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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:04:47 UTC

Update Date

2021-09-26 23:10:14 UTC

HMDB ID

HMDB0255441

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

Description

3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof. 3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate 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

HMDB0255441
     RDKit          3D
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.3054    0.3434   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.8026   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.1346   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.0299   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.3635   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -2.1258   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.5742    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -0.2817   -0.1330 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5011    0.2792    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.1221   -0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.3541   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.0969   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.3956   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.0272   -1.2002 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9450   -1.2389   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -0.3958   -2.8389 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5111    1.2516   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.2934    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.3577    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.1260    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9472    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.4665   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    2.6709   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -1.7516   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.1722    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.2062    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3865    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.4584   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.1623   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.2235   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.0158   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.3423    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0503    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.0145    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.7914    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.5178   -0.8264 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22  4  1  0
 20  9  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  CHG  2   8   1  16  -1
M  END


  Mrv1533004181500302D          

 22 23  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487   -1.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3790    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
HMDB0255441

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC1COP(O)([O-])=O)[N+]1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)

> <INCHI_KEY>
JOUIQRNQJGXQDC-UHFFFAOYSA-N

> <FORMULA>
C11H14NO9P

> <MOLECULAR_WEIGHT>
335.205

> <EXACT_MASS>
335.040618033

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.951518822090794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-5.437405301471745

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.769972865112574

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.200840941351724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319661030900226

> <JCHEM_POLAR_SURFACE_AREA>
160.46

> <JCHEM_REFRACTIVITY>
68.76350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Namn

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255441
     RDKit          3D
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.3054    0.3434   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.8026   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.1346   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.0299   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.3635   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -2.1258   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.5742    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -0.2817   -0.1330 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5011    0.2792    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.1221   -0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.3541   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.0969   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.3956   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.0272   -1.2002 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9450   -1.2389   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -0.3958   -2.8389 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5111    1.2516   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.2934    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.3577    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.1260    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9472    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.4665   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    2.6709   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -1.7516   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.1722    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.2062    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3865    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.4584   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.1623   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.2235   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.0158   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.3423    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0503    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.0145    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.7914    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.5178   -0.8264 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22  4  1  0
 20  9  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  CHG  2   8   1  16  -1
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.697  -1.233   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -3.162  -0.757   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -4.626  -0.281   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.638  -2.222   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.686   0.708   0.000  0.00  0.00           O-1
HETATM   14  N   UNK     0       3.009  -5.926   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.661  -9.985   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.566 -11.231   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.130 -10.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    5   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0255441
HETATM    1  O1  UNL     1      -6.305   0.343  -1.628  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.156   0.803  -1.405  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.856   2.135  -1.660  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.082  -0.030  -0.871  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.365  -1.364  -0.610  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.331  -2.126  -0.106  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.085  -1.574   0.122  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.819  -0.282  -0.133  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -0.501   0.279   0.114  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.424  -0.122  -0.857  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.620   0.354  -0.272  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.825  -0.097  -1.054  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.950   0.396  -0.438  1.00  0.00           O  
HETATM   14  P1  UNL     1       5.383  -0.027  -1.200  1.00  0.00           P  
HETATM   15  O5  UNL     1       5.945  -1.239  -0.491  1.00  0.00           O  
HETATM   16  O6  UNL     1       5.137  -0.396  -2.839  1.00  0.00           O1-
HETATM   17  O7  UNL     1       6.511   1.252  -1.152  1.00  0.00           O  
HETATM   18  C9  UNL     1       1.552  -0.293   1.094  1.00  0.00           C  
HETATM   19  O8  UNL     1       2.368   0.358   2.017  1.00  0.00           O  
HETATM   20  C10 UNL     1       0.073  -0.126   1.435  1.00  0.00           C  
HETATM   21  O9  UNL     1       0.018   0.947   2.354  1.00  0.00           O  
HETATM   22  C11 UNL     1      -2.822   0.467  -0.625  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.266   2.671  -1.007  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.358  -1.752  -0.805  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.557  -3.172   0.097  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.300  -2.206   0.518  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.529   1.386   0.088  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.638   1.458  -0.224  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.721   0.162  -2.108  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.849  -1.224  -1.002  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.103   2.016  -0.691  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.842  -1.342   1.021  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.092   0.050   2.913  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.365  -1.015   1.884  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.231   1.791   1.860  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.587   1.518  -0.826  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5    5   22
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9   22   22
CONECT    9   10   20   27
CONECT   10   11
CONECT   11   12   18   28
CONECT   12   13   29   30
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   17   31
CONECT   18   19   20   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   35
CONECT   22   36
END

HMDB0255441
     RDKit          3D
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-...
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.3054    0.3434   -1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.8026   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.1346   -1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.0299   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.3635   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314   -2.1258   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.5742    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186   -0.2817   -0.1330 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5011    0.2792    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.1221   -0.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.3541   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.0969   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504    0.3956   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.0272   -1.2002 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9450   -1.2389   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -0.3958   -2.8389 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.5111    1.2516   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.2934    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676    0.3577    2.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -0.1260    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.9472    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.4665   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2659    2.6709   -1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3576   -1.7516   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -3.1722    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -2.2062    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.3865    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.4584   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.1623   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -1.2235   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    2.0158   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   -1.3423    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.0503    2.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -1.0145    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    1.7914    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.5178   -0.8264 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
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  2  0
 22  4  1  0
 20  9  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  CHG  2   8   1  16  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Nicotinate mononucleotide	Generator
Nicotinic acid ribonucleotide	MeSH

Chemical Formula

C₁₁H₁₄NO₉P

Average Molecular Weight

335.205

Monoisotopic Molecular Weight

335.040618033

IUPAC Name

3-carboxy-1-{5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl}-1λ⁵-pyridin-1-ylium

Traditional Name

Namn

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC1COP(O)([O-])=O)[N+]1=CC=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)

InChI Key

JOUIQRNQJGXQDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinic acid nucleotides. These are pyridine nucleotides, in which the pyridine base is nicotinic acid or a derivative thereof.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyridine nucleotides

Sub Class

Nicotinic acid nucleotides

Direct Parent

Nicotinic acid nucleotides

Alternative Parents

Substituents

Nicotinic-acid-nucleotide
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Pentose monosaccharide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridine
Pyridinium
Alkyl phosphate
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
1,2-diol
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic zwitterion
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	-0.93	ALOGPS
logP	-5.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	160.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.76 m³·mol⁻¹	ChemAxon
Polarizability	28.95 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]+	132.24	30932474
DeepCCS	[M-H]-	128.917	30932474
DeepCCS	[M-2H]-	164.677	30932474
DeepCCS	[M+Na]+	140.617	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	2870.7	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	2661.4	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	4197.5	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	2877.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	2679.7	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	4199.6	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	2791.2	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	2665.3	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	4292.0	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	2908.7	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	2713.2	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	4068.7	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O)=C1	2733.2	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O)=C1	2736.9	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O)=C1	3750.5	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	2834.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	2750.8	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	3675.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	2835.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	2778.8	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	3567.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C)=C1	2719.4	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C)=C1	2764.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C)=C1	3759.8	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	2834.9	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	2795.3	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	3579.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O)=C1	2767.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O)=C1	2773.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O)=C1	3641.0	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2709.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2785.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3353.6	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2739.9	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2822.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3308.1	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	2803.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	2838.5	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C	3242.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2748.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2854.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3325.5	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2726.2	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2845.2	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3050.9	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	3146.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	2916.4	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	4184.6	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	3153.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	2930.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O)OC1[N+]1=CC=CC(C(=O)O)=C1	4186.4	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	3088.1	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	2912.3	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O)=C1	4234.1	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	3172.1	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	2957.3	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)([O-])OCC1OC([N+]2=CC=CC(C(=O)O)=C2)C(O)C1O	4129.7	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3265.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3198.6	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3807.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3316.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3222.3	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3758.7	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	3368.4	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	3237.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O	3697.3	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3263.4	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3220.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3818.9	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	3370.2	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	3251.4	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC1[N+]1=CC=CC(C(=O)O)=C1	3711.5	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3296.3	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3225.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3752.5	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3391.7	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3397.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3525.7	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3463.5	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3413.8	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3497.0	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3497.8	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3443.1	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)OC([N+]2=CC=CC(C(=O)O)=C2)C1O[Si](C)(C)C(C)(C)C	3444.4	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3459.1	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3445.2	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3512.6	Standard polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3610.4	Semi standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3555.2	Standard non polar	33892256
[(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C[N+](C2OC(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3358.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9702000000-31d576bff1760df50f2d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4484

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 [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate (HMDB0255441)

MOL for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

3D MOL for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

3D SDF for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

3D-SDF for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

PDB for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

3D PDB for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

SMILES for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

INCHI for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

Structure for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

3D Structure for HMDB0255441 ([(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

NMR Spectra