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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:26:00 UTC

Update Date

2021-09-26 22:57:07 UTC

HMDB ID

HMDB0247426

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Chloroadenosine

Description

Calamene belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Calamene is found, on average, in the highest concentration within star anises (Illicium verum) and common sages (Salvia officinalis). Calamene has also been detected, but not quantified in, several different foods, such as common oreganos (Origanum vulgare), german camomiles (Matricaria recutita), pepper (spice), sweet basils (Ocimum basilicum), and sweet bays (Laurus nobilis). This could make calamene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calamene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-chloroadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Chloroadenosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258160
     RDKit          3D
(2R,5R)-2-(6-Amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3698    0.8938   -0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    0.1814   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.0572   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.7381   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.1863   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.0399   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7201   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.8937    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.9448    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.2869    1.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.7951    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.4656    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.2359   -0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.1388   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    1.0118   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    0.4897   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -1.0226    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.3668    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.7512    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -1.8392    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    0.6196   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.6962    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.7184   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.3283    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.7732   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.7187    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    1.5462   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.9582    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.7275    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -2.5860   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.5053    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.4156    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

  Mrv0541 02241221372D          

 20 22  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  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 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247426

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)

> <INCHI_KEY>
MHDPPLULTMGBSI-UHFFFAOYSA-N

> <FORMULA>
C10H12ClN5O4

> <MOLECULAR_WEIGHT>
301.686

> <EXACT_MASS>
301.057781604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.391458689333206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.1769495433333335

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89061235330092

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452333560853205

> <JCHEM_PKA_STRONGEST_BASIC>
3.9204140898406226

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
68.2215

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258160
     RDKit          3D
(2R,5R)-2-(6-Amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3698    0.8938   -0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    0.1814   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.0572   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.7381   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.1863   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.0399   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7201   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.8937    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.9448    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.2869    1.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.7951    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.4656    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.2359   -0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.1388   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    1.0118   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    0.4897   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -1.0226    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.3668    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.7512    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -1.8392    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    0.6196   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.6962    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.7184   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.3283    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.7732   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.7187    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    1.5462   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.9582    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.7275    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -2.5860   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.5053    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.4156    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.161  -1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.208  -0.344   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.454  -2.789   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.861  -2.162   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.268  -3.824   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.701  -1.114   0.000  0.00  0.00           O+0
HETATM   20 Cl   UNK     0      -2.713   2.843   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20    9                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0258160
HETATM    1  N1  UNL     1       5.370   0.894  -0.296  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.135   0.181  -0.447  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.117  -1.057  -1.000  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.968  -1.738  -1.148  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.812  -1.186  -0.742  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.738   0.040  -0.182  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.933   0.720  -0.040  1.00  0.00           C  
HETATM    8  N4  UNL     1       2.634   1.894   0.527  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.316   1.945   0.730  1.00  0.00           C  
HETATM   10 CL1  UNL     1       0.450   3.287   1.451  1.00  0.00          CL  
HETATM   11  N5  UNL     1       0.723   0.795   0.296  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.657   0.466   0.337  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.238   0.236  -0.894  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.526  -0.139  -0.560  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.470   1.012  -0.390  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.718   0.490  -0.057  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.443  -1.023   0.657  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.524  -2.367   0.342  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.005  -0.751   1.118  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.202  -1.839   0.897  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.202   0.620  -0.834  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.409   1.696   0.369  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.039  -2.718  -1.597  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.221   1.328   0.794  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.940  -0.773  -1.395  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.183   1.719   0.388  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.551   1.546  -1.337  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.108   0.958   0.735  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.131  -0.728   1.459  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.414  -2.586  -0.027  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.968  -0.505   2.195  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.547  -2.416   0.150  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   11
CONECT   11   12
CONECT   12   13   19   24
CONECT   13   14
CONECT   14   15   17   25
CONECT   15   16   26   27
CONECT   16   28
CONECT   17   18   19   29
CONECT   18   30
CONECT   19   20   31
CONECT   20   32
END

HMDB0258160
     RDKit          3D
(2R,5R)-2-(6-Amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3698    0.8938   -0.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    0.1814   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -1.0572   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.7381   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -1.1863   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    0.0399   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.7201   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    1.8937    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.9448    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    3.2869    1.4508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.7951    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.4656    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.2359   -0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.1388   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697    1.0118   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    0.4897   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -1.0226    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.3668    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.7512    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -1.8392    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    0.6196   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.6962    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.7184   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    1.3283    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.7732   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    1.7187    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514    1.5462   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.9582    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -0.7275    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -2.5860   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -0.5053    2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.4156    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 19 12  1  0
 11  6  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 12 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂ClN₅O₄

Average Molecular Weight

301.686

Monoisotopic Molecular Weight

301.057781604

IUPAC Name

2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)

InChI Key

MHDPPLULTMGBSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Aryl chloride
Aryl halide
Monosaccharide
Imidolactam
N-substituted imidazole
Pyrimidine
Azole
Heteroaromatic compound
Imidazole
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxygen compound
Organohalogen compound
Amine
Organochloride
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.39	ALOGPS
logP	-1.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.22 m³·mol⁻¹	ChemAxon
Polarizability	27.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.635	30932474
DeepCCS	[M-H]-	160.277	30932474
DeepCCS	[M-2H]-	193.318	30932474
DeepCCS	[M+Na]+	168.728	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	162.6	32859911
AllCCS	[M+Na-2H]-	162.2	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Chloroadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	2757.0	Semi standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	2572.7	Standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	5026.1	Standard polar	33892256
8-Chloroadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	2799.7	Semi standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	2503.0	Standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	4919.3	Standard polar	33892256
8-Chloroadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	2772.7	Semi standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	2521.7	Standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	4939.4	Standard polar	33892256
8-Chloroadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	2828.3	Semi standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	2548.5	Standard non polar	33892256
8-Chloroadenosine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	5079.6	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	2686.5	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	2596.8	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O	4377.2	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	2702.2	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	2582.4	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C	4359.2	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O	2744.7	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O	2607.7	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O	4420.5	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	2703.6	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	2566.5	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C	4308.5	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O	2774.8	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O	2556.9	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O	4315.7	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C	2750.1	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C	2570.2	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C	4355.7	Standard polar	33892256
8-Chloroadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C	2789.4	Semi standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C	2742.8	Standard non polar	33892256
8-Chloroadenosine,2TMS,isomer #7	C[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C	4466.8	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2649.5	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2630.3	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3995.5	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2717.2	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2636.2	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3920.9	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2733.9	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2627.6	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3895.7	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	2741.2	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	2795.1	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O	3874.0	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2729.2	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2615.6	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3823.7	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2763.9	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	2743.8	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O	3799.2	Standard polar	33892256
8-Chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2746.6	Semi standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	2762.4	Standard non polar	33892256
8-Chloroadenosine,3TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21	3835.3	Standard polar	33892256
8-Chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2721.8	Semi standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2690.8	Standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3458.1	Standard polar	33892256
8-Chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2742.4	Semi standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	2786.0	Standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3474.6	Standard polar	33892256
8-Chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2743.9	Semi standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	2764.7	Standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3450.5	Standard polar	33892256
8-Chloroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2749.1	Semi standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	2775.3	Standard non polar	33892256
8-Chloroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3388.7	Standard polar	33892256
8-Chloroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2761.6	Semi standard non polar	33892256
8-Chloroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2788.3	Standard non polar	33892256
8-Chloroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3115.5	Standard polar	33892256
8-Chloroadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	2997.8	Semi standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	2815.2	Standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O	4982.4	Standard polar	33892256
8-Chloroadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	3022.5	Semi standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	2741.1	Standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O	4854.6	Standard polar	33892256
8-Chloroadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	3010.4	Semi standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	2758.5	Standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N)N=CN=C21	4876.1	Standard polar	33892256
8-Chloroadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	3019.5	Semi standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	2787.6	Standard non polar	33892256
8-Chloroadenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O	4864.5	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3119.6	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3063.3	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4363.9	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3137.0	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3042.1	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4347.3	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3140.5	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	3089.6	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O	4304.2	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3129.7	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3018.4	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4296.4	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3148.5	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	3031.7	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	4225.8	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3137.6	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3045.2	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4258.1	Standard polar	33892256
8-Chloroadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3190.5	Semi standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	3161.9	Standard non polar	33892256
8-Chloroadenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O)[Si](C)(C)C(C)(C)C	4218.8	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3279.5	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3254.5	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4063.9	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3272.1	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3296.0	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3959.5	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3283.5	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3280.2	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3937.8	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3308.8	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3428.2	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	3882.7	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3268.9	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3257.1	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3878.6	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3316.6	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3360.7	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	3824.0	Standard polar	33892256
8-Chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3305.0	Semi standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3383.3	Standard non polar	33892256
8-Chloroadenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C(Cl)=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21	3853.0	Standard polar	33892256
8-Chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3416.6	Semi standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3478.6	Standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3736.1	Standard polar	33892256
8-Chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3437.4	Semi standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3585.6	Standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3677.9	Standard polar	33892256
8-Chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3443.1	Semi standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3559.1	Standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3659.7	Standard polar	33892256
8-Chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3421.3	Semi standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3541.8	Standard non polar	33892256
8-Chloroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	3610.7	Standard polar	33892256
8-Chloroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
8-Chloroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3738.4	Standard non polar	33892256
8-Chloroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C(Cl)=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3514.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chloroadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-059x-9130000000-1a11a8afecc20d044a58	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chloroadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Chloroadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 10V, Positive-QTOF	splash10-00di-0901000000-12f602f71ea14ea72c08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 20V, Positive-QTOF	splash10-00di-0900000000-cb80fb42b9fc1c5f2e95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 40V, Positive-QTOF	splash10-00e9-0900000000-3b6360175829027c5ba8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 10V, Negative-QTOF	splash10-0uyi-0965000000-0634ea80a23978e85d58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 20V, Negative-QTOF	splash10-014i-0900000000-a9b42b827f6150a040a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 40V, Negative-QTOF	splash10-00lr-2900000000-4f1659b22e9eeab581f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 10V, Positive-QTOF	splash10-0fk9-0906000000-98b643d3b6e3975cbdf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 20V, Positive-QTOF	splash10-00di-0900000000-fa3ec9f7b8f59958cd43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 40V, Positive-QTOF	splash10-00e9-1900000000-9e2d3d7e8c57eae00397	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 10V, Negative-QTOF	splash10-0159-0901000000-d4ab8e92b4684a4f5ea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 20V, Negative-QTOF	splash10-0159-1920000000-3a2f3c42a1fb122b5b6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Chloroadenosine 40V, Negative-QTOF	splash10-001i-2900000000-fe81807bcdf92f064919	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005802

KNApSAcK ID

C00002996

Chemspider ID

298829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

337175

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Chloroadenosine (HMDB0247426)

MOL for HMDB0247426 (8-Chloroadenosine)

3D MOL for HMDB0247426 (8-Chloroadenosine)

3D SDF for HMDB0247426 (8-Chloroadenosine)

3D-SDF for HMDB0247426 (8-Chloroadenosine)

PDB for HMDB0247426 (8-Chloroadenosine)

3D PDB for HMDB0247426 (8-Chloroadenosine)

SMILES for HMDB0247426 (8-Chloroadenosine)

INCHI for HMDB0247426 (8-Chloroadenosine)

Structure for HMDB0247426 (8-Chloroadenosine)

3D Structure for HMDB0247426 (8-Chloroadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra