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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:20:13 UTC

Update Date

2021-09-26 23:05:02 UTC

HMDB ID

HMDB0252448

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Formycin A

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Formycin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formycin A 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

HMDB0252448
     RDKit          3D
Formycin A
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.4637    0.0156   -0.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5857   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.9182    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.4850    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.7070    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.3575    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.6582    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.3814    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.4460   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.3087   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.5447   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.4165   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.8986   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.6595   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6077    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.5415    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.7998   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.5305   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.2054   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.0063   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.3871    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.5670    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.0943    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.1101   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    2.4429   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5353    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    2.0407    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5317    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.3741   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -2.0409   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -2.2106    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.7422   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19  6  1  0
 15  8  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END

Structure #1
  Mrv0541 02241207312D          

 19 21  0  0  0  0            999 V2000
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252448

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C(NN=C12)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)

> <INCHI_KEY>
KBHMEHLJSZMEMI-UHFFFAOYSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.454293212547107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.326356407333334

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.875343368408611

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.887341473233075

> <JCHEM_PKA_STRONGEST_BASIC>
3.3792625133659002

> <JCHEM_POLAR_SURFACE_AREA>
150.4

> <JCHEM_REFRACTIVITY>
64.1631

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252448
     RDKit          3D
Formycin A
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.4637    0.0156   -0.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5857   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.9182    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.4850    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.7070    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.3575    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.6582    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.3814    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.4460   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.3087   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.5447   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.4165   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.8986   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.6595   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6077    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.5415    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.7998   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.5305   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.2054   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.0063   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.3871    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.5670    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.0943    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.1101   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    2.4429   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5353    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    2.0407    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5317    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.3741   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -2.0409   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -2.2106    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.7422   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19  6  1  0
 15  8  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.268  -3.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -2.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.208  -1.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.208  -0.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   5.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.530   1.303   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       1.239  -4.144   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.454  -2.789   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.454   0.562   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.161  -1.114   0.000  0.00  0.00           O+0
CONECT    1    3   16                                                       
CONECT    2   12   13                                                       
CONECT    3    1    7   19                                                  
CONECT    4    5    6   12                                                  
CONECT    5    4    9   14                                                  
CONECT    6    4   10   15                                                  
CONECT    7    3    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    5    8   19                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    2    4                                                       
CONECT   13    2   10                                                       
CONECT   14    5   15                                                       
CONECT   15    6   14                                                       
CONECT   16    1                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0252448
HETATM    1  N1  UNL     1       5.464   0.016  -0.206  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.179   0.586  -0.079  1.00  0.00           C  
HETATM    3  N2  UNL     1       4.043   1.918   0.007  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.842   2.485   0.126  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.738   1.707   0.160  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.796   0.358   0.078  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.858  -0.658   0.082  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.576  -0.381   0.202  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.051   0.446  -0.816  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.415   0.309  -0.876  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.031   1.545  -0.265  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.431   1.416  -0.326  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.800  -0.899  -0.036  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.788  -1.659  -0.585  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.443  -1.608   0.006  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.350  -2.541   0.998  1.00  0.00           O  
HETATM   17  N4  UNL     1       1.539  -1.800  -0.035  1.00  0.00           N  
HETATM   18  N5  UNL     1       2.840  -1.531  -0.110  1.00  0.00           N  
HETATM   19  C10 UNL     1       3.044  -0.205  -0.044  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.943  -0.006  -1.124  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.934  -0.387   0.615  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.713   3.567   0.198  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.868   0.094   1.159  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.746   0.110  -1.895  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.690   2.443  -0.782  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.730   1.535   0.816  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.883   2.041   0.270  1.00  0.00           H  
HETATM   28  H9  UNL     1      -3.000  -0.532   0.982  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.917  -1.374  -1.533  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.237  -2.041  -0.997  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.035  -2.211   1.854  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.059  -2.742  -0.058  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3   19
CONECT    3    4
CONECT    4    5    5   22
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   17
CONECT    8    9   15   23
CONECT    9   10
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   13   14   15   28
CONECT   14   29
CONECT   15   16   30
CONECT   16   31
CONECT   17   18   32
CONECT   18   19   19
END

HMDB0252448
     RDKit          3D
Formycin A
 32 34  0  0  0  0  0  0  0  0999 V2000
    5.4637    0.0156   -0.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5857   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.9182    0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.4850    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.7070    0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.3575    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.6582    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.3814    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    0.4460   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.3087   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    1.5447   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.4165   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003   -0.8986   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885   -1.6595   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6077    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.5415    0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.7998   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -1.5305   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.2054   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.0063   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.3871    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    3.5670    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.0943    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    0.1101   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    2.4429   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    1.5353    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827    2.0407    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.5317    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -1.3741   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -2.0409   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -2.2106    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -2.7422   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19  2  1  0
 19  6  1  0
 15  8  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Formycin	MeSH

Chemical Formula

C₁₀H₁₃N₅O₄

Average Molecular Weight

267.2413

Monoisotopic Molecular Weight

267.096753929

IUPAC Name

2-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-{7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

NC1=NC=NC2=C(NN=C12)C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)

InChI Key

KBHMEHLJSZMEMI-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
Aminopyrimidine
Monosaccharide
Imidolactam
Pyrimidine
Azole
Heteroaromatic compound
Pyrazole
Tetrahydrofuran
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Primary alcohol
Primary amine
Organopnictogen compound
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	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	150.4 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.16 m³·mol⁻¹	ChemAxon
Polarizability	25.45 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-2H]-	192.098	30932474
DeepCCS	[M+Na]+	167.532	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Formycin A	NC1=NC=NC2=C(NN=C12)C1OC(CO)C(O)C1O	3274.4	Standard polar	33892256
Formycin A	NC1=NC=NC2=C(NN=C12)C1OC(CO)C(O)C1O	1984.4	Standard non polar	33892256
Formycin A	NC1=NC=NC2=C(NN=C12)C1OC(CO)C(O)C1O	2800.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Formycin A,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)[NH]N=C12	2687.0	Semi standard non polar	33892256
Formycin A,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)[NH]N=C12	2674.7	Standard non polar	33892256
Formycin A,4TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)[NH]N=C12	3767.9	Standard polar	33892256
Formycin A,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O	2796.9	Semi standard non polar	33892256
Formycin A,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O	2835.7	Standard non polar	33892256
Formycin A,4TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O	3734.5	Standard polar	33892256
Formycin A,4TMS,isomer #11	C[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)OC(CO)C1O	2788.4	Semi standard non polar	33892256
Formycin A,4TMS,isomer #11	C[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)OC(CO)C1O	2832.4	Standard non polar	33892256
Formycin A,4TMS,isomer #11	C[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)OC(CO)C1O	3770.0	Standard polar	33892256
Formycin A,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2704.1	Semi standard non polar	33892256
Formycin A,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2641.0	Standard non polar	33892256
Formycin A,4TMS,isomer #2	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3890.4	Standard polar	33892256
Formycin A,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O	2729.4	Semi standard non polar	33892256
Formycin A,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O	2843.1	Standard non polar	33892256
Formycin A,4TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O	3630.7	Standard polar	33892256
Formycin A,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2760.3	Semi standard non polar	33892256
Formycin A,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2722.8	Standard non polar	33892256
Formycin A,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	3938.9	Standard polar	33892256
Formycin A,4TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C	2730.0	Semi standard non polar	33892256
Formycin A,4TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C	2841.6	Standard non polar	33892256
Formycin A,4TMS,isomer #5	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C	3607.5	Standard polar	33892256
Formycin A,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)N([Si](C)(C)C)N=C12	2765.2	Semi standard non polar	33892256
Formycin A,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)N([Si](C)(C)C)N=C12	2727.6	Standard non polar	33892256
Formycin A,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O)N([Si](C)(C)C)N=C12	3913.0	Standard polar	33892256
Formycin A,4TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O	2790.7	Semi standard non polar	33892256
Formycin A,4TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O	2865.3	Standard non polar	33892256
Formycin A,4TMS,isomer #7	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O	3782.7	Standard polar	33892256
Formycin A,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C	2718.3	Semi standard non polar	33892256
Formycin A,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C	2813.3	Standard non polar	33892256
Formycin A,4TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C	3539.0	Standard polar	33892256
Formycin A,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2776.8	Semi standard non polar	33892256
Formycin A,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2689.5	Standard non polar	33892256
Formycin A,4TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	3836.1	Standard polar	33892256
Formycin A,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2733.4	Semi standard non polar	33892256
Formycin A,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2771.9	Standard non polar	33892256
Formycin A,5TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3274.0	Standard polar	33892256
Formycin A,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2765.9	Semi standard non polar	33892256
Formycin A,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	2700.6	Standard non polar	33892256
Formycin A,5TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)N([Si](C)(C)C)N=C12	3533.6	Standard polar	33892256
Formycin A,5TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2791.4	Semi standard non polar	33892256
Formycin A,5TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2799.8	Standard non polar	33892256
Formycin A,5TMS,isomer #3	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3467.9	Standard polar	33892256
Formycin A,5TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2795.8	Semi standard non polar	33892256
Formycin A,5TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2794.6	Standard non polar	33892256
Formycin A,5TMS,isomer #4	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3445.5	Standard polar	33892256
Formycin A,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O[Si](C)(C)C	2796.0	Semi standard non polar	33892256
Formycin A,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O[Si](C)(C)C	2775.1	Standard non polar	33892256
Formycin A,5TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C1O[Si](C)(C)C	3383.0	Standard polar	33892256
Formycin A,6TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.2	Semi standard non polar	33892256
Formycin A,6TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2745.8	Standard non polar	33892256
Formycin A,6TMS,isomer #1	C[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C)[Si](C)(C)C)C3=NN2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3168.0	Standard polar	33892256
Formycin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)[NH]N=C12	3486.5	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)[NH]N=C12	3494.1	Standard non polar	33892256
Formycin A,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)[NH]N=C12	3951.6	Standard polar	33892256
Formycin A,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O	3500.4	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O	3612.6	Standard non polar	33892256
Formycin A,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O	3792.8	Standard polar	33892256
Formycin A,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)OC(CO)C1O	3494.7	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)OC(CO)C1O	3612.1	Standard non polar	33892256
Formycin A,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)OC(CO)C1O	3819.0	Standard polar	33892256
Formycin A,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3457.9	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3434.7	Standard non polar	33892256
Formycin A,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4016.0	Standard polar	33892256
Formycin A,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O	3446.9	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O	3666.1	Standard non polar	33892256
Formycin A,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O	3781.7	Standard polar	33892256
Formycin A,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3482.8	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3522.3	Standard non polar	33892256
Formycin A,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3972.6	Standard polar	33892256
Formycin A,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C(C)(C)C	3454.5	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C(C)(C)C	3662.7	Standard non polar	33892256
Formycin A,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O)C1O[Si](C)(C)C(C)(C)C	3762.0	Standard polar	33892256
Formycin A,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)N([Si](C)(C)C(C)(C)C)N=C12	3495.9	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)N([Si](C)(C)C(C)(C)C)N=C12	3521.6	Standard non polar	33892256
Formycin A,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)N([Si](C)(C)C(C)(C)C)N=C12	3952.3	Standard polar	33892256
Formycin A,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O	3497.2	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O	3662.1	Standard non polar	33892256
Formycin A,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O	3832.3	Standard polar	33892256
Formycin A,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C(C)(C)C	3442.0	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C(C)(C)C	3603.2	Standard non polar	33892256
Formycin A,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C1O[Si](C)(C)C(C)(C)C	3716.8	Standard polar	33892256
Formycin A,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3491.6	Semi standard non polar	33892256
Formycin A,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3468.0	Standard non polar	33892256
Formycin A,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3902.7	Standard polar	33892256
Formycin A,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3598.2	Semi standard non polar	33892256
Formycin A,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3734.5	Standard non polar	33892256
Formycin A,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=N[NH]2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3621.7	Standard polar	33892256
Formycin A,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3613.6	Semi standard non polar	33892256
Formycin A,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3646.9	Standard non polar	33892256
Formycin A,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)N=C12	3829.2	Standard polar	33892256
Formycin A,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3619.1	Semi standard non polar	33892256
Formycin A,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3768.8	Standard non polar	33892256
Formycin A,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3705.2	Standard polar	33892256
Formycin A,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3628.2	Semi standard non polar	33892256
Formycin A,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3765.4	Standard non polar	33892256
Formycin A,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3686.6	Standard polar	33892256
Formycin A,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3614.7	Semi standard non polar	33892256
Formycin A,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3720.6	Standard non polar	33892256
Formycin A,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2=C3N=CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=NN2[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3642.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abl-9570000000-aa389589481bbe458052	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Formycin A GC-MS (TMS_3_7) - 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 A 10V, Positive-QTOF	splash10-014i-0190000000-41a79cb51f19762c747a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 20V, Positive-QTOF	splash10-0uxr-1290000000-bfadc85cb2bd03d5f7e4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 40V, Positive-QTOF	splash10-01sj-3900000000-b7272acc266b0b2d11ce	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 10V, Negative-QTOF	splash10-014i-0290000000-1b216d2bc8135babb503	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 20V, Negative-QTOF	splash10-00kk-1290000000-ca91412479a89f042428	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 40V, Negative-QTOF	splash10-0006-9500000000-ddf8cce4d88f0465e216	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 10V, Negative-QTOF	splash10-0032-0910000000-649260a9ec5419758b20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 20V, Negative-QTOF	splash10-001i-0900000000-8b3b2873b04104b33406	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 40V, Negative-QTOF	splash10-053v-6900000000-944d41b5e19aaa91ddbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 10V, Positive-QTOF	splash10-014i-0090000000-d35bdef8358e24b72611	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 20V, Positive-QTOF	splash10-000i-0930000000-3156433835332ef096a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Formycin A 40V, Positive-QTOF	splash10-03g1-0900000000-53a0dbbcecbfbeccfeec	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	¹H NMR Spectrum (1D, 200 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, 300 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, 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	¹H NMR Spectrum (1D, 500 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	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	¹³C NMR Spectrum (1D, 800 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, 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

265953

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 A (HMDB0252448)

MOL for HMDB0252448 (Formycin A)

3D MOL for HMDB0252448 (Formycin A)

3D SDF for HMDB0252448 (Formycin A)

3D-SDF for HMDB0252448 (Formycin A)

PDB for HMDB0252448 (Formycin A)

3D PDB for HMDB0252448 (Formycin A)

SMILES for HMDB0252448 (Formycin A)

INCHI for HMDB0252448 (Formycin A)

Structure for HMDB0252448 (Formycin A)

3D Structure for HMDB0252448 (Formycin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra