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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-30 15:50:18 UTC

Update Date

2022-09-22 18:34:20 UTC

HMDB ID

HMDB0011640

Secondary Accession Numbers

HMDB11640

Metabolite Identification

Common Name

Uridine 2',3'-cyclic phosphate

Description

Uridine 2',3'-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugar's hydroxyl groups, forming a cyclical or ring structure. Cyclic phosphates are commonly found at the 3' end of mRNAs and other small RNAs. Uridine 2',3'-cyclic phosphate is a substrate for the enzyme 2',3'-cyclic nucleotide-3'-phosphodiesterase (CNPase, EC 3.1.4.37) which hydrolyses it to Uridine 2'-phosphate. CNPase is a unique RNase in that it only cleaves nucleoside 2',3'-cyclic phosphates and not the RNA internucleotide linkage, like other RNases such as RNase A and RNase T1.

Structure

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

HMDB0011640
     RDKit          3D
Uridine 2',3'-cyclic phosphate
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3806    0.3374   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.3769   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.4532   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.4090   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.4337    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5090    0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4094   -0.5026    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.2253    0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0637   -2.6014    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -3.3090    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.3890   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0426    0.3533    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    1.9579   -0.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3967    2.7810    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.6672   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.6926   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    0.4590   -0.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    1.2259    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.0355    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.2070    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.1384   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.0588   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4720    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.3599    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -2.6376   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -3.0825   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -3.6843    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -1.0580   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.5848   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -0.0244   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.8400    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  6
 15 29  1  0
 17 30  1  6
 20 31  1  0
M  END


  Mrv0541 02241201482D          

 20 22  0  0  1  0            999 V2000
    7.3786  -10.0062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0460   -9.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335  -10.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7134  -10.0062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4585  -10.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5518   -9.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443   -8.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -9.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3665   -8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296  -10.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6203   -8.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611  -10.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7905   -8.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5939   -9.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   -8.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134  -11.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460  -12.0604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335  -12.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585  -12.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786  -11.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
  1 14  1  1  0  0  0
 15 14  1  0  0  0  0
  5 16  1  6  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 16 17  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011640

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
HWDMHJDYMFRXOX-XVFCMESISA-N

> <FORMULA>
C9H11N2O8P

> <MOLECULAR_WEIGHT>
306.166

> <EXACT_MASS>
306.02530185

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
24.699985437895975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-1.6422703816666666

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.701346058916792

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7621871169083843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813280853111124

> <JCHEM_POLAR_SURFACE_AREA>
134.63000000000002

> <JCHEM_REFRACTIVITY>
59.6595

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3'-cyclic ump

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011640
     RDKit          3D
Uridine 2',3'-cyclic phosphate
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3806    0.3374   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.3769   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.4532   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.4090   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.4337    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5090    0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4094   -0.5026    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.2253    0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0637   -2.6014    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -3.3090    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.3890   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0426    0.3533    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    1.9579   -0.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3967    2.7810    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.6672   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.6926   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    0.4590   -0.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    1.2259    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.0355    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.2070    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.1384   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.0588   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4720    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.3599    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -2.6376   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -3.0825   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -3.6843    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -1.0580   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.5848   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -0.0244   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.8400    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  6
 15 29  1  0
 17 30  1  6
 20 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.773 -18.678   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.019 -17.773   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.249 -20.143   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.265 -18.678   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.789 -20.143   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.830 -17.982   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.616 -16.668   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      20.488 -18.203   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      19.351 -15.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.095 -18.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.958 -16.447   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.967 -20.394   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      22.009 -16.012   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.309 -18.202   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.988 -16.696   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.265 -21.608   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      15.019 -22.513   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      14.249 -23.846   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      15.789 -23.846   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.773 -21.608   0.000  0.00  0.00           O+0
CONECT    1    2    3   14                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5   20                                                  
CONECT    4    2    5    6                                                  
CONECT    5    3    4   16                                                  
CONECT    6    4   10   11                                                  
CONECT    7    8    9   13                                                  
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8    6   12                                                  
CONECT   11    9    6                                                       
CONECT   12   10                                                            
CONECT   13    7                                                            
CONECT   14    1   15                                                       
CONECT   15   14                                                            
CONECT   16    5   17                                                       
CONECT   17   18   19   20   16                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17    3                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0011640
HETATM    1  O1  UNL     1       5.381   0.337  -0.409  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.139   0.377  -0.225  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.301  -0.453  -0.940  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.938  -0.409  -0.737  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.363   0.434   0.156  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.038   0.509   0.394  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.409  -0.503   1.245  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.432  -1.225   0.705  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.064  -2.601   0.241  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.588  -3.309   1.329  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.032  -0.389  -0.432  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.043   0.353   0.108  1.00  0.00           O  
HETATM   13  P1  UNL     1      -2.698   1.958  -0.289  1.00  0.00           P  
HETATM   14  O5  UNL     1      -2.397   2.781   0.935  1.00  0.00           O  
HETATM   15  O6  UNL     1      -3.930   2.667  -1.166  1.00  0.00           O  
HETATM   16  O7  UNL     1      -1.315   1.693  -1.234  1.00  0.00           O  
HETATM   17  C8  UNL     1      -0.897   0.459  -0.825  1.00  0.00           C  
HETATM   18  C9  UNL     1       2.216   1.226   0.832  1.00  0.00           C  
HETATM   19  O8  UNL     1       1.717   2.036   1.684  1.00  0.00           O  
HETATM   20  N2  UNL     1       3.550   1.207   0.658  1.00  0.00           N  
HETATM   21  H1  UNL     1       3.755  -1.138  -1.664  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.323  -1.059  -1.301  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.255   1.472   0.911  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.209  -1.360   1.514  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.320  -2.638  -0.549  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.988  -3.082  -0.146  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.390  -3.684   1.797  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.416  -1.058  -1.243  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.071   3.585  -0.847  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.386  -0.024  -1.707  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.197   1.840   1.202  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   18
CONECT    6    7   17   23
CONECT    7    8
CONECT    8    9   11   24
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   17   28
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   29
CONECT   16   17
CONECT   17   30
CONECT   18   19   19   20
CONECT   20   31
END

HMDB0011640
     RDKit          3D
Uridine 2',3'-cyclic phosphate
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3806    0.3374   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    0.3769   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -0.4532   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.4090   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.4337    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5090    0.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4094   -0.5026    1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.2253    0.7054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0637   -2.6014    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -3.3090    1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.3890   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0426    0.3533    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    1.9579   -0.2889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3967    2.7810    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    2.6672   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.6926   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969    0.4590   -0.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    1.2259    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    2.0355    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497    1.2070    0.6575 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.1384   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.0588   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.4720    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.3599    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -2.6376   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -3.0825   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -3.6843    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -1.0580   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.5848   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -0.0244   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.8400    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  8 24  1  1
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  6
 15 29  1  0
 17 30  1  6
 20 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CUMP	ChEBI
Uridine 2',3'-cyclophosphate	ChEBI
Uridine, cyclic 2',3'-(hydrogen phosphate)	ChEBI
Uridine 2',3'-cyclophosphoric acid	Generator
Uridine, cyclic 2',3'-(hydrogen phosphoric acid)	Generator
Uridine 2',3'-cyclic phosphoric acid	Generator
1-(2,3-O-Phosphinico-a-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
1-(2,3-O-Phosphinico-alpha-delta-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
2',3'-CUMP	HMDB
Uridine 2',3'-cyclic monophosphate	HMDB
Uridine 2',3'-cyclophosphate, monosodium salt	MeSH

Chemical Formula

C₉H₁₁N₂O₈P

Average Molecular Weight

306.166

Monoisotopic Molecular Weight

306.02530185

IUPAC Name

1-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

2',3'-cyclic ump

CAS Registry Number

40632-52-8

SMILES

OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/t4-,6-,7-,8-/m1/s1

InChI Key

HWDMHJDYMFRXOX-XVFCMESISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2',3'-cyclic pyrimidine nucleotides. These are pyrimidine nucleotides in which the oxygen atoms linked to the C2 and C3 carbon atoms of the ribose moiety are both bonded the same phosphorus atom of the phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Cyclic pyrimidine nucleotides

Direct Parent

2',3'-cyclic pyrimidine nucleotides

Alternative Parents

Substituents

2',3'-cyclic pyrimidine ribonucleotide
Ribonucleoside 3'-phosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Pyrimidine
1,3_dioxaphospholane
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Urea
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2',3'-cyclic pyrimidine nucleotide (CHEBI:28637 )
2',3'-Cyclic nucleotides (C02355 )

Ontology

Not Available

Placenta (HMDB: HMDB0011640)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Source

Endogenous

Endogenous (HMDB: HMDB0011640)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pyrimidine Ribonucleosides Degradation (PathBank: SMP0002038)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.8 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.66 m³·mol⁻¹	ChemAxon
Polarizability	24.7 Å³	ChemAxon
Number of Rings	3	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]+	170.63	31661259
DarkChem	[M-H]-	160.152	31661259
DeepCCS	[M-2H]-	198.387	30932474
DeepCCS	[M+Na]+	173.616	30932474
AllCCS	[M+H]+	166.0	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	169.2	32859911
AllCCS	[M+Na]+	170.1	32859911
AllCCS	[M-H]-	159.8	32859911
AllCCS	[M+Na-2H]-	159.4	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Uridine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O	3414.1	Standard polar	33892256
Uridine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O	2432.9	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate	OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=CC(=O)NC1=O	3015.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Uridine 2',3'-cyclic phosphate,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O)O[C@H]12	2708.6	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,1TMS,isomer #2	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)[NH]C3=O)[C@@H]2O1	2713.9	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C=CN([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)C1=O	2779.4	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2727.0	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2710.8	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	3428.7	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	2780.0	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	2727.4	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	3705.9	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@@H]2O1	2785.3	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@@H]2O1	2735.4	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TMS,isomer #3	C[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C)C3=O)[C@@H]2O1	3436.9	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2798.0	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	2788.3	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C)O[C@H]12	3162.1	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O)O[C@H]12	2928.0	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)[NH]C3=O)[C@@H]2O1	2939.9	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C=CN([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)C1=O	2985.0	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3134.8	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3139.1	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)[NH]C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3622.4	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	3199.7	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	3169.6	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O)O[C@H]12	3730.5	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)[C@@H]2O1	3214.1	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)[C@@H]2O1	3144.8	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP1(=O)O[C@@H]2[C@@H](CO)O[C@@H](N3C=CC(=O)N([Si](C)(C)C(C)(C)C)C3=O)[C@@H]2O1	3544.1	Standard polar	33892256
Uridine 2',3'-cyclic phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3410.9	Semi standard non polar	33892256
Uridine 2',3'-cyclic phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3378.5	Standard non polar	33892256
Uridine 2',3'-cyclic phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=CC(=O)N([Si](C)(C)C(C)(C)C)C2=O)[C@@H]2OP(=O)(O[Si](C)(C)C(C)(C)C)O[C@H]12	3402.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine 2',3'-cyclic phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3930000000-eeef1c59101eac345740	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine 2',3'-cyclic phosphate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-4970000000-ba43e7e87e9b1da0ce7c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Uridine 2',3'-cyclic phosphate 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 - Uridine 2',3'-cyclic phosphate 10V, Positive-QTOF	splash10-03di-1901000000-0d360d67bf767c95b2c9	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 20V, Positive-QTOF	splash10-03di-5900000000-a9897f40443893ba5342	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 40V, Positive-QTOF	splash10-08fu-9400000000-239eade290faab347bc0	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 10V, Negative-QTOF	splash10-0bt9-5497000000-784d39c6cdcea534b626	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 20V, Negative-QTOF	splash10-01ox-9440000000-c6d0dde6755d0f4cdb28	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 40V, Negative-QTOF	splash10-0006-9100000000-0c839a884da572f801c3	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 10V, Negative-QTOF	splash10-0a4i-0009000000-296e5af1cfc5c172dc29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 20V, Negative-QTOF	splash10-0a4i-3389000000-ed033e9972509ec4ffa0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 40V, Negative-QTOF	splash10-002f-7390000000-0be4168504ae9e2d5691	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 10V, Positive-QTOF	splash10-002b-0901000000-13423eb865c91fd69b03	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 20V, Positive-QTOF	splash10-0bta-1905000000-eac4b0d63e2e24bf36d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Uridine 2',3'-cyclic phosphate 40V, Positive-QTOF	splash10-03di-3950000000-bfe76f46f1ed6470e081	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

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	27543620	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB028337

KNApSAcK ID

Not Available

Chemspider ID

388781

KEGG Compound ID

C02355

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439715

PDB ID

Not Available

ChEBI ID

28637

Food Biomarker Ontology

Not Available

VMH ID

23CUMP

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]

Enzymes

Enzyme Details

1. 2',3'-cyclic-nucleotide 3'-phosphodiesterase

General function:: Involved in 2',3'-cyclic-nucleotide 3'-phosphodiesterase activity
Specific function:: May participate in RNA metabolism in the myelinating cell, CNP is the third most abundant protein in central nervous system myelin (By similarity).
Gene Name:: CNP
Uniprot ID:: P09543
Molecular weight:: 47578.22

Showing metabocard for Uridine 2',3'-cyclic phosphate (HMDB0011640)

MOL for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

3D MOL for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

3D SDF for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

3D-SDF for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

PDB for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

3D PDB for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

SMILES for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

INCHI for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

Structure for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

3D Structure for HMDB0011640 (Uridine 2',3'-cyclic phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes