.36
Gas Chromatography	Adenosine diphosphate_TMS_25	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	1177.74
Gas Chromatography	Adenosine diphosphate_TMS_26	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	2220.98
Gas Chromatography	Adenosine diphosphate_TMS_27	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2991.41
Gas Chromatography	Adenosine diphosphate_TMS_28	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1356.78
Gas Chromatography	Adenosine diphosphate_TMS_29	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	2379.27
Gas Chromatography	Adenosine diphosphate_TMS_30	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1935.83
Gas Chromatography	Adenosine diphosphate_TMS_31	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	2107.72
Gas Chromatography	Adenosine diphosphate_TMS_32	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	3147.1
Gas Chromatography	Adenosine diphosphate_TMS_33	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O)O	standard polar	2025-10-24	1499.93
Gas Chromatography	Adenosine diphosphate_TMS_34	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1522.85
Gas Chromatography	Adenosine diphosphate_TMS_35	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@@H](O)[C@H]1O	standard polar	2025-10-24	1627.0
Gas Chromatography	Adenosine diphosphate_TMS_36	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2598.65
Gas Chromatography	Adenosine diphosphate_TMS_37	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2134.41
Gas Chromatography	Adenosine diphosphate_TMS_38	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3374.79
Gas Chromatography	Adenosine diphosphate_TMS_39	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2221.47
Gas Chromatography	Adenosine diphosphate_TMS_40	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2178.58
Gas Chromatography	Adenosine diphosphate_TMS_41	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N)N=CN=C21	standard polar	2025-10-24	1325.13
Gas Chromatography	Adenosine diphosphate_TMS_42	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3320.16
Gas Chromatography	Adenosine diphosphate_TMS_43	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	1395.0
Gas Chromatography	Adenosine diphosphate_TMS_44	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2893.69
Gas Chromatography	Adenosine diphosphate_TMS_45	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	2157.48
Gas Chromatography	Adenosine diphosphate_TMS_46	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O	standard polar	2025-10-24	2894.23
Gas Chromatography	Adenosine diphosphate_TMS_47	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	1868.62
Gas Chromatography	Adenosine diphosphate_TMS_48	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	2495.65
Gas Chromatography	Adenosine diphosphate_TMS_49	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	3581.63
Gas Chromatography	Adenosine diphosphate_TMS_50	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1242.13
Gas Chromatography	Adenosine diphosphate_TMS_51	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O	standard polar	2025-10-24	1589.4
Gas Chromatography	Adenosine diphosphate_TMS_52	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@@H](O)[C@H]1O)O[Si](C)(C)C	standard polar	2025-10-24	2373.39
Gas Chromatography	Adenosine diphosphate_TMS_53	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@@H](O)[C@H]1O	standard polar	2025-10-24	959.762
Gas Chromatography	Adenosine diphosphate_TMS_54	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	821.997
Gas Chromatography	Adenosine diphosphate_TMS_55	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2705.3
Gas Chromatography	Adenosine diphosphate_TMS_56	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1374.33
Gas Chromatography	Adenosine diphosphate_TMS_57	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	3235.32
Gas Chromatography	Adenosine diphosphate_TMS_58	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2209.19
Gas Chromatography	Adenosine diphosphate_TMS_59	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	1604.06
Gas Chromatography	Adenosine diphosphate_TMS_60	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	1645.04
Gas Chromatography	Adenosine diphosphate_TMS_61	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	1549.31
Gas Chromatography	Adenosine diphosphate_TMS_62	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O	standard polar	2025-10-24	844.989
Gas Chromatography	Adenosine diphosphate_TMS_63	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1926.92
Gas Chromatography	Adenosine diphosphate_TMS_64	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	3303.67
Gas Chromatography	Adenosine diphosphate_TMS_65	C[Si](C)(C)OP(=O)(OC[C@@H]1O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@@H](O)[C@H]1O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-24	1675.53
Gas Chromatography	Adenosine diphosphate_TMS_66	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1O[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	standard polar	2025-10-24	2378.57
Gas Chromatography	Adenosine diphosphate_TMS_67	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2521.71
Gas Chromatography	Adenosine diphosphate_TMS_68	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2583.49
Gas Chromatography	Adenosine diphosphate_TMS_69	C[Si](C)(C)O[C@H]1[C@@H](O)[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H]1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	standard polar	2025-10-24	2481.63
Gas Chromatography	Adenosine diphosphate_TMS_70	C[Si](C)(C)O[C@H]1[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H]1O	standard polar	2025-10-24	1625.04

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

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
MMDBr0018227	L-Glutamine	Pyrophosphate	Glutamine--tRNA ligase	Ligation	PathBank	31602464
MMDBr0018362	Dephospho-CoA	Hydrogen Ion	Dephospho-CoA kinase	Phosphorylation	PathBank	31602464
MMDBr0018519	Adenosine monophosphate	Adenosine triphosphate	Adenylate kinase	Phosphorylation	PathBank	31602464
MMDBr0018527	Hydrogen Ion	Hydrogen Ion	ATP synthase epsilon chain	Synthesis	PathBank	31602464
MMDBr0018529	Adenosine diphosphate	Water	Anaerobic ribonucleoside-triphosphate reductase	Reduction	PathBank	31602464
MMDBr0018530	Adenosine diphosphate	Water	Ribonucleoside-diphosphate reductase 2 subunit beta	Reduction	PathBank	31602464
MMDBr0018824	Adenosine triphosphate	Hydrogen Ion	Stress response kinase A	Phosphorylation	PathBank	31602464
MMDBr0018854	Nitrogen	Ammonia	Flavodoxin-1		PathBank	31602464
MMDBr0019297	Hydrogen carbonate	Hydrogen Ion	Acetyl-coenzyme A carboxylase carboxyl transferase subunit beta	Carboxylation	PathBank	31602464
MMDBr0019325	Adenosine triphosphate	Hydrogen Ion	NAD kinase	Phosphorylation	PathBank	31602464
MMDBr0019435	Dephospho-CoA	Hydrogen Ion	Dephospho-CoA kinase CAB5	Phosphorylation	PathBank	31602464
MMDBr0019848	Adenosine monophosphate	Adenosine triphosphate	Adenylate kinase	Phosphorylation	PathBank	31602464
MMDBr0019856	Hydrogen Ion	Hydrogen Ion	ATP synthase subunit beta, mitochondrial	Synthesis	PathBank	31602464
MMDBr0019858	Adenosine diphosphate	Water	Unknown Protein		PathBank	31602464
MMDBr0026017	Phosphate	Adenosine diphosphate	Ribonuclease PH	RNA degradation	RHEA	34755880
MMDBr0026032	Adenosine monophosphate	Adenosine diphosphate	GTP:AMP phosphotransferase, mitochondrial	Transfer of phosphate group	RHEA	34755880
MMDBr0026063	Adenosine triphosphate	Adenosine diphosphate	Nucleoside-triphosphatase THEP1	Dephosphorylation	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Adenosine diphosphate

METLIN ID

Not Available

PubChem Compound

449469

PDB ID

LA8

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Adenosine diphosphate (MMDBc0031997)

MOL for #<Metabolite:0x00007f2e25f59b28>

3D MOL for #<Metabolite:0x00007f2e25f59b28>

3D SDF for #<Metabolite:0x00007f2e25f59b28>

3D-SDF for #<Metabolite:0x00007f2e25f59b28>

PDB for #<Metabolite:0x00007f2e25f59b28>

3D PDB for #<Metabolite:0x00007f2e25f59b28>

SMILES for #<Metabolite:0x00007f2e25f59b28>

INCHI for #<Metabolite:0x00007f2e25f59b28>

Structure for #<Metabolite:0x00007f2e25f59b28>

3D Structure for #<Metabolite:0x00007f2e25f59b28>