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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:45:49 UTC

Update Date

2021-09-26 23:02:16 UTC

HMDB ID

HMDB0250668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclopentenyl cytosine

Description

Cyclopentenyl cytosine, also known as cpe-c or 1-ccyd, belongs to the class of organic compounds known as cyclopentyl nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 2- or the 3- position with either a purine or pyrimidine base. Based on a literature review a significant number of articles have been published on Cyclopentenyl cytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclopentenyl cytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclopentenyl cytosine 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

HMDB0250668
     RDKit          3D
Cyclopentenyl cytosine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.1545    1.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.0333    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -0.1923   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.3101   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.2041   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.3294   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.1151    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.6232   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.1397    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -0.1589    1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.5593   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.5434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.9880   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    1.8611    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.0159    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.1054    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.1328    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0931    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.6631    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -0.2732   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4891   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.8027   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.9703    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.9950    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -1.4241   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    0.2907    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.2421   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.3392   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.4393   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.8922    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv1652309112109462D          

 17 18  0  0  0  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250668

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)

> <INCHI_KEY>
DUJGMZAICVPCBJ-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O4

> <MOLECULAR_WEIGHT>
239.231

> <EXACT_MASS>
239.090605911

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.834297440143864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.896512046

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.485904946340987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.160803853684651

> <JCHEM_PKA_STRONGEST_BASIC>
1.0874622816276212

> <JCHEM_POLAR_SURFACE_AREA>
119.38000000000001

> <JCHEM_REFRACTIVITY>
58.8467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cpe-C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250668
     RDKit          3D
Cyclopentenyl cytosine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.1545    1.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.0333    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -0.1923   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.3101   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.2041   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.3294   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.1151    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.6232   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.1397    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -0.1589    1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.5593   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.5434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.9880   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    1.8611    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.0159    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.1054    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.1328    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0931    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.6631    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -0.2732   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4891   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.8027   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.9703    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.9950    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -1.4241   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    0.2907    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.2421   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.3392   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.4393   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.8922    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.468  10.435   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.179   3.846   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.143   0.659   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.739   0.820   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0250668
HETATM    1  N1  UNL     1       5.037   0.154   1.217  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.716   0.033   0.715  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.568  -0.192  -0.637  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.284  -0.310  -1.125  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.220  -0.204  -0.285  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.106  -0.329  -0.811  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.025  -1.115   0.005  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.249  -0.623  -0.095  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.461  -1.140   0.580  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.018  -0.159   1.405  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.265   0.559  -1.005  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.123   1.543  -0.556  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.814   0.988  -0.988  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.630   1.861   0.050  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.372   0.016   1.033  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.344   0.105   1.767  1.00  0.00           O  
HETATM   17  N3  UNL     1       2.619   0.133   1.523  1.00  0.00           N  
HETATM   18  H1  UNL     1       5.443   1.093   1.444  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.672  -0.663   1.389  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.428  -0.273  -1.288  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.144  -0.489  -2.195  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.060  -0.803  -1.826  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.766  -1.970   0.605  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.206  -1.995   1.210  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.254  -1.424  -0.151  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.268   0.291   1.887  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.556   0.242  -2.044  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.033   1.339  -0.939  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.593   1.439  -1.968  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.420   1.892   0.646  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   17   17
CONECT    3    4    4   20
CONECT    4    5   21
CONECT    5    6   15
CONECT    6    7   13   22
CONECT    7    8    8   23
CONECT    8    9   11
CONECT    9   10   24   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29
CONECT   14   30
CONECT   15   16   16   17
END

HMDB0250668
     RDKit          3D
Cyclopentenyl cytosine
 30 31  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.1545    1.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    0.0333    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -0.1923   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -0.3101   -1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -0.2041   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.3294   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -1.1151    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.6232   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.1397    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -0.1589    1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.5593   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.5434   -0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8138    0.9880   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    1.8611    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.0159    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    0.1054    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191    0.1328    1.5227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    1.0931    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.6631    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -0.2732   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4891   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -0.8027   -1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.9703    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064   -1.9950    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -1.4241   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    0.2907    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    0.2421   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.3392   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.4393   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.8922    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17  2  2  0
 13  6  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CPE-c	HMDB
CPE-cytosine	HMDB
Cyclopentenyl cytosine, (1R-(1alpha,4beta,5alpha))-isomer	HMDB
1-CCyd	HMDB
4-Amino-1-(4,5-dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl)-2(1H)-pyrimidinone	HMDB
1-(4-Hydroxymethyl-2,3-dihydroxy-4-cyclopenten-1-yl)cytosine	HMDB
CCyd	HMDB
Cyclopentenyl cytosine	MeSH

Chemical Formula

C₁₀H₁₃N₃O₄

Average Molecular Weight

239.231

Monoisotopic Molecular Weight

239.090605911

IUPAC Name

4-amino-1-[4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

cpe-C

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O

InChI Identifier

InChI=1S/C10H13N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-3,6,8-9,14-16H,4H2,(H2,11,12,17)

InChI Key

DUJGMZAICVPCBJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclopentyl nucleosides. These are nucleoside analogues with a structure that consists of a cyclobutane that is substituted a the 1-position with a hydroxyl group and at the 2- or the 3- position with either a purine or pyrimidine base.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Cyclopentyl nucleosides

Direct Parent

Cyclopentyl nucleosides

Alternative Parents

Substituents

Cyclopentyl nucleoside
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	1.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.85 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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]+	157.608	30932474
DeepCCS	[M-H]-	155.25	30932474
DeepCCS	[M-2H]-	188.31	30932474
DeepCCS	[M+Na]+	163.701	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.3	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	152.7	32859911
AllCCS	[M+Na-2H]-	152.7	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.1194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	420.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	44.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	290.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	240.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	761.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	554.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	701.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	670.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	443.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	281.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopentenyl cytosine	NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O	4138.9	Standard polar	33892256
Cyclopentenyl cytosine	NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O	2027.3	Standard non polar	33892256
Cyclopentenyl cytosine	NC1=NC(=O)N(C=C1)C1C=C(CO)C(O)C1O	2598.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopentenyl cytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2472.6	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2532.2	Standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2859.1	Standard polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2452.6	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2651.2	Standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #2	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O	2988.8	Standard polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2480.2	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	2620.0	Standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #3	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C	3037.3	Standard polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2464.7	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2644.9	Standard non polar	33892256
Cyclopentenyl cytosine,4TMS,isomer #4	C[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1O[Si](C)(C)C	2921.0	Standard polar	33892256
Cyclopentenyl cytosine,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2496.0	Semi standard non polar	33892256
Cyclopentenyl cytosine,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2618.4	Standard non polar	33892256
Cyclopentenyl cytosine,5TMS,isomer #1	C[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2664.2	Standard polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3331.9	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3302.6	Standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2C=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3239.9	Standard polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3323.6	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3466.6	Standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3285.7	Standard polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3338.5	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3408.2	Standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3326.0	Standard polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3332.0	Semi standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3418.1	Standard non polar	33892256
Cyclopentenyl cytosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1O[Si](C)(C)C(C)(C)C	3224.8	Standard polar	33892256
Cyclopentenyl cytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3490.9	Semi standard non polar	33892256
Cyclopentenyl cytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3550.6	Standard non polar	33892256
Cyclopentenyl cytosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3113.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-9350000000-fb15e07bb7a5a86f430a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentenyl cytosine 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 - Cyclopentenyl cytosine 10V, Positive-QTOF	splash10-01ox-0490000000-19582f8f6ce85c1d25ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentenyl cytosine 20V, Positive-QTOF	splash10-03di-2900000000-689d3d8ed9f25d363705	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentenyl cytosine 40V, Positive-QTOF	splash10-014i-9100000000-fef9ee08d1388c6bb0c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentenyl cytosine 10V, Negative-QTOF	splash10-000i-0390000000-86c5e7f4162fe2e7c53c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentenyl cytosine 20V, Negative-QTOF	splash10-0006-5920000000-c310d096f99f1bd6ff70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentenyl cytosine 40V, Negative-QTOF	splash10-00kf-8910000000-7e699347632a8146696b	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

499373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

574333

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 Cyclopentenyl cytosine (HMDB0250668)

MOL for HMDB0250668 (Cyclopentenyl cytosine)

3D MOL for HMDB0250668 (Cyclopentenyl cytosine)

3D SDF for HMDB0250668 (Cyclopentenyl cytosine)

3D-SDF for HMDB0250668 (Cyclopentenyl cytosine)

PDB for HMDB0250668 (Cyclopentenyl cytosine)

3D PDB for HMDB0250668 (Cyclopentenyl cytosine)

SMILES for HMDB0250668 (Cyclopentenyl cytosine)

INCHI for HMDB0250668 (Cyclopentenyl cytosine)

Structure for HMDB0250668 (Cyclopentenyl cytosine)

3D Structure for HMDB0250668 (Cyclopentenyl cytosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra