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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:46:51 UTC

Update Date

2021-09-26 22:56:03 UTC

HMDB ID

HMDB0246767

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytochlor

Description

5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on 5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytochlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytochlor 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

HMDB0246767
     RDKit          3D
Cytochlor
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.2654   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.1942   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.6486   -0.9689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6968   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.5062   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.1032    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.0837    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.2633    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.8517    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.9555    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.0137   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -1.1738   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.6334   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4140   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.9433    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0234    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -2.1470    1.6494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.4387    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -1.0226   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.7853    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.0065   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.6197    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.2832    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.6780   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.6154   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.7827    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.7439   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.6252    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.6091    1.4805 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END


  Mrv1533004231515262D          

 17 18  0  0  0  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246767

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)

> <INCHI_KEY>
NGGRGTWYSXYVDK-UHFFFAOYSA-N

> <FORMULA>
C9H12ClN3O4

> <MOLECULAR_WEIGHT>
261.66

> <EXACT_MASS>
261.0516336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.036573643307978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.236093571333333

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.787514982956775

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89489561433734

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2689439126222464

> <JCHEM_POLAR_SURFACE_AREA>
108.38000000000001

> <JCHEM_REFRACTIVITY>
57.8254

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246767
     RDKit          3D
Cytochlor
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.2654   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.1942   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.6486   -0.9689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6968   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.5062   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.1032    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.0837    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.2633    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.8517    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.9555    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.0137   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -1.1738   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.6334   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4140   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.9433    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0234    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -2.1470    1.6494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.4387    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -1.0226   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.7853    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.0065   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.6197    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.2832    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.6780   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.6154   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.7827    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.7439   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.6252    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.6091    1.4805 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  N   UNK     0       1.334  12.630   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   8.010   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.334   8.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334  11.090   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.009   2.854   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.285   1.447   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0257816
HETATM    1  N1  UNL     1       5.024   0.894   1.018  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.666   0.700   0.671  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.641   1.122   1.468  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.368   0.918   1.101  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.419   1.300   1.824  1.00  0.00           O  
HETATM    6  N3  UNL     1       1.080   0.295  -0.054  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.258   0.053  -0.491  1.00  0.00           C  
HETATM    8  C4  UNL     1      -0.695  -1.395  -0.242  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.170  -1.245  -0.579  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.286  -1.418  -1.952  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.423   0.197  -0.224  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.484   0.206   0.866  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.763   1.482   1.307  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.223   0.739   0.203  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.083  -0.139  -0.873  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.398   0.057  -0.521  1.00  0.00           C  
HETATM   17 CL1  UNL     1       4.697  -0.505  -1.581  1.00  0.00          CL  
HETATM   18  H1  UNL     1       5.655   0.053   0.915  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.439   1.769   1.355  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.408   0.254  -1.578  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.586  -1.615   0.857  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.171  -2.098  -0.882  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.802  -1.952  -0.018  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.152  -0.583  -2.466  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.800   0.797  -1.061  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.086  -0.363   1.743  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.355  -0.345   0.480  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.678   1.464   1.691  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.866  -0.642  -1.806  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15
CONECT    7    8   14   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24
CONECT   11   12   14   25
CONECT   12   13   26   27
CONECT   13   28
CONECT   15   16   16   29
CONECT   16   17
END

HMDB0246767
     RDKit          3D
Cytochlor
 29 30  0  0  0  0  0  0  0  0999 V2000
    5.2840   -0.2654   -0.3484 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.1942   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    0.6486   -0.9689 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6968   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    1.5062   -1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -0.1032    0.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.0837    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    1.2633    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.8517    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    1.9555    0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.0137   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -1.1738   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -0.6334   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.4140   -0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.9433    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -1.0234    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937   -2.1470    1.6494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8705    0.4387    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -1.0226   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -0.7853    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    2.0065   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641    1.6197    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.2832    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    2.6780   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.6154   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349   -1.7827    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   -1.7439   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -0.6252    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -1.6091    1.4805 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  7  1  0
  1 18  1  0
  1 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₂ClN₃O₄

Average Molecular Weight

261.66

Monoisotopic Molecular Weight

261.0516336

IUPAC Name

4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

4-amino-5-chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O1

InChI Identifier

InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)

InChI Key

NGGRGTWYSXYVDK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Aminopyrimidine
Halopyrimidine
Pyrimidone
Aryl chloride
Aryl halide
Hydropyrimidine
Imidolactam
Pyrimidine
Heteroaromatic compound
Oxolane
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Primary amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ALOGPS
logP	-1.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.83 m³·mol⁻¹	ChemAxon
Polarizability	24.04 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]+	155.244	30932474
DeepCCS	[M-H]-	152.886	30932474
DeepCCS	[M-2H]-	186.548	30932474
DeepCCS	[M+Na]+	161.573	30932474
AllCCS	[M+H]+	156.9	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	154.3	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytochlor	NC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O1	3638.5	Standard polar	33892256
Cytochlor	NC1=NC(=O)N(C=C1Cl)C1CC(O)C(CO)O1	3638.3	Standard polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytochlor,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	2382.4	Semi standard non polar	33892256
Cytochlor,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	2347.3	Standard non polar	33892256
Cytochlor,1TMS,isomer #1	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	3795.9	Standard polar	33892256
Cytochlor,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	2367.8	Semi standard non polar	33892256
Cytochlor,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	2371.3	Standard non polar	33892256
Cytochlor,1TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	3801.9	Standard polar	33892256
Cytochlor,1TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	2467.7	Semi standard non polar	33892256
Cytochlor,1TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	2410.8	Standard non polar	33892256
Cytochlor,1TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	3974.9	Standard polar	33892256
Cytochlor,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C	2375.3	Semi standard non polar	33892256
Cytochlor,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C	2400.9	Standard non polar	33892256
Cytochlor,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C	3331.6	Standard polar	33892256
Cytochlor,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl	2444.0	Semi standard non polar	33892256
Cytochlor,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl	2418.1	Standard non polar	33892256
Cytochlor,2TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO)O2)C=C1Cl	3352.8	Standard polar	33892256
Cytochlor,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl	2444.0	Semi standard non polar	33892256
Cytochlor,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl	2452.4	Standard non polar	33892256
Cytochlor,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C)O2)C=C1Cl	3387.7	Standard polar	33892256
Cytochlor,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C	2449.0	Semi standard non polar	33892256
Cytochlor,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C	2557.5	Standard non polar	33892256
Cytochlor,2TMS,isomer #4	C[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C	3545.0	Standard polar	33892256
Cytochlor,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl	2423.0	Semi standard non polar	33892256
Cytochlor,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl	2467.0	Standard non polar	33892256
Cytochlor,3TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)O2)C=C1Cl	2926.9	Standard polar	33892256
Cytochlor,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO	2422.9	Semi standard non polar	33892256
Cytochlor,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO	2575.7	Standard non polar	33892256
Cytochlor,3TMS,isomer #2	C[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)OC1CO	3013.4	Standard polar	33892256
Cytochlor,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	2420.3	Semi standard non polar	33892256
Cytochlor,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	2607.4	Standard non polar	33892256
Cytochlor,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O	3049.1	Standard polar	33892256
Cytochlor,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2434.6	Semi standard non polar	33892256
Cytochlor,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2590.6	Standard non polar	33892256
Cytochlor,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)CC1O[Si](C)(C)C	2681.0	Standard polar	33892256
Cytochlor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	2625.0	Semi standard non polar	33892256
Cytochlor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	2575.0	Standard non polar	33892256
Cytochlor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N)=NC2=O)OC1CO	3800.0	Standard polar	33892256
Cytochlor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	2621.8	Semi standard non polar	33892256
Cytochlor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	2597.0	Standard non polar	33892256
Cytochlor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O	3828.7	Standard polar	33892256
Cytochlor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	2710.6	Semi standard non polar	33892256
Cytochlor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	2648.0	Standard non polar	33892256
Cytochlor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl	3830.7	Standard polar	33892256
Cytochlor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	2820.7	Semi standard non polar	33892256
Cytochlor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	2861.5	Standard non polar	33892256
Cytochlor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3370.8	Standard polar	33892256
Cytochlor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl	2867.4	Semi standard non polar	33892256
Cytochlor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl	2885.1	Standard non polar	33892256
Cytochlor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO)O2)C=C1Cl	3350.0	Standard polar	33892256
Cytochlor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	2878.9	Semi standard non polar	33892256
Cytochlor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	2913.7	Standard non polar	33892256
Cytochlor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	3393.0	Standard polar	33892256
Cytochlor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C	2897.6	Semi standard non polar	33892256
Cytochlor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C	3006.2	Standard non polar	33892256
Cytochlor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2CC(O)C(CO)O2)C=C1Cl)[Si](C)(C)C(C)(C)C	3420.0	Standard polar	33892256
Cytochlor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	3073.4	Semi standard non polar	33892256
Cytochlor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	3106.7	Standard non polar	33892256
Cytochlor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O2)C=C1Cl	3158.3	Standard polar	33892256
Cytochlor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO	3088.1	Semi standard non polar	33892256
Cytochlor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO	3203.8	Standard non polar	33892256
Cytochlor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)OC1CO	3170.3	Standard polar	33892256
Cytochlor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3085.5	Semi standard non polar	33892256
Cytochlor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3245.0	Standard non polar	33892256
Cytochlor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O	3206.2	Standard polar	33892256
Cytochlor,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3274.8	Semi standard non polar	33892256
Cytochlor,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3372.6	Standard non polar	33892256
Cytochlor,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=C(Cl)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)CC1O[Si](C)(C)C(C)(C)C	3034.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9130000000-8051d1147e8fe9812e35	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochlor 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 - Cytochlor 10V, Positive-QTOF	splash10-0002-0910000000-f49842c6b2a041dbaca7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochlor 20V, Positive-QTOF	splash10-0002-1900000000-8f1fd3fc19887c73dd0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochlor 40V, Positive-QTOF	splash10-0002-2900000000-0373c367fd124fab5059	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochlor 10V, Negative-QTOF	splash10-03k9-0590000000-9e92ef6c76566f9f5e53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochlor 20V, Negative-QTOF	splash10-00r6-3930000000-cbbf1eed4c33405a9870	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochlor 40V, Negative-QTOF	splash10-0006-9300000000-4c9c4c20f66b5f1e9c14	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	¹H NMR Spectrum (1D, 300 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, 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	¹³C NMR Spectrum (1D, 800 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	¹H NMR Spectrum (1D, 900 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

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

301837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

340558

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 Cytochlor (HMDB0246767)

MOL for HMDB0246767 (Cytochlor)

3D MOL for HMDB0246767 (Cytochlor)

3D SDF for HMDB0246767 (Cytochlor)

3D-SDF for HMDB0246767 (Cytochlor)

PDB for HMDB0246767 (Cytochlor)

3D PDB for HMDB0246767 (Cytochlor)

SMILES for HMDB0246767 (Cytochlor)

INCHI for HMDB0246767 (Cytochlor)

Structure for HMDB0246767 (Cytochlor)

3D Structure for HMDB0246767 (Cytochlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra