MiMeDB: Showing metabocard for Uridine 2'-monophosphate (MMDBc0057190)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 20:23:46 UTC

Update Date

2022-11-09 20:23:46 UTC

Metabolite ID

MMDBc0057190

Metabolite Identification

Common Name

Uridine 2'-monophosphate

Description

Uridine 2'-phosphate 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. Uridine 2'-phosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make uridine 2'-phosphate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Uridine 2'-phosphate.

Structure

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

HMDB0011641
     RDKit          3D
Uridine 2'-phosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6804   -2.3791    1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.6846    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.9750   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.2010   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.1731   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.5783   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2410    1.8002    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.2603   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6062    3.3287    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    2.8930    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.0745   -0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242    0.8998   -2.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.0801   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1519   -1.2070   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.4963   -0.0798 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2386   -3.5898   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -2.0371    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -3.1993    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0776    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0319    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.6502    1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.8037   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.4510   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    0.7659   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.6960   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    3.6898   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    4.2067    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    3.0642    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.1198   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.3364   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2084    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.6070    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -3.6485    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.4317    2.3000 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 13  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  6
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 13 31  1  1
 17 32  1  0
 18 33  1  0
 21 34  1  0
M  END


  Mrv0541 02241201482D          

 21 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
    8.9512  -11.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5033  -12.2482    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553  -12.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1164  -11.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902  -12.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485  -11.4583    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 21  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057190

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
HQIDPEYTETUCNF-XVFCMESISA-N

> <FORMULA>
C9H13N2O9P

> <MOLECULAR_WEIGHT>
324.1813

> <EXACT_MASS>
324.035866536

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
26.453304231389357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.538808173

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.757294661780798

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.724486722660409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9803268482440686

> <JCHEM_POLAR_SURFACE_AREA>
165.86

> <JCHEM_REFRACTIVITY>
63.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
uridine 2'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011641
     RDKit          3D
Uridine 2'-phosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6804   -2.3791    1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.6846    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.9750   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.2010   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.1731   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.5783   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2410    1.8002    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.2603   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6062    3.3287    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    2.8930    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.0745   -0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242    0.8998   -2.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.0801   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1519   -1.2070   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.4963   -0.0798 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2386   -3.5898   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -2.0371    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -3.1993    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0776    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0319    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.6502    1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.8037   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.4510   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    0.7659   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.6960   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    3.6898   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    4.2067    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    3.0642    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.1198   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.3364   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2084    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.6070    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -3.6485    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.4317    2.3000 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 13  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  6
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 13 31  1  1
 17 32  1  0
 18 33  1  0
 21 34  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      16.709 -21.719   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      17.739 -22.863   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      18.770 -24.008   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.884 -21.833   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.595 -23.894   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.344 -21.389   0.000  0.00  0.00           O+0
CONECT    1    2    3   14                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5   21                                                  
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                                                            
CONECT   21    3                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0011641
HETATM    1  O1  UNL     1       4.680  -2.379   1.060  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.700  -1.685   0.693  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.065  -1.975  -0.496  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.975  -1.201  -0.902  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.525  -0.173  -0.159  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.412   0.578  -0.624  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.241   1.800   0.008  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.938   2.260  -0.580  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.606   3.329   0.255  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.947   2.893   1.510  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.855   1.074  -0.712  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.124   0.900  -2.071  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.925  -0.080  -0.314  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.152  -1.207  -1.061  1.00  0.00           O  
HETATM   15  P1  UNL     1      -1.591  -2.496  -0.080  1.00  0.00           P  
HETATM   16  O6  UNL     1      -2.239  -3.590  -0.914  1.00  0.00           O  
HETATM   17  O7  UNL     1      -2.702  -2.037   1.113  1.00  0.00           O  
HETATM   18  O8  UNL     1      -0.250  -3.199   0.690  1.00  0.00           O  
HETATM   19  C9  UNL     1       2.171   0.078   0.993  1.00  0.00           C  
HETATM   20  O9  UNL     1       1.764   1.032   1.696  1.00  0.00           O  
HETATM   21  N2  UNL     1       3.223  -0.650   1.409  1.00  0.00           N  
HETATM   22  H1  UNL     1       3.436  -2.804  -1.084  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.500  -1.451  -1.834  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.417   0.766  -1.716  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.647   2.696  -1.558  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.480   3.690  -0.327  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.915   4.207   0.326  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.205   3.064   2.116  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.748   1.120  -0.092  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.420   1.336  -2.637  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.065  -0.208   0.774  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.487  -1.607   0.692  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.513  -3.648   1.527  1.00  0.00           H  
HETATM   34  H13 UNL     1       3.698  -0.432   2.300  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4    4   22
CONECT    4    5   23
CONECT    5    6   19
CONECT    6    7   13   24
CONECT    7    8
CONECT    8    9   11   25
CONECT    9   10   26   27
CONECT   10   28
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   31
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   32
CONECT   18   33
CONECT   19   20   20   21
CONECT   21   34
END

HMDB0011641
     RDKit          3D
Uridine 2'-phosphate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6804   -2.3791    1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001   -1.6846    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -1.9750   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -1.2010   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.1731   -0.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.5783   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2410    1.8002    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    2.2603   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6062    3.3287    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    2.8930    1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.0745   -0.7124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1242    0.8998   -2.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.0801   -0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1519   -1.2070   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.4963   -0.0798 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2386   -3.5898   -0.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022   -2.0371    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -3.1993    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708    0.0776    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0319    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2228   -0.6502    1.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -2.8037   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -1.4510   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    0.7659   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    2.6960   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    3.6898   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    4.2067    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    3.0642    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.1198   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.3364   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2084    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.6070    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -3.6485    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.4317    2.3000 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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21  2  1  0
 13  6  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  6
  8 25  1  6
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  1
 12 30  1  0
 13 31  1  1
 17 32  1  0
 18 33  1  0
 21 34  1  0
M  END

Synonyms

Value	Source
Uridine 2'-monophosphate	ChEBI
Uridine 2'-monophosphoric acid	Generator
Uridine 2'-phosphoric acid	Generator
2'-Phosphouridine	HMDB
2'-UMP	HMDB
2'-Uridylate	HMDB
2'-Uridylic acid	HMDB
Uridine 2'-(dihydrogen phosphate)	HMDB

Molecular Formula

C₉H₁₃N₂O₉P

Average Mass

324.1813

Monoisotopic Mass

324.035866536

IUPAC Name

{[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

uridine 2'-phosphate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine ribonucleoside 2'-monophosphate (CHEBI:28070 )
uridine phosphate (CHEBI:28070 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	12.4 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	0.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	63.44 m³·mol⁻¹	ChemAxon
Polarizability	26.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9210000000-6afa45b4a6961e0453e6	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9151200000-e0a01229f4212ff7f3f9	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0910000000-b223591ac37bb4835a0d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-c0c39b650ce0a7d36d99	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2900000000-42691e55ad6cc6b8dbeb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-024l-9246000000-91f86f9f2ff06edbdce7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-9110000000-85bdfa2e17418427a71d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-6595c14ab9ca67165447	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-f40929c86dd50c03a6f6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9222000000-33657b40ac572e2680bb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9220000000-622e70c66f0c8ba9cce6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03fr-0917000000-cdfeb50353311b612608	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7902000000-a378bfa03abe7ffe4c78	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-9710000000-ca9fbb7e8c8b6d061033	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Placenta

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0011641

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028338

KNApSAcK ID

Not Available

Chemspider ID

91808

KEGG Compound ID

C03031

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101609

PDB ID

Not Available

ChEBI ID

28070

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Uridine 2'-monophosphate (MMDBc0057190)

MOL for #<Metabolite:0x0000556b6ad2e0f8>

3D MOL for #<Metabolite:0x0000556b6ad2e0f8>

3D SDF for #<Metabolite:0x0000556b6ad2e0f8>

3D-SDF for #<Metabolite:0x0000556b6ad2e0f8>

PDB for #<Metabolite:0x0000556b6ad2e0f8>

3D PDB for #<Metabolite:0x0000556b6ad2e0f8>

SMILES for #<Metabolite:0x0000556b6ad2e0f8>

INCHI for #<Metabolite:0x0000556b6ad2e0f8>

Structure for #<Metabolite:0x0000556b6ad2e0f8>

3D Structure for #<Metabolite:0x0000556b6ad2e0f8>