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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:28:33 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033718

Secondary Accession Numbers

HMDB33718

Metabolite Identification

Common Name

Clitocine

Description

Clitocine belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Clitocine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make clitocine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Clitocine.

Structure

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

HMDB0033718
     RDKit          3D
Clitocine
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.3732   -0.1215    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.2042   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.7282   -1.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.0213   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7882   -1.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2689   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.0173    0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3097    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.0442    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.2640    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4566    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -0.1551    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.2953   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    0.6916   -1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.6036   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.3260   -2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.0269    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.5796    1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8814    0.1547    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -1.9170    1.7298 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.1726    0.4949   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.9268    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.4497   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.3790    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.3450   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.3585    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5358    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.1639    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.6637   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.2102   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.5876   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.6567   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.0375   -2.7081 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17  2  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  CHG  2  18   1  20  -1
M  END


  Mrv0541 05061307192D          

 20 21  0  0  0  0            999 V2000
    0.8443    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    1.0095    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
   -1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    0.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666    1.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    2.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    4.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  1  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  2  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033718

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)

> <INCHI_KEY>
OHEMBWZZEKCBAS-UHFFFAOYSA-N

> <FORMULA>
C9H13N5O6

> <MOLECULAR_WEIGHT>
287.2294

> <EXACT_MASS>
287.086583173

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11494568361718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.6611403286666666

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.770381439487693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.833501486305121

> <JCHEM_PKA_STRONGEST_BASIC>
3.5567943876223826

> <JCHEM_POLAR_SURFACE_AREA>
179.56999999999996

> <JCHEM_REFRACTIVITY>
67.2678

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033718
     RDKit          3D
Clitocine
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.3732   -0.1215    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.2042   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.7282   -1.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.0213   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7882   -1.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2689   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.0173    0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3097    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.0442    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.2640    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4566    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -0.1551    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.2953   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    0.6916   -1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.6036   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.3260   -2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.0269    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.5796    1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8814    0.1547    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -1.9170    1.7298 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.1726    0.4949   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.9268    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.4497   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.3790    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.3450   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.3585    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5358    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.1639    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.6637   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.2102   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.5876   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.6567   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.0375   -2.7081 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17  2  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  CHG  2  18   1  20  -1
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.576   6.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.499   4.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.111   5.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.246   1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.135   6.585   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.380   5.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.778   2.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.341   3.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.905   4.215   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.683   0.799   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -7.404   3.452   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -4.968   4.537   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.810   2.969   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -4.620   0.477   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       1.896   7.662   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.135   8.125   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.845   6.156   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.089   0.317   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.525  -0.768   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.365   4.215   0.000  0.00  0.00           O+0
CONECT    1    3   15                                                       
CONECT    2   11   12                                                       
CONECT    3    1    5   20                                                  
CONECT    4    7    8   14                                                  
CONECT    5    3    6   16                                                  
CONECT    6    5    9   17                                                  
CONECT    7    4   10   11                                                  
CONECT    8    4   12   13                                                  
CONECT    9    6   13   20                                                  
CONECT   10    7                                                            
CONECT   11    2    7                                                       
CONECT   12    2    8                                                       
CONECT   13    8    9                                                       
CONECT   14    4   18   19                                                  
CONECT   15    1                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18   14                                                            
CONECT   19   14                                                            
CONECT   20    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0033718
HETATM    1  N1  UNL     1       5.373  -0.121   0.092  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.098   0.204  -0.442  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.938   0.728  -1.668  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.713   1.021  -2.132  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.635   0.788  -1.362  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.691   0.269  -0.126  1.00  0.00           C  
HETATM    7  N4  UNL     1       0.578   0.017   0.707  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.745   0.310   0.252  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.711   0.044   1.229  1.00  0.00           O  
HETATM   10  C5  UNL     1      -2.904   0.264   0.552  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.070  -0.457   1.194  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.197  -0.155   0.425  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.722  -0.295  -0.834  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.948   0.692  -1.782  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.228  -0.604  -0.856  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.663  -0.326  -2.074  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.969  -0.027   0.334  1.00  0.00           C  
HETATM   18  N5  UNL     1       3.070  -0.580   1.641  1.00  0.00           N1+
HETATM   19  O5  UNL     1       2.881   0.155   2.625  1.00  0.00           O  
HETATM   20  O6  UNL     1       3.374  -1.917   1.730  1.00  0.00           O1-
HETATM   21  H1  UNL     1       6.173   0.495  -0.176  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.495  -0.927   0.711  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.558   1.450  -3.131  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.708  -0.379   1.650  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.896   1.345  -0.086  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.054   1.358   0.512  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.828  -1.536   1.194  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.202  -0.164   2.261  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.062   0.664  -0.132  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.322  -1.210  -1.018  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.752   1.588  -1.415  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.039  -1.657  -0.527  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.911  -1.038  -2.708  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7   17   17
CONECT    7    8   24
CONECT    8    9   15   25
CONECT    9   10
CONECT   10   11   13   26
CONECT   11   12   27   28
CONECT   12   29
CONECT   13   14   15   30
CONECT   14   31
CONECT   15   16   32
CONECT   16   33
CONECT   17   18
CONECT   18   19   19   20
END

HMDB0033718
     RDKit          3D
Clitocine
 33 34  0  0  0  0  0  0  0  0999 V2000
    5.3732   -0.1215    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.2042   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    0.7282   -1.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.0213   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.7882   -1.3620 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2689   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.0173    0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.3097    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.0442    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.2640    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0699   -0.4566    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -0.1551    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.2953   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    0.6916   -1.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.6036   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.3260   -2.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.0269    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.5796    1.6410 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8814    0.1547    2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -1.9170    1.7298 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.1726    0.4949   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -0.9268    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.4497   -3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -0.3790    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    1.3450   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    1.3585    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279   -1.5358    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -0.1639    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.6637   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.2102   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524    1.5876   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389   -1.6567   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.0375   -2.7081 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  6 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17  2  1  0
 15  8  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  CHG  2  18   1  20  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-amino-5-nitro-4-(ribofuranosylamino)Pyrimidine	HMDB, MeSH
6-amino-5-nitro-4-imino-b-D-Ribofuranosylpyrimidine	HMDB
N-(6-amino-5-nitro-4-Pyrimidinyl)-b-D-ribofuranosylamine, 9ci	HMDB
Clitocine	MeSH

Chemical Formula

C₉H₁₃N₅O₆

Average Molecular Weight

287.2294

Monoisotopic Molecular Weight

287.086583173

IUPAC Name

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

105798-74-1

SMILES

NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O

InChI Identifier

InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)

InChI Key

OHEMBWZZEKCBAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Nitroaromatic compound
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
C-nitro compound
Organic nitro compound
Secondary alcohol
Organic oxoazanium
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Primary alcohol
Amine
Organonitrogen compound
Primary amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033718)
Cytoplasm (HMDB: HMDB0033718)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033718)

Source

Exogenous

Food

Food (HMDB: HMDB0033718)

Plant (HMDB: HMDB0033718)

Not Available

Nutrient (HMDB: HMDB0033718)

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0033718)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	228 - 230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	341700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.01 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.66	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	3.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.57 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.27 m³·mol⁻¹	ChemAxon
Polarizability	25.11 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
DarkChem	[M+H]+	163.746	31661259
DarkChem	[M-H]-	163.228	31661259
DeepCCS	[M+H]+	161.685	30932474
DeepCCS	[M-H]-	159.327	30932474
DeepCCS	[M-2H]-	192.341	30932474
DeepCCS	[M+Na]+	167.778	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.2	32859911
AllCCS	[M+Na]+	168.1	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	159.8	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clitocine	NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O	3394.4	Standard polar	33892256
Clitocine	NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O	2362.8	Standard non polar	33892256
Clitocine	NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O	2782.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clitocine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O)C1O	2570.3	Semi standard non polar	33892256
Clitocine,1TMS,isomer #2	C[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C1O	2615.2	Semi standard non polar	33892256
Clitocine,1TMS,isomer #3	C[Si](C)(C)OC1C(NC2=NC=NC(N)=C2[N+](=O)[O-])OC(CO)C1O	2605.0	Semi standard non polar	33892256
Clitocine,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O)C2O)=C1[N+](=O)[O-]	2695.5	Semi standard non polar	33892256
Clitocine,1TMS,isomer #5	C[Si](C)(C)N(C1=NC=NC(N)=C1[N+](=O)[O-])C1OC(CO)C(O)C1O	2590.9	Semi standard non polar	33892256
Clitocine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O	2565.1	Semi standard non polar	33892256
Clitocine,2TMS,isomer #10	C[Si](C)(C)N(C1=NC=NC(NC2OC(CO)C(O)C2O)=C1[N+](=O)[O-])[Si](C)(C)C	2732.3	Semi standard non polar	33892256
Clitocine,2TMS,isomer #11	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O)C2O)[Si](C)(C)C)=C1[N+](=O)[O-]	2702.8	Semi standard non polar	33892256
Clitocine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C	2558.3	Semi standard non polar	33892256
Clitocine,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C)C(O)C2O)=C1[N+](=O)[O-]	2667.1	Semi standard non polar	33892256
Clitocine,2TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O	2568.6	Semi standard non polar	33892256
Clitocine,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C1O[Si](C)(C)C	2577.7	Semi standard non polar	33892256
Clitocine,2TMS,isomer #6	C[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O[Si](C)(C)C)C2O)=C1[N+](=O)[O-]	2692.0	Semi standard non polar	33892256
Clitocine,2TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C1O	2612.6	Semi standard non polar	33892256
Clitocine,2TMS,isomer #8	C[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O)C2O[Si](C)(C)C)=C1[N+](=O)[O-]	2681.6	Semi standard non polar	33892256
Clitocine,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N)=C1[N+](=O)[O-])[Si](C)(C)C	2597.6	Semi standard non polar	33892256
Clitocine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C	2550.5	Semi standard non polar	33892256
Clitocine,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C1O	2698.9	Semi standard non polar	33892256
Clitocine,3TMS,isomer #11	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)=C1[N+](=O)[O-]	2674.1	Semi standard non polar	33892256
Clitocine,3TMS,isomer #12	C[Si](C)(C)OC1C(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])OC(CO)C1O	2695.0	Semi standard non polar	33892256
Clitocine,3TMS,isomer #13	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2663.4	Semi standard non polar	33892256
Clitocine,3TMS,isomer #14	C[Si](C)(C)N(C1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-])C1OC(CO)C(O)C1O	2673.1	Semi standard non polar	33892256
Clitocine,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1[N+](=O)[O-]	2650.3	Semi standard non polar	33892256
Clitocine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2557.0	Semi standard non polar	33892256
Clitocine,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1[N+](=O)[O-]	2651.5	Semi standard non polar	33892256
Clitocine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2560.7	Semi standard non polar	33892256
Clitocine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O)C1O	2673.2	Semi standard non polar	33892256
Clitocine,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O)C2O)[Si](C)(C)C)=C1[N+](=O)[O-]	2644.6	Semi standard non polar	33892256
Clitocine,3TMS,isomer #8	C[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1[N+](=O)[O-]	2667.9	Semi standard non polar	33892256
Clitocine,3TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C1O[Si](C)(C)C	2571.2	Semi standard non polar	33892256
Clitocine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1[N+](=O)[O-]	2647.5	Semi standard non polar	33892256
Clitocine,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1[N+](=O)[O-]	2704.3	Standard non polar	33892256
Clitocine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C1O	2689.6	Semi standard non polar	33892256
Clitocine,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C1O	2799.2	Standard non polar	33892256
Clitocine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-])[Si](C)(C)C	2686.4	Semi standard non polar	33892256
Clitocine,4TMS,isomer #11	C[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-])[Si](C)(C)C	2820.4	Standard non polar	33892256
Clitocine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2512.5	Semi standard non polar	33892256
Clitocine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2736.6	Standard non polar	33892256
Clitocine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O	2666.9	Semi standard non polar	33892256
Clitocine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O	2802.2	Standard non polar	33892256
Clitocine,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2639.8	Semi standard non polar	33892256
Clitocine,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2741.8	Standard non polar	33892256
Clitocine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C	2650.3	Semi standard non polar	33892256
Clitocine,4TMS,isomer #5	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C	2783.6	Standard non polar	33892256
Clitocine,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)=C1[N+](=O)[O-]	2642.7	Semi standard non polar	33892256
Clitocine,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)=C1[N+](=O)[O-]	2717.7	Standard non polar	33892256
Clitocine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O	2666.9	Semi standard non polar	33892256
Clitocine,4TMS,isomer #7	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O	2822.9	Standard non polar	33892256
Clitocine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C1O[Si](C)(C)C	2666.0	Semi standard non polar	33892256
Clitocine,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C1O[Si](C)(C)C	2782.8	Standard non polar	33892256
Clitocine,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2644.8	Semi standard non polar	33892256
Clitocine,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2725.0	Standard non polar	33892256
Clitocine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C	2663.5	Semi standard non polar	33892256
Clitocine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C)C1O[Si](C)(C)C	2822.5	Standard non polar	33892256
Clitocine,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2630.0	Semi standard non polar	33892256
Clitocine,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)=C1[N+](=O)[O-]	2771.0	Standard non polar	33892256
Clitocine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2658.7	Semi standard non polar	33892256
Clitocine,5TMS,isomer #3	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2843.5	Standard non polar	33892256
Clitocine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2649.5	Semi standard non polar	33892256
Clitocine,5TMS,isomer #4	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2814.5	Standard non polar	33892256
Clitocine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C1O[Si](C)(C)C	2665.2	Semi standard non polar	33892256
Clitocine,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C1O[Si](C)(C)C	2827.7	Standard non polar	33892256
Clitocine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2665.5	Semi standard non polar	33892256
Clitocine,6TMS,isomer #1	C[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2830.2	Standard non polar	33892256
Clitocine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O)C1O	2789.2	Semi standard non polar	33892256
Clitocine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C1O	2829.1	Semi standard non polar	33892256
Clitocine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(NC2=NC=NC(N)=C2[N+](=O)[O-])OC(CO)C1O	2811.1	Semi standard non polar	33892256
Clitocine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O)C2O)=C1[N+](=O)[O-]	2930.0	Semi standard non polar	33892256
Clitocine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=NC=NC(N)=C1[N+](=O)[O-])C1OC(CO)C(O)C1O	2821.0	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O	2978.1	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C1=NC=NC(NC2OC(CO)C(O)C2O)=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3112.4	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O)C2O)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3091.4	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C(C)(C)C	2983.2	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)=C1[N+](=O)[O-]	3091.4	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O	2974.5	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	2990.8	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=C1[N+](=O)[O-]	3108.0	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O	2987.2	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3102.3	Semi standard non polar	33892256
Clitocine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N)=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2977.6	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3187.4	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C1O	3280.6	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3241.8	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])OC(CO)C1O	3286.3	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3235.6	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-])C1OC(CO)C(O)C1O	3270.8	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3268.0	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3143.4	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1[N+](=O)[O-]	3267.9	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3151.0	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O)C1O	3289.3	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3227.6	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3272.9	Semi standard non polar	33892256
Clitocine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3131.6	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(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)=C1[N+](=O)[O-]	3427.1	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC(NC2OC(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)=C1[N+](=O)[O-]	3530.0	Standard non polar	33892256
Clitocine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O	3401.8	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O	3597.9	Standard non polar	33892256
Clitocine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3411.7	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N(C1=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	3611.0	Standard non polar	33892256
Clitocine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3306.8	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3548.0	Standard non polar	33892256
Clitocine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O	3457.0	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O	3637.9	Standard non polar	33892256
Clitocine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3376.0	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3568.2	Standard non polar	33892256
Clitocine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C(C)(C)C	3445.2	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O)C1O[Si](C)(C)C(C)(C)C	3629.9	Standard non polar	33892256
Clitocine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(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)=C1[N+](=O)[O-]	3375.1	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(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)=C1[N+](=O)[O-]	3551.2	Standard non polar	33892256
Clitocine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O	3401.2	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O	3634.7	Standard non polar	33892256
Clitocine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	3429.1	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C	3588.3	Standard non polar	33892256
Clitocine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3358.5	Semi standard non polar	33892256
Clitocine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3526.4	Standard non polar	33892256
Clitocine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3596.9	Semi standard non polar	33892256
Clitocine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(NC2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3807.0	Standard non polar	33892256
Clitocine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(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)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3519.0	Semi standard non polar	33892256
Clitocine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC(N(C2OC(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)[Si](C)(C)C(C)(C)C)=C1[N+](=O)[O-]	3729.9	Standard non polar	33892256
Clitocine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3563.0	Semi standard non polar	33892256
Clitocine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3807.8	Standard non polar	33892256
Clitocine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3556.7	Semi standard non polar	33892256
Clitocine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3794.6	Standard non polar	33892256
Clitocine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3551.4	Semi standard non polar	33892256
Clitocine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N(C2=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2[N+](=O)[O-])[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3769.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clitocine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i3-8490000000-02459086487f33341fdb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clitocine GC-MS (3 TMS) - 70eV, Positive	splash10-0fe0-4231900000-af0d28d1386e8ebba7bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clitocine 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 - Clitocine 10V, Positive-QTOF	splash10-000i-0190000000-72750cad8359059875c8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 20V, Positive-QTOF	splash10-03fr-1190000000-e214e7f9cfa155843bcf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 40V, Positive-QTOF	splash10-01ow-9400000000-ccf0a045b43e241f5426	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 10V, Negative-QTOF	splash10-000i-0090000000-964ddbc3c7c9ea5eb53f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 20V, Negative-QTOF	splash10-000i-6690000000-7af2e14540c823037d86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 40V, Negative-QTOF	splash10-0a4i-9710000000-8109304d262725a67df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 10V, Negative-QTOF	splash10-000j-0790000000-58ab8cc9a228f5be2022	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 20V, Negative-QTOF	splash10-01bi-1940000000-12b533772aec12a56d11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 40V, Negative-QTOF	splash10-05fs-6900000000-e6273595c3c504da9acb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 10V, Positive-QTOF	splash10-0a4i-0900000000-4de9ca2f4e7c9a2592e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 20V, Positive-QTOF	splash10-0a4i-0910000000-115845030f6e33c7d34b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clitocine 40V, Positive-QTOF	splash10-05fr-1900000000-5e246039477670813ae4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB011837

KNApSAcK ID

C00054808

Chemspider ID

9819660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clitocine

METLIN ID

Not Available

PubChem Compound

11644921

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Fortin H, Tomasi S, Delcros JG, Bansard JY, Boustie J: In vivo antitumor activity of clitocine, an exocyclic amino nucleoside isolated from Lepista inversa. ChemMedChem. 2006 Feb;1(2):189-96. [PubMed:16892351 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Clitocine (HMDB0033718)

MOL for HMDB0033718 (Clitocine)

3D MOL for HMDB0033718 (Clitocine)

3D SDF for HMDB0033718 (Clitocine)

3D-SDF for HMDB0033718 (Clitocine)

PDB for HMDB0033718 (Clitocine)

3D PDB for HMDB0033718 (Clitocine)

SMILES for HMDB0033718 (Clitocine)

INCHI for HMDB0033718 (Clitocine)

Structure for HMDB0033718 (Clitocine)

3D Structure for HMDB0033718 (Clitocine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra