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Showing metabocard for beta-D-ribosylnicotinate (HMDB0304540)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:34:33 UTC
Update Date2021-09-24 10:34:33 UTC
HMDB IDHMDB0304540
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-D-ribosylnicotinate
Description beta-d-ribosylnicotinate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). beta-d-ribosylnicotinate can be found in a number of food items such as turnip, chanterelle, garland chrysanthemum, and canola, which makes beta-d-ribosylnicotinate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304540 (beta-D-ribosylnicotinate)


  Mrv1533005141521502D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 10 18  2  0  0  0  0
M  CHG  2  10   1  17  -1
M  END
Download

3D MOL for HMDB0304540 (beta-D-ribosylnicotinate)

HMDB0304540
     RDKit          3D
beta-D-ribosylnicotinate
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6737    2.7273    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.5774    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    1.4466    0.0778 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2745    0.4203    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.8226   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -1.9035   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.6957    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.5135    0.2549 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3131   -0.2554    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.8768   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.7949   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.6180    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    2.9648    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.6325   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.7765   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -1.3120    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.8108    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.5709    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.9018   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -2.8784   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.5551    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    0.0793    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.1585   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.2247    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.4678   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    3.5285    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.0501   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.7384   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.1769   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.0072    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.5745    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  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 18  2  0
 18  4  1  0
 16  9  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
 18 31  1  0
M  CHG  2   3  -1   8   1
M  END
Download

3D SDF for HMDB0304540 (beta-D-ribosylnicotinate)


  Mrv1533005141521502D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -4.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 10 18  2  0  0  0  0
M  CHG  2  10   1  17  -1
M  END
> <DATABASE_ID>
HMDB0304540

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2

> <INCHI_KEY>
PUEDDPCUCPRQNY-UHFFFAOYSA-N

> <FORMULA>
C11H13NO6

> <MOLECULAR_WEIGHT>
255.226

> <EXACT_MASS>
255.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.08055515075849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.313839270138412

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.72231566472464

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.757903592223079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841642628693164

> <JCHEM_POLAR_SURFACE_AREA>
113.93

> <JCHEM_REFRACTIVITY>
69.8494

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304540 (beta-D-ribosylnicotinate)

HMDB0304540
     RDKit          3D
beta-D-ribosylnicotinate
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6737    2.7273    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.5774    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    1.4466    0.0778 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2745    0.4203    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.8226   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -1.9035   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -1.6957    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.5135    0.2549 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3131   -0.2554    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    0.8768   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    0.7949   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    1.6180    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    2.9648    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.6325   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -0.7765   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -1.3120    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.8108    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.5709    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -0.9018   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -2.8784   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -2.5551    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    0.0793    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.1585   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    1.2247    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.4678   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4027    3.5285    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -1.0501   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -1.7384   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -2.1769   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.0072    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.5745    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  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 18  2  0
 18  4  1  0
 16  9  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
 18 31  1  0
M  CHG  2   3  -1   8   1
M  END
Download

PDB for HMDB0304540 (beta-D-ribosylnicotinate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.009  -5.926   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+1
HETATM   11  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.215  -8.096   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.936  -5.443   0.000  0.00  0.00           O-1
HETATM   18  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0304540 (beta-D-ribosylnicotinate)

COMPND    HMDB0304540
HETATM    1  O1  UNL     1       3.674   2.727   0.375  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.177   1.577   0.209  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.540   1.447   0.078  1.00  0.00           O1-
HETATM    4  C2  UNL     1       3.274   0.420   0.164  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.847  -0.823  -0.017  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.010  -1.903  -0.059  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.652  -1.696   0.080  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.080  -0.513   0.255  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -0.313  -0.255   0.402  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.610   0.877  -0.357  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.907   0.795  -0.771  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.866   1.618   0.052  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.578   2.965   0.047  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.349  -0.633  -0.707  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.602  -0.776  -0.129  1.00  0.00           O  
HETATM   16  C10 UNL     1      -1.258  -1.312   0.098  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.880  -1.811   1.264  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.910   0.571   0.298  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.932  -0.902  -0.119  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.423  -2.878  -0.198  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.008  -2.555   0.045  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.465   0.079   1.473  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.970   1.158  -1.822  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.884   1.225   1.096  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.888   1.468  -0.347  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.403   3.529   0.102  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.423  -1.050  -1.737  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.779  -1.738  -0.048  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.929  -2.177  -0.471  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.961  -1.007   1.860  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.536   1.575   0.437  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   18   18
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
CONECT   18   31
END
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SMILES for HMDB0304540 (beta-D-ribosylnicotinate)

OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O
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INCHI for HMDB0304540 (beta-D-ribosylnicotinate)

InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Β-D-ribosylnicotinic acidGenerator
Chemical FormulaC11H13NO6
Average Molecular Weight255.226
Monoisotopic Molecular Weight255.074287143
IUPAC Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
Traditional Name1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
CAS Registry NumberNot Available
SMILES
OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O
InChI Identifier
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2
InChI KeyPUEDDPCUCPRQNY-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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlycosylamines
Alternative Parents
Substituents
  • N-glycosyl compound
  • Pentose monosaccharide
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Alkaloid or derivatives
  • Monosaccharide
  • Pyridine
  • Pyridinium
  • Vinylogous amide
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary alcohol
  • Carboxylic acid salt
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic salt
  • Organopnictogen compound
  • Organonitrogen compound
  • Alcohol
  • Primary alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-5.3ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.76ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.93 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.85 m³·mol⁻¹ChemAxon
Polarizability24.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+155.3432859911
AllCCS[M+H-H2O]+151.67932859911
AllCCS[M+Na]+159.71732859911
AllCCS[M+NH4]+158.73932859911
AllCCS[M-H]-153.97732859911
AllCCS[M+Na-2H]-153.432859911
AllCCS[M+HCOO]-152.87232859911
DeepCCS[M+H]+153.21330932474
DeepCCS[M-H]-150.85530932474
DeepCCS[M-2H]-183.95630932474
DeepCCS[M+Na]+159.55930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 10V, Positive-QTOFsplash10-0a4r-0190000000-d2c8d9063f8c04f40dc52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 20V, Positive-QTOFsplash10-074r-5590000000-99ab096439af24cac2f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 40V, Positive-QTOFsplash10-00di-5900000000-97cc44529e79e67383652019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 10V, Negative-QTOFsplash10-0udi-0190000000-ea5cd227a732a83266212019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 20V, Negative-QTOFsplash10-03mi-3960000000-2a60ee87181b6ab56cca2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-D-ribosylnicotinate 40V, Negative-QTOFsplash10-004i-9400000000-814151e2f79ff458a8312019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031293
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25203005
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available