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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:13:57 UTC

Update Date

2021-09-26 22:53:24 UTC

HMDB ID

HMDB0245130

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Fluoroadenosine

Description

2-Fluoroadenosine, also known as F-ara-a or fludarabine, 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. Based on a literature review a significant number of articles have been published on 2-Fluoroadenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-fluoroadenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Fluoroadenosine 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

HMDB0245130
     RDKit          3D
2-Fluoroadenosine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3179    0.0625   -0.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.5462   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.8775   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.4078   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -3.7531    0.0658 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.6562    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3237    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.2410   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.5700   -0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.8436   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    0.6632    0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.5657    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.6639    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.5461   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -1.5533    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.3541   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.8697   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1438    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    1.5825   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    2.8084    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.5706   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -0.0502   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.8175    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    0.8220    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6989   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.5063    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -2.5678   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -2.1647   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.1674   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.4962    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.5826   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    2.8631    1.3464 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 12  1  0
 11  7  1  0
  1 21  1  0
  1 22  1  0
 10 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

  Mrv1652309112100142D          

 20 22  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    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    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245130

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)

> <INCHI_KEY>
HBUBKKRHXORPQB-UHFFFAOYSA-N

> <FORMULA>
C10H12FN5O4

> <MOLECULAR_WEIGHT>
285.235

> <EXACT_MASS>
285.087332049

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.572778284805842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4700027740000001

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891147806860374

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453999252809641

> <JCHEM_PKA_STRONGEST_BASIC>
0.7159526190695653

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
64.05919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludarabine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245130
     RDKit          3D
2-Fluoroadenosine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3179    0.0625   -0.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.5462   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.8775   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.4078   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -3.7531    0.0658 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.6562    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3237    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.2410   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.5700   -0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.8436   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    0.6632    0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.5657    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.6639    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.5461   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -1.5533    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.3541   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.8697   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1438    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    1.5825   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    2.8084    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.5706   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -0.0502   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.8175    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    0.8220    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6989   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.5063    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -2.5678   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -2.1647   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.1674   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.4962    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.5826   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    2.8631    1.3464 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 12  1  0
 11  7  1  0
  1 21  1  0
  1 22  1  0
 10 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                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -2.549   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  -0.533   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.298   6.509   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.454   0.978   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   20  F   UNK     0       5.198   0.237   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    7                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0245130
HETATM    1  N1  UNL     1       5.318   0.062  -0.974  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.088  -0.546  -0.583  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.965  -1.877  -0.450  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.789  -2.408  -0.079  1.00  0.00           C  
HETATM    5  F1  UNL     1       2.627  -3.753   0.066  1.00  0.00           F  
HETATM    6  N3  UNL     1       1.690  -1.656   0.175  1.00  0.00           N  
HETATM    7  C3  UNL     1       1.770  -0.324   0.054  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.973   0.241  -0.327  1.00  0.00           C  
HETATM    9  N4  UNL     1       2.760   1.570  -0.365  1.00  0.00           N  
HETATM   10  C5  UNL     1       1.487   1.844  -0.027  1.00  0.00           C  
HETATM   11  N5  UNL     1       0.867   0.663   0.235  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.513   0.566   0.631  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.078  -0.664   0.436  1.00  0.00           O  
HETATM   14  C7  UNL     1      -2.211  -0.546  -0.316  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.278  -1.553   0.010  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.388  -1.354  -0.804  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.670   0.870  -0.176  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.261   1.144   1.048  1.00  0.00           O  
HETATM   19  C10 UNL     1      -1.307   1.583  -0.154  1.00  0.00           C  
HETATM   20  O4  UNL     1      -1.382   2.808   0.445  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.410   0.571  -1.870  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.110  -0.050  -0.282  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.020   2.817   0.033  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.545   0.822   1.726  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.937  -0.699  -1.390  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.610  -1.506   1.061  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.895  -2.568  -0.222  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.666  -2.165  -1.294  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.260   1.167  -1.042  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.915   0.496   1.344  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.943   1.583  -1.187  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.014   2.863   1.346  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    8
CONECT    3    4
CONECT    4    5    6    6
CONECT    6    7
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   23
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

HMDB0245130
     RDKit          3D
2-Fluoroadenosine
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.3179    0.0625   -0.9743 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876   -0.5462   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.8775   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.4078   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -3.7531    0.0658 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   -1.6562    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -0.3237    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    0.2410   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.5700   -0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    1.8436   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    0.6632    0.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.5657    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.6639    0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2105   -0.5461   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -1.5533    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -1.3541   -0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.8697   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.1438    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    1.5825   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    2.8084    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    0.5706   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -0.0502   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    2.8175    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    0.8220    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.6989   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.5063    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -2.5678   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -2.1647   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597    1.1674   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    0.4962    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427    1.5826   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    2.8631    1.3464 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8  2  1  0
 19 12  1  0
 11  7  1  0
  1 21  1  0
  1 22  1  0
 10 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

Value	Source
2-Fluoroadenine arabinoside	HMDB
9-beta-D-Arabinofuranosyl-2-fluoroadenine	HMDB
F-Ara-a	HMDB
Fludarabine	HMDB

Chemical Formula

C₁₀H₁₂FN₅O₄

Average Molecular Weight

285.235

Monoisotopic Molecular Weight

285.087332049

IUPAC Name

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

Traditional Name

fludarabine

CAS Registry Number

Not Available

SMILES

NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)

InChI Key

HBUBKKRHXORPQB-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
2-halopyrimidine
Halopyrimidine
Aryl fluoride
Aryl halide
Monosaccharide
N-substituted imidazole
Imidolactam
Pyrimidine
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Primary alcohol
Amine
Organic oxygen compound
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organofluoride
Alcohol
Primary amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
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 (HMDB: HMDB0245130)

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	-0.62	ALOGPS
logP	-1.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	0.72	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	64.06 m³·mol⁻¹	ChemAxon
Polarizability	25.57 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]+	162.705	30932474
DeepCCS	[M-H]-	160.347	30932474
DeepCCS	[M-2H]-	193.326	30932474
DeepCCS	[M+Na]+	168.798	30932474
AllCCS	[M+H]+	164.1	32859911
AllCCS	[M+H-H2O]+	160.6	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	160.8	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Fluoroadenosine	NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O	3587.8	Standard polar	33892256
2-Fluoroadenosine	NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O	1637.3	Standard non polar	33892256
2-Fluoroadenosine	NC1=NC(F)=NC2=C1N=CN2C1OC(CO)C(O)C1O	2653.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Fluoroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2613.3	Semi standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2608.6	Standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.2	Standard polar	33892256
2-Fluoroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O	2642.9	Semi standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O	2782.9	Standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O	3338.3	Standard polar	33892256
2-Fluoroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C	2645.0	Semi standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C	2772.7	Standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C	3316.1	Standard polar	33892256
2-Fluoroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	2641.6	Semi standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	2757.8	Standard non polar	33892256
2-Fluoroadenosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C	3249.0	Standard polar	33892256
2-Fluoroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2651.0	Semi standard non polar	33892256
2-Fluoroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2748.5	Standard non polar	33892256
2-Fluoroadenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2988.4	Standard polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(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	3392.9	Semi standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(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	3431.0	Standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(F)=NC2=C1N=CN2C1OC(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	3676.1	Standard polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3343.3	Semi standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3580.7	Standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O	3561.2	Standard polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3348.6	Semi standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3569.8	Standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O)C1O[Si](C)(C)C(C)(C)C	3544.3	Standard polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3339.0	Semi standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3530.8	Standard non polar	33892256
2-Fluoroadenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C1O[Si](C)(C)C(C)(C)C	3491.5	Standard polar	33892256
2-Fluoroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3501.3	Semi standard non polar	33892256
2-Fluoroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3698.2	Standard non polar	33892256
2-Fluoroadenosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C(F)N=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3402.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-9250000000-d0bb78413cdfa680acc8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Fluoroadenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Fluoroadenosine 10V, Positive-QTOF	splash10-0udi-0930000000-7f6be38579192625c60c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Fluoroadenosine 20V, Positive-QTOF	splash10-0udi-0900000000-40c800c76bc92ea7f5a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Fluoroadenosine 40V, Positive-QTOF	splash10-0ue9-0900000000-100b19ee88b1afc3406a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Fluoroadenosine 10V, Negative-QTOF	splash10-0f89-0910000000-b699f0ad88194783e551	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Fluoroadenosine 20V, Negative-QTOF	splash10-0udi-0900000000-2fd3a2e3876b95893881	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Fluoroadenosine 40V, Negative-QTOF	splash10-001i-0900000000-956695cba51e8591adcf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3367

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 2-Fluoroadenosine (HMDB0245130)

MOL for HMDB0245130 (2-Fluoroadenosine)

3D MOL for HMDB0245130 (2-Fluoroadenosine)

3D SDF for HMDB0245130 (2-Fluoroadenosine)

3D-SDF for HMDB0245130 (2-Fluoroadenosine)

PDB for HMDB0245130 (2-Fluoroadenosine)

3D PDB for HMDB0245130 (2-Fluoroadenosine)

SMILES for HMDB0245130 (2-Fluoroadenosine)

INCHI for HMDB0245130 (2-Fluoroadenosine)

Structure for HMDB0245130 (2-Fluoroadenosine)

3D Structure for HMDB0245130 (2-Fluoroadenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra