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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:03 UTC

Update Date

2021-09-26 22:54:09 UTC

HMDB ID

HMDB0245591

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine

Description

9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(4-fluoro-3-(hydroxymethyl)butyl)guanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 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

HMDB0245591
     RDKit          3D
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6277    0.8539    2.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2153    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.0017    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.6121   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.0202   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.5793   -2.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -1.5225   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.9283   -0.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.6540   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.6808   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.0183   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.1181   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.1869    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    1.3124    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    1.6152    1.9692 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.7978   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.1638   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -0.1860    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.7210    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.4580    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.9065   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.6877    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.4473   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.4276   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6427   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    2.0310   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5439    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.2368   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.8502   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.4502    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.2152    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.0041    0.5717 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 18 32  1  0
M  END


  Mrv1652309112100392D          

 18 19  0  0  0  0            999 V2000
   -3.4402   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -2.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -2.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -1.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -3.6647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -4.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417   -4.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -5.0624    0.0000 N   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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245591

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)

> <INCHI_KEY>
CEIVUGLBKBWVAE-UHFFFAOYSA-N

> <FORMULA>
C10H14FN5O2

> <MOLECULAR_WEIGHT>
255.253

> <EXACT_MASS>
255.113152874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34464415742037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.17442788

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.384537581878547

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.170019449389105

> <JCHEM_PKA_STRONGEST_BASIC>
0.6980631745528885

> <JCHEM_POLAR_SURFACE_AREA>
105.52999999999999

> <JCHEM_REFRACTIVITY>
63.3332

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245591
     RDKit          3D
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6277    0.8539    2.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2153    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.0017    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.6121   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.0202   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.5793   -2.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -1.5225   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.9283   -0.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.6540   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.6808   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.0183   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.1181   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.1869    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    1.3124    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    1.6152    1.9692 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.7978   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.1638   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -0.1860    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.7210    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.4580    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.9065   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.6877    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.4473   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.4276   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6427   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    2.0310   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5439    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.2368   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.8502   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.4502    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.2152    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.0041    0.5717 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 18 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      -6.422  -3.538   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.452  -4.683   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.682  -6.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.176  -5.696   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.015  -4.165   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.681  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.681  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.348  -1.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.348   0.455   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.014   1.225   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.014  -1.855   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0      -1.014  -3.395   0.000  0.00  0.00           F+0
HETATM   13  N   UNK     0      -4.145  -6.841   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.621  -8.305   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.128  -8.626   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -7.158  -7.481   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.664  -7.801   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -3.591  -9.450   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0245591
HETATM    1  N1  UNL     1       3.628   0.854   2.340  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.251   0.215   1.129  1.00  0.00           C  
HETATM    3  N2  UNL     1       1.962  -0.002   0.805  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.685  -0.612  -0.358  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.676  -1.020  -1.223  1.00  0.00           C  
HETATM    6  N3  UNL     1       2.046  -1.579  -2.261  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.722  -1.522  -2.052  1.00  0.00           C  
HETATM    8  N4  UNL     1       0.464  -0.928  -0.880  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.839  -0.654  -0.251  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.348   0.681  -0.666  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.652   1.018  -0.046  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.794   0.118  -0.327  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.674  -1.187   0.058  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.504   1.312   1.451  1.00  0.00           C  
HETATM   15  F1  UNL     1      -3.726   1.615   1.969  1.00  0.00           F  
HETATM   16  C10 UNL     1       3.996  -0.798  -0.891  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.929  -1.164  -1.670  1.00  0.00           O  
HETATM   18  N5  UNL     1       4.242  -0.186   0.277  1.00  0.00           N  
HETATM   19  H1  UNL     1       4.179   1.721   2.296  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.356   0.458   3.248  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.018  -1.907  -2.742  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.758  -0.688   0.852  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.522  -1.447  -0.632  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.564   1.428  -0.426  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.490   0.643  -1.781  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.942   2.031  -0.468  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.684   0.544   0.225  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.062   0.237  -1.399  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.889  -1.850  -0.657  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.043   0.450   1.977  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.866   2.215   1.530  1.00  0.00           H  
HETATM   32  H14 UNL     1       5.241   0.004   0.572  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6   16
CONECT    6    7    7
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   22   23
CONECT   10   11   24   25
CONECT   11   12   14   26
CONECT   12   13   27   28
CONECT   13   29
CONECT   14   15   30   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0245591
     RDKit          3D
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6277    0.8539    2.3398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    0.2153    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -0.0017    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -0.6121   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6764   -1.0202   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.5793   -2.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -1.5225   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.9283   -0.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.6540   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.6808   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521    1.0183   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.1181   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.1869    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    1.3124    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    1.6152    1.9692 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.7978   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.1638   -1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -0.1860    0.2774 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    1.7210    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.4580    3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.9065   -2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.6877    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -1.4473   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.4276   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    0.6427   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    2.0310   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.5439    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.2368   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.8502   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.4502    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    2.2152    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    0.0041    0.5717 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18  2  1  0
  8  4  1  0
  1 19  1  0
  1 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₄FN₅O₂

Average Molecular Weight

255.253

Monoisotopic Molecular Weight

255.113152874

IUPAC Name

2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-6,9-dihydro-1H-purin-6-one

Traditional Name

2-amino-9-[3-(fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1

InChI Identifier

InChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)

InChI Key

CEIVUGLBKBWVAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Aminopyrimidine
Pyrimidone
Pyrimidine
N-substituted imidazole
Azole
Heteroaromatic compound
Vinylogous amide
Imidazole
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary alcohol
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
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)

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	-0.97	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.33 m³·mol⁻¹	ChemAxon
Polarizability	24.34 Å³	ChemAxon
Number of Rings	2	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]+	160.538	30932474
DeepCCS	[M-H]-	158.18	30932474
DeepCCS	[M-2H]-	192.406	30932474
DeepCCS	[M+Na]+	167.79	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine	NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1	3078.0	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine	NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1	2304.7	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine	NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1	2730.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)[NH]1	2391.3	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)[NH]1	2579.3	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #1	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)[NH]1	3508.2	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	2442.7	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	2533.4	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #2	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C)C2=O	3563.5	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C	2428.2	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C	2709.1	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C	3487.5	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C	2503.8	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C	2697.4	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TMS,isomer #4	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C	3503.8	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2401.4	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	2685.8	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=O	3107.5	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2471.5	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	2634.9	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #2	C[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3157.2	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2523.9	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	2789.2	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C)[Si](C)(C)C	3133.6	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2516.0	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2766.4	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TMS,isomer #1	C[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=O	2846.4	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	2812.0	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3018.9	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)[NH]1	3533.4	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	2870.1	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	2986.7	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N)N([Si](C)(C)C(C)(C)C)C2=O	3560.7	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	2847.2	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3134.9	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)[NH]1)[Si](C)(C)C(C)(C)C	3458.7	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C	2951.6	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C	3098.3	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C	3463.2	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	2982.0	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3320.6	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=O	3252.9	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3100.3	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3282.7	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC2=C(N=CN2CCC(CF)CO[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3279.9	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3120.3	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3378.0	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC2=C(N=CN2CCC(CO)CF)C(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.4	Standard polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3264.7	Semi standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3558.8	Standard non polar	33892256
9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CF)CCN1C=NC2=C1N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=O	3132.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ar-2490000000-324a7990abc78c5c56d7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine GC-MS (TBDMS_1_3) - 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 - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 10V, Positive-QTOF	splash10-0a4i-0190000000-2470cd05365a177dc9b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 20V, Positive-QTOF	splash10-0a4i-0090000000-c17a83851c779c520379	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 40V, Positive-QTOF	splash10-000i-2900000000-4c96a8e5316fd427a239	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 10V, Negative-QTOF	splash10-0udi-0190000000-0825c0cc22d830f485d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 20V, Negative-QTOF	splash10-0uxr-8790000000-aa1bf372d84216634330	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine 40V, Negative-QTOF	splash10-0159-6900000000-65cfeb82c4a483023097	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

9848020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11673291

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 9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine (HMDB0245591)

MOL for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

3D MOL for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

3D SDF for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

3D-SDF for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

PDB for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

3D PDB for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

SMILES for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

INCHI for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

Structure for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

3D Structure for HMDB0245591 (9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra