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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:20:18 UTC

Update Date

2021-09-26 23:05:02 UTC

HMDB ID

HMDB0252449

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formycin b

Description

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one 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 ). Formycin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formycin b 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

HMDB0252449
     RDKit          3D
Formycin b
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1999    0.1658   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.3188   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.8745    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.0578    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    0.6600    1.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.0969    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.4546   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.3674    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6616   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.3640   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.3947    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    2.6676    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -0.9798    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.7090   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -1.5934    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -2.2584   -0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.9262   -1.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.7197   -1.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.0850   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.1720    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    1.5151    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1107    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.3260   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.1199    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4608    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    2.7456   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.8594    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.5934   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -2.2390    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7165   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.9886   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  2  0
 15  8  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
M  END

  Mrv1533004251508182D          

 19 21  0  0  0  0            999 V2000
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 13 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252449

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)C1=NNC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)

> <INCHI_KEY>
MTCJZZBQNCXKAP-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.229

> <EXACT_MASS>
268.080769502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.552658538991892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.9443979459999996

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.442642617439226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.135837146903123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.007602216117328

> <JCHEM_POLAR_SURFACE_AREA>
140.06

> <JCHEM_REFRACTIVITY>
63.17299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252449
     RDKit          3D
Formycin b
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1999    0.1658   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.3188   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.8745    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.0578    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    0.6600    1.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.0969    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.4546   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.3674    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6616   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.3640   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.3947    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    2.6676    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -0.9798    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.7090   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -1.5934    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -2.2584   -0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.9262   -1.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.7197   -1.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.0850   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.1720    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    1.5151    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1107    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.3260   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.1199    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4608    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    2.7456   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.8594    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.5934   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -2.2390    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7165   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.9886   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  2  0
 15  8  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -0.900  -8.466   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   13                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0252449
HETATM    1  O1  UNL     1       5.200   0.166  -1.349  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.302   0.319  -0.514  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.546   0.874   0.678  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.609   1.058   1.593  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.330   0.660   1.315  1.00  0.00           N  
HETATM    6  C3  UNL     1       2.009   0.097   0.149  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.829  -0.455  -0.378  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.473  -0.367   0.344  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.210   0.662  -0.286  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.571   0.364  -0.204  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.301   1.395   0.619  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.195   2.668   0.048  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.700  -0.980   0.432  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.735  -1.709  -0.049  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.339  -1.593   0.193  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.173  -2.258  -0.971  1.00  0.00           O  
HETATM   17  N3  UNL     1       1.151  -0.926  -1.578  1.00  0.00           N  
HETATM   18  N4  UNL     1       2.437  -0.720  -1.857  1.00  0.00           N  
HETATM   19  C10 UNL     1       3.000  -0.085  -0.796  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.529   1.172   0.934  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.824   1.515   2.569  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.350  -0.111   1.375  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.992   0.326  -1.220  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.348   1.120   0.725  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.781   1.461   1.603  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.374   2.746  -0.506  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.780  -0.859   1.567  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.855  -1.593  -1.038  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.079  -2.239   1.096  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.410  -1.716  -1.738  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.900  -0.989  -2.756  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7   19   19
CONECT    7    8   17   17
CONECT    8    9   15   22
CONECT    9   10
CONECT   10   11   13   23
CONECT   11   12   24   25
CONECT   12   26
CONECT   13   14   15   27
CONECT   14   28
CONECT   15   16   29
CONECT   16   30
CONECT   17   18
CONECT   18   19   31
END

HMDB0252449
     RDKit          3D
Formycin b
 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1999    0.1658   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.3188   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.8745    0.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    1.0578    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    0.6600    1.3146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.0969    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -0.4546   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.3674    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6616   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    0.3640   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.3947    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    2.6676    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -0.9798    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -1.7090   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -1.5934    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -2.2584   -0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.9262   -1.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -0.7197   -1.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.0850   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    1.1720    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    1.5151    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1107    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    0.3260   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.1199    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    1.4608    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    2.7456   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.8594    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -1.5934   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -2.2390    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7165   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -0.9886   -2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 19  6  2  0
 15  8  1  0
  3 20  1  0
  4 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 18 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂N₄O₅

Average Molecular Weight

268.229

Monoisotopic Molecular Weight

268.080769502

IUPAC Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

Traditional Name

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)C1=NNC2=C1N=CNC2=O

InChI Identifier

InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)

InChI Key

MTCJZZBQNCXKAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Pentose monosaccharide
Pyrazolopyrimidine
Pyrimidone
Monosaccharide
Pyrimidine
Vinylogous amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Pyrazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-2.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	140.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	63.17 m³·mol⁻¹	ChemAxon
Polarizability	24.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.712	30932474
DeepCCS	[M-H]-	150.354	30932474
DeepCCS	[M-2H]-	183.287	30932474
DeepCCS	[M+Na]+	158.806	30932474
AllCCS	[M+H]+	161.5	32859911
AllCCS	[M+H-H2O]+	157.7	32859911
AllCCS	[M+NH4]+	165.0	32859911
AllCCS	[M+Na]+	166.0	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formycin b	OCC1OC(C(O)C1O)C1=NNC2=C1N=CNC2=O	3266.1	Standard polar	33892256
Formycin b	OCC1OC(C(O)C1O)C1=NNC2=C1N=CNC2=O	2270.1	Standard non polar	33892256
Formycin b	OCC1OC(C(O)C1O)C1=NNC2=C1N=CNC2=O	2956.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formycin b,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2657.1	Semi standard non polar	33892256
Formycin b,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2736.8	Standard non polar	33892256
Formycin b,4TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3253.8	Standard polar	33892256
Formycin b,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2666.8	Semi standard non polar	33892256
Formycin b,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2840.7	Standard non polar	33892256
Formycin b,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3283.5	Standard polar	33892256
Formycin b,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	2720.8	Semi standard non polar	33892256
Formycin b,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	2865.7	Standard non polar	33892256
Formycin b,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O	3497.4	Standard polar	33892256
Formycin b,4TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	2737.4	Semi standard non polar	33892256
Formycin b,4TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	2866.5	Standard non polar	33892256
Formycin b,4TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O)C1O[Si](C)(C)C	3473.5	Standard polar	33892256
Formycin b,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	2744.7	Semi standard non polar	33892256
Formycin b,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	2816.7	Standard non polar	33892256
Formycin b,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C1O[Si](C)(C)C	3408.7	Standard polar	33892256
Formycin b,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2725.1	Semi standard non polar	33892256
Formycin b,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2824.9	Standard non polar	33892256
Formycin b,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C)C3=C2N=CN([Si](C)(C)C)C3=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3168.8	Standard polar	33892256
Formycin b,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3378.0	Semi standard non polar	33892256
Formycin b,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3502.9	Standard non polar	33892256
Formycin b,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=C[NH]C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3508.8	Standard polar	33892256
Formycin b,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3504.1	Semi standard non polar	33892256
Formycin b,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3620.0	Standard non polar	33892256
Formycin b,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=N[NH]C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3573.5	Standard polar	33892256
Formycin b,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3518.6	Semi standard non polar	33892256
Formycin b,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3642.3	Standard non polar	33892256
Formycin b,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O	3648.8	Standard polar	33892256
Formycin b,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3541.0	Semi standard non polar	33892256
Formycin b,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3644.2	Standard non polar	33892256
Formycin b,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O)C1O[Si](C)(C)C(C)(C)C	3628.6	Standard polar	33892256
Formycin b,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	3535.8	Semi standard non polar	33892256
Formycin b,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	3577.6	Standard non polar	33892256
Formycin b,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C1O[Si](C)(C)C(C)(C)C	3581.7	Standard polar	33892256
Formycin b,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3656.1	Semi standard non polar	33892256
Formycin b,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3734.9	Standard non polar	33892256
Formycin b,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=NN([Si](C)(C)C(C)(C)C)C3=C2N=CN([Si](C)(C)C(C)(C)C)C3=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3502.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abm-9650000000-fac654534747f988d03d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin b GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	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 - Formycin b 10V, Positive-QTOF	splash10-0gb9-0290000000-7cbc4e9b672def73500d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin b 20V, Positive-QTOF	splash10-000i-0910000000-7f5374c370e9e05cb716	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin b 40V, Positive-QTOF	splash10-03dr-2900000000-032c79da88134c8395c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin b 10V, Negative-QTOF	splash10-014i-0190000000-7a91ec1b0e898c60711b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin b 20V, Negative-QTOF	splash10-000i-0900000000-f9cb8dac4dde8d8969cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin b 40V, Negative-QTOF	splash10-05nf-5900000000-649b10cdedc922171707	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3411

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 Formycin b (HMDB0252449)

MOL for HMDB0252449 (Formycin b)

3D MOL for HMDB0252449 (Formycin b)

3D SDF for HMDB0252449 (Formycin b)

3D-SDF for HMDB0252449 (Formycin b)

PDB for HMDB0252449 (Formycin b)

3D PDB for HMDB0252449 (Formycin b)

SMILES for HMDB0252449 (Formycin b)

INCHI for HMDB0252449 (Formycin b)

Structure for HMDB0252449 (Formycin b)

3D Structure for HMDB0252449 (Formycin b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra