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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-02 21:57:24 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytidine 3'-monophosphate

Description

Cytidine 3'-monophosphate, also known as CMP or 3'-cytidylic acid, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Cytidine 3'-monophosphate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Cytidine 3'-monophosphate.

Structure

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

HMDB0240312
     RDKit          3D
Cytidine 3'-monophosphate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.7459    1.6347    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.0454    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.4650    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.1092    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.1252    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.7484   -0.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1793   -0.4660   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.9737   -1.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9956   -0.7436   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5847   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.1738    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8243    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.1436    0.9807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1040    0.4398    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.7250    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    1.6273    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.1598    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -1.0391    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.4427   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.4343   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.0170   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    1.0378    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    2.6554    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.4565    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.5618    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.8559   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.0166   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.2351   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2922   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.6401   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.8706   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -1.6983    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    1.8202   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.8676    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.4347    2.0153 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  2  0
 17  6  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  1
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  6
 15 32  1  0
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END


  Mrv1652310301916352D          

 21 22  0  0  0  0            999 V2000
 9999.542710001.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8068 9999.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8068 9998.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.321310000.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8911 9998.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0358 9999.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.321410000.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6068 9999.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6068 9998.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3213 9998.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0358 9998.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4199 9999.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.752510000.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.007410000.8814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.832410000.8814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.087310000.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.558410002.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.145110001.5490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.146110000.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.861010001.1367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.317310001.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  4  2  0  0  0  0
  9  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14  1  1  6  0  0  0
 13  6  1  1  0  0  0
 16  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240312

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
UOOOPKANIPLQPU-XVFCMESISA-N

> <FORMULA>
C9H14N3O8P

> <MOLECULAR_WEIGHT>
323.1965

> <EXACT_MASS>
323.051850951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.175500831379907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-3.213644082365966

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.906314798716843

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9227119253827052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17866294869486177

> <JCHEM_POLAR_SURFACE_AREA>
175.13999999999996

> <JCHEM_REFRACTIVITY>
65.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240312
     RDKit          3D
Cytidine 3'-monophosphate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.7459    1.6347    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.0454    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.4650    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.1092    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.1252    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.7484   -0.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1793   -0.4660   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.9737   -1.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9956   -0.7436   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5847   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.1738    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8243    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.1436    0.9807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1040    0.4398    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.7250    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    1.6273    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.1598    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -1.0391    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.4427   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.4343   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.0170   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    1.0378    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    2.6554    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.4565    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.5618    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.8559   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.0166   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.2351   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2922   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.6401   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.8706   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -1.6983    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    1.8202   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.8676    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.4347    2.0153 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  2  0
 17  6  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  1
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  6
 15 32  1  0
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END

HEADER    PROTEIN                                 30-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-19         0                                  
HETATM    1  O   UNK     0    8665.8138669.566   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8670.0398666.120   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8670.0398664.581   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8663.5338668.403   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8660.8638663.786   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0    8664.8678666.097   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8663.5338666.867   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8662.1998666.097   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8662.1998664.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8663.5338663.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.8678664.557   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8667.4508665.942   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8666.2058666.847   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.6808668.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.2208668.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6968666.847   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8671.4428670.891   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0    8670.6718669.558   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0    8670.6738668.018   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8672.0078668.789   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8669.1268669.558   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3   16                                                       
CONECT    3    2                                                            
CONECT    4    7                                                            
CONECT    5    9                                                            
CONECT    6    7   11   13                                                  
CONECT    7    8    6    4                                                  
CONECT    8    7    9                                                       
CONECT    9   10    8    5                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12   13   16                                                       
CONECT   13   14   12    6                                                  
CONECT   14   13   15    1                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   12    2                                                  
CONECT   17   18                                                            
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0240312
HETATM    1  N1  UNL     1       5.746   1.635   0.851  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.490   1.045   0.566  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.769   0.465   1.598  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.542  -0.109   1.314  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.025  -0.125   0.072  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.745  -0.748  -0.106  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.179  -0.466  -1.355  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.105  -0.974  -1.166  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.996  -0.744  -2.355  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.157   0.585  -2.658  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.556  -0.174   0.047  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.581  -0.824   0.732  1.00  0.00           O  
HETATM   13  P1  UNL     1      -3.924   0.144   0.981  1.00  0.00           P  
HETATM   14  O4  UNL     1      -4.104   0.440   2.462  1.00  0.00           O  
HETATM   15  O5  UNL     1      -5.283  -0.725   0.428  1.00  0.00           O  
HETATM   16  O6  UNL     1      -3.783   1.627   0.193  1.00  0.00           O  
HETATM   17  C8  UNL     1      -0.279  -0.160   0.868  1.00  0.00           C  
HETATM   18  O7  UNL     1      -0.397  -1.039   1.920  1.00  0.00           O  
HETATM   19  C9  UNL     1       2.745   0.443  -0.901  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.272   0.434  -2.066  1.00  0.00           O  
HETATM   21  N3  UNL     1       3.953   1.017  -0.663  1.00  0.00           N  
HETATM   22  H1  UNL     1       6.612   1.038   0.878  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.848   2.655   1.038  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.153   0.457   2.621  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.991  -0.562   2.148  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.775  -1.856  -0.024  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.047  -2.017  -0.856  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.491  -1.235  -3.227  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.946  -1.292  -2.217  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.376   0.640  -3.636  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.816   0.871  -0.211  1.00  0.00           H  
HETATM   32  H11 UNL     1      -5.107  -1.698   0.599  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.625   1.820  -0.281  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.006   0.868   1.165  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.279  -1.435   2.015  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   21   21
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6   19
CONECT    6    7   17   26
CONECT    7    8
CONECT    8    9   11   27
CONECT    9   10   28   29
CONECT   10   30
CONECT   11   12   17   31
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   32
CONECT   16   33
CONECT   17   18   34
CONECT   18   35
CONECT   19   20   20   21
END

HMDB0240312
     RDKit          3D
Cytidine 3'-monophosphate
 35 36  0  0  0  0  0  0  0  0999 V2000
    5.7459    1.6347    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.0454    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.4650    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.1092    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -0.1252    0.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.7484   -0.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1793   -0.4660   -1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.9737   -1.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9956   -0.7436   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.5847   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.1738    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5805   -0.8243    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    0.1436    0.9807 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.1040    0.4398    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2833   -0.7250    0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    1.6273    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -0.1598    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3969   -1.0391    1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.4427   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.4343   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    1.0170   -0.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118    1.0378    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8479    2.6554    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    0.4565    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -0.5618    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.8559   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -2.0166   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.2351   -3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -1.2922   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    0.6401   -3.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    0.8706   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065   -1.6983    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    1.8202   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.8676    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.4347    2.0153 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  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  2  0
 17  6  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  1
  8 27  1  1
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  6
 15 32  1  0
 16 33  1  0
 17 34  1  1
 18 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3'-Cytidylic acid	ChEBI
Cytidine 3'-phosphate	ChEBI
CYTIDINE-3'-monophosphATE	ChEBI
3'-Cytidylate	Generator
Cytidine 3'-phosphoric acid	Generator
CYTIDINE-3'-monophosphoric acid	Generator
Cytidine 3'-monophosphoric acid	Generator
CMP	HMDB
monoPhosphate, cytidine	HMDB
Acid, cytidylic	HMDB
Cytidylic acid	HMDB
3' CMP	HMDB
Cytidine monophosphate	HMDB
3'-CMP	HMDB
3'-Cytidinephosphoric acid	HMDB
3'-Cytosylic acid	HMDB
3’-CMP	HMDB
3’-cytidinephosphoric acid	HMDB
3’-cytosylic acid	HMDB
Cytidine 3’-monophosphate	HMDB
Ribocytidine 3'-monophosphate	HMDB
Ribocytidine 3’-monophosphate	HMDB
Cytidine 3'-monophosphate	ChEBI

Chemical Formula

C₉H₁₄N₃O₈P

Average Molecular Weight

323.1965

Monoisotopic Molecular Weight

323.051850951

IUPAC Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

84-52-6

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O

InChI Identifier

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChI Key

UOOOPKANIPLQPU-XVFCMESISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

cytidine 3'-phosphate (CHEBI:53013 )
pyrimidine ribonucleoside 3'-monophosphate (CHEBI:53013 )

Ontology

Not Available

Placenta (HMDB: HMDB0240312)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240312)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Baker	170.378	30932474
[M+H]+	Baker	170.981	30932474

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.92	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.42 m³·mol⁻¹	ChemAxon
Polarizability	27.18 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]+	158.557	30932474
DeepCCS	[M-H]-	156.162	30932474
DeepCCS	[M-2H]-	190.508	30932474
DeepCCS	[M+Na]+	165.615	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	166.3	32859911
AllCCS	[M+NH4]+	172.3	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	163.7	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	163.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.34 minutes	32390414
Predicted by Siyang on May 30, 2022	8.656 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	380.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	41.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.4 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	243.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	895.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	521.0 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	568.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	834.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	564.4 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	399.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytidine 3'-monophosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	3521.4	Standard polar	33892256
Cytidine 3'-monophosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	2531.0	Standard non polar	33892256
Cytidine 3'-monophosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O	3233.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytidine 3'-monophosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	2830.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	2808.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	2887.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1	2875.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	2742.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2841.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1	2864.7	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	2811.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C)C=C1	2841.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O)O[Si](C)(C)C	2865.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O)C=C1	2933.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1)[Si](C)(C)C	2869.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2769.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2804.4	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	4213.6	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	2853.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	2907.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O	3869.4	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C)C=C1	2815.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C)C=C1	2919.1	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C)C=C1	4240.1	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2810.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2834.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4037.8	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O)C=C1	2884.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O)C=C1	2903.9	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O)C=C1	4010.9	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	2804.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	2952.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	4141.2	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	2801.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	2825.5	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	4039.5	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2870.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2879.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3989.4	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2792.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2947.8	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	4111.2	Standard polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	2914.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	2911.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	3772.6	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2786.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2813.6	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3932.5	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2870.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2889.9	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3780.2	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	2789.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	2943.2	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O	3825.8	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	2889.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	2907.5	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O)C=C1	3605.5	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2837.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2902.1	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3657.8	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2901.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2907.0	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3591.2	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2839.8	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2914.0	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3640.8	Standard polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C	2866.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C	2912.4	Standard non polar	33892256
Cytidine 3'-monophosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C	3461.2	Standard polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2909.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	2887.4	Standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1	3439.8	Standard polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2844.1	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	2878.0	Standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C	3436.7	Standard polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2863.7	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2873.3	Standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3319.2	Standard polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2880.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	2886.6	Standard non polar	33892256
Cytidine 3'-monophosphate,5TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC1=O	3303.7	Standard polar	33892256
Cytidine 3'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2889.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2842.3	Standard non polar	33892256
Cytidine 3'-monophosphate,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3198.4	Standard polar	33892256
Cytidine 3'-monophosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	3090.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	3078.1	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O	3124.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1	3168.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	3236.1	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3299.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1	3341.7	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	3280.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3325.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N)=NC2=O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3312.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3396.8	Semi standard non polar	33892256
Cytidine 3'-monophosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C=C1)[Si](C)(C)C(C)(C)C	3314.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3458.7	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3343.1	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	4323.0	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O	3511.7	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O	3459.4	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O	4001.0	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3480.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3499.0	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4299.6	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3487.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3314.6	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4162.8	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3554.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3443.6	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	4141.0	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	3456.1	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	3518.5	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O	4189.1	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	3469.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	3322.2	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N)=NC1=O	4165.4	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3526.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3445.8	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	4118.7	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3470.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3518.7	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	4164.0	Standard polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3556.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3412.7	Standard non polar	33892256
Cytidine 3'-monophosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3958.4	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3633.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3419.1	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4083.9	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3701.6	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3567.1	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3977.9	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	3631.8	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	3655.3	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O	3941.1	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3717.2	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3526.4	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1	3876.0	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3674.9	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3595.4	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3836.3	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3705.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3546.6	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3858.8	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3677.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3617.8	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3821.0	Standard polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3677.3	Semi standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3575.0	Standard non polar	33892256
Cytidine 3'-monophosphate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3722.1	Standard polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3857.5	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3624.0	Standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1	3804.6	Standard polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3839.4	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3701.1	Standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OP(=O)(O)O[Si](C)(C)C(C)(C)C	3732.6	Standard polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3841.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3652.7	Standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)[C@H](O)[C@@H]1OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3661.2	Standard polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3842.0	Semi standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3682.5	Standard non polar	33892256
Cytidine 3'-monophosphate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC1=O	3647.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01961

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59906

KEGG Compound ID

C05822

BioCyc ID

CPD-3711

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66535

PDB ID

Not Available

ChEBI ID

53013

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1411751

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Cytidine 3'-monophosphate (HMDB0240312)

MOL for HMDB0240312 (Cytidine 3'-monophosphate)

3D MOL for HMDB0240312 (Cytidine 3'-monophosphate)

3D SDF for HMDB0240312 (Cytidine 3'-monophosphate)

3D-SDF for HMDB0240312 (Cytidine 3'-monophosphate)

PDB for HMDB0240312 (Cytidine 3'-monophosphate)

3D PDB for HMDB0240312 (Cytidine 3'-monophosphate)

SMILES for HMDB0240312 (Cytidine 3'-monophosphate)

INCHI for HMDB0240312 (Cytidine 3'-monophosphate)

Structure for HMDB0240312 (Cytidine 3'-monophosphate)

3D Structure for HMDB0240312 (Cytidine 3'-monophosphate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized