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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:02:01 UTC

Update Date

2021-09-26 22:51:06 UTC

HMDB ID

HMDB0243807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one

Description

3-Deazauridine belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review very few articles have been published on 3-Deazauridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245852
     RDKit          3D
3-Deazauridine
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.1149    0.5176   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.2094   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.4970   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.1746   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.4485   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.4354    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.7090    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.3851   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.6437   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.3867   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.6672   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.8758   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.9537   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.4882    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.0225    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0196    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3985    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.9761   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.3669    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.7114    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.1746    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5252   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.5767    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -0.0278   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.1725   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.7801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.2488    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.4936    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.5563    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -2.7954    0.5092 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652309102123022D          

 17 18  0  0  0  0            999 V2000
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243807

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=CC(O)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2

> <INCHI_KEY>
CBOKZNLSFMZJJA-UHFFFAOYSA-N

> <FORMULA>
C10H13NO6

> <MOLECULAR_WEIGHT>
243.215

> <EXACT_MASS>
243.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.91703415161131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.942102806

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.556989575619749

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.242947097658188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802992542620173

> <JCHEM_POLAR_SURFACE_AREA>
110.46000000000002

> <JCHEM_REFRACTIVITY>
56.5339

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245852
     RDKit          3D
3-Deazauridine
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.1149    0.5176   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.2094   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.4970   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.1746   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.4485   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.4354    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.7090    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.3851   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.6437   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.3867   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.6672   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.8758   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.9537   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.4882    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.0225    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0196    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3985    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.9761   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.3669    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.7114    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.1746    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5252   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.5767    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -0.0278   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.1725   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.7801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.2488    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.4936    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.5563    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -2.7954    0.5092 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136   5.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.517  -0.748   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.242   3.846   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0243807
HETATM    1  O1  UNL     1       0.990   1.423   1.806  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.723   0.776   0.982  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.055   0.689   1.270  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.907   0.008   0.427  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.263  -0.102   0.685  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.333  -0.564  -0.697  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.981  -0.449  -0.945  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.168   0.211  -0.125  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.237   0.380  -0.302  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.967   0.129   0.885  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.260   0.272   0.377  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.315   0.020   1.415  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.133   0.938   2.438  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.263  -0.719  -0.744  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.246  -0.448  -1.680  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.861  -0.511  -1.317  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.032   0.164  -2.521  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.506   1.141   2.156  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.622   0.337   1.521  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.960  -1.112  -1.393  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.545  -0.901  -1.826  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.438   1.445  -0.548  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.349   1.304   0.010  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.294   0.265   0.940  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.270  -1.030   1.779  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.379   1.548   2.277  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.336  -1.736  -0.330  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.914  -0.239  -2.574  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.380  -1.493  -1.426  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.380   0.910  -2.541  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4   18
CONECT    4    5    6
CONECT    5   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   16   22
CONECT   10   11
CONECT   11   12   14   23
CONECT   12   13   24   25
CONECT   13   26
CONECT   14   15   16   27
CONECT   15   28
CONECT   16   17   29
CONECT   17   30
END

HMDB0245852
     RDKit          3D
3-Deazauridine
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.1149    0.5176   -2.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.2094   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    0.4970   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    0.1746   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.4485   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.4354    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.7090    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.3851   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -0.6437   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    0.3867   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.6672   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.8758   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.9537   -1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.4882    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.0225    2.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -1.0196    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.3985    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    0.9761   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.3669    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.7114    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.1746    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.5252   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    1.5767    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -0.0278   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.1725   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.7801   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -1.2488    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.4936    2.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132   -0.5563    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -2.7954    0.5092 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  8  2  1  0
 16  9  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3 Deazauridine	HMDB
4-Hydroxy-1-(beta-D-ribopentofuranosyl)-2-pyridone	HMDB

Chemical Formula

C₁₀H₁₃NO₆

Average Molecular Weight

243.215

Monoisotopic Molecular Weight

243.074287143

IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,2-dihydropyridin-2-one

Traditional Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=CC(O)=CC1=O

InChI Identifier

InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2

InChI Key

CBOKZNLSFMZJJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
Pentose monosaccharide
Dihydropyridine
Hydroxypyridine
Pyridinone
Hydropyridine
Monosaccharide
Pyridine
Heteroaromatic compound
Oxolane
Vinylogous acid
Lactam
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-1.9	ChemAxon
logS	-0.22	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.53 m³·mol⁻¹	ChemAxon
Polarizability	22.92 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]+	147.771	30932474
DeepCCS	[M-H]-	145.414	30932474
DeepCCS	[M-2H]-	179.602	30932474
DeepCCS	[M+Na]+	155.373	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one	OCC1OC(C(O)C1O)N1C=CC(O)=CC1=O	2094.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one	OCC1OC(C(O)C1O)N1C=CC(O)=CC1=O	2094.6	Standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	2469.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	2361.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	3854.6	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	2457.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	2325.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	3771.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	2485.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	2305.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	3747.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	2493.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	2327.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	3623.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O	2478.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O	2439.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O	3113.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O	2442.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O	2420.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O	3162.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C	2454.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C	2408.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C	3145.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C	2439.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C	2398.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C	3051.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #5	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	2473.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #5	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	2396.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #5	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	3106.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #6	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	2479.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #6	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	2382.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TMS,isomer #6	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	3074.9	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O	2432.8	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O	2483.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O	2807.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C	2443.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C	2460.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C	2791.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2408.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2460.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2668.3	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2419.8	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2422.9	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TMS,isomer #4	C[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2726.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2390.6	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2472.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C)=CC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2474.6	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	2754.2	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	2600.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O	3788.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	2745.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	2572.2	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=CC(O)=CC1=O	3718.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	2755.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	2551.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O	3695.8	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	2747.7	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	2564.7	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O)C=C1	3604.6	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O	2940.4	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O	2886.0	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O	3227.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	2935.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	2874.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3225.2	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	2948.1	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	2861.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3206.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C(C)(C)C	2938.1	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C(C)(C)C	2849.3	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=CC(O)=CC2=O)C1O[Si](C)(C)C(C)(C)C	3138.7	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	2932.5	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	2848.8	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3218.1	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	2934.0	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	2837.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3195.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3150.6	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3123.5	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3068.5	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3160.4	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3098.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3055.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3118.8	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3104.6	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2966.4	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3144.9	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3065.4	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	2997.0	Standard polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3310.6	Semi standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3272.1	Standard non polar	33892256
1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=CC(O[Si](C)(C)C(C)(C)C)=CC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2892.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dl-9420000000-4a3432fcc9be88c0f3ab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 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 - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 10V, Positive-QTOF	splash10-014i-3900000000-f9223448ef2a9f6bfe24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 20V, Positive-QTOF	splash10-03di-3910000000-00dd4d7a29d5cb61b385	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 40V, Positive-QTOF	splash10-03e9-9500000000-dc93fec20d52688ba4fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 10V, Negative-QTOF	splash10-01vo-0690000000-f150b1643cdef2916d3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 20V, Negative-QTOF	splash10-0ir3-1930000000-441151ed5c255abc7aa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one 40V, Negative-QTOF	splash10-0006-9400000000-9ec495549ad3a953f57d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10439616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54676525

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one (HMDB0243807)

MOL for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

3D MOL for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

3D SDF for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

3D-SDF for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

PDB for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

3D PDB for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

SMILES for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

INCHI for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

Structure for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

3D Structure for HMDB0243807 (1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyhydropyridin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra