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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:04:23 UTC

Update Date

2021-09-26 23:03:50 UTC

HMDB ID

HMDB0251680

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Folcepri

Description

Folcepri belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Folcepri. This compound has been identified in human blood as reported by (PMID: 31557052 ). Folcepri is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Folcepri 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


  Mrv1652309112111042D          

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 44 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

HMDB0251680
     RDKit          3D
Folcepri
 87 89  0  0  0  0  0  0  0  0999 V2000
   12.0763    2.8119    5.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317    2.4614    4.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112111042D          

 52 54  0  0  0  0            999 V2000
   -6.3570   -5.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197   -5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0251680

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CNC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H35N11O11S/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,33,41)(H,36,44)(H,37,45)(H,38,46)(H,42,43)(H,48,49)(H,50,51)(H3,31,34,39,40,47)

> <INCHI_KEY>
RKGPQAGUQDVJHG-UHFFFAOYSA-N

> <FORMULA>
C29H35N11O11S

> <MOLECULAR_WEIGHT>
745.73

> <EXACT_MASS>
745.223822165

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
72.96692779999739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-6.817159032400175

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3826778383836453

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8657080497634477

> <JCHEM_PKA_STRONGEST_BASIC>
7.1162252173083065

> <JCHEM_POLAR_SURFACE_AREA>
359.6099999999999

> <JCHEM_REFRACTIVITY>
180.2997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251680
     RDKit          3D
Folcepri
 87 89  0  0  0  0  0  0  0  0999 V2000
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  7 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52  2  1  0
 49  4  1  0
 47 10  1  0
  1 53  1  0
  1 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 42 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 52 87  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -11.866 -10.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.290  -9.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.493  -8.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.273  -7.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.849  -8.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.646  -9.592   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.222 -10.179   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.019 -11.706   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.578  -9.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.358  -8.888   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.934  -9.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.714  -8.535   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.917  -7.009   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.290  -9.123   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.070  -8.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.354  -8.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.574  -7.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.371  -6.304   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       3.998  -8.418   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.218  -7.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.015  -5.952   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.235  -5.013   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.031  -3.486   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.659  -5.600   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.642  -8.066   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.845  -9.592   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       7.862  -7.126   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.286  -7.713   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.506  -6.774   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      11.930  -7.361   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0       9.489  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.913  -9.827   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.269 -10.179   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       1.557 -10.297   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.375 -11.354   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.595 -12.293   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.951 -11.941   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0     -14.917  -7.831   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0     -16.137  -8.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.561  -8.183   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.765  -6.657   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -19.188  -6.070   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -20.409  -7.009   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.205  -8.535   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -18.781  -9.123   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0     -21.425  -9.475   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -21.222 -11.001   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0     -22.849  -8.888   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -23.053  -7.361   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -21.832  -6.422   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -24.476  -6.774   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   17                                                            
CONECT   36   10   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    3   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   44                                                       
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

COMPND    HMDB0251680
HETATM    1  N1  UNL     1      12.076   2.812   5.802  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.032   2.461   4.894  1.00  0.00           C  
HETATM    3  N2  UNL     1       9.724   2.683   5.157  1.00  0.00           N  
HETATM    4  C2  UNL     1       8.733   2.351   4.309  1.00  0.00           C  
HETATM    5  N3  UNL     1       7.436   2.564   4.575  1.00  0.00           N  
HETATM    6  C3  UNL     1       6.442   2.213   3.705  1.00  0.00           C  
HETATM    7  C4  UNL     1       6.738   1.619   2.509  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.730   1.185   1.494  1.00  0.00           C  
HETATM    9  N4  UNL     1       5.532  -0.231   1.663  1.00  0.00           N  
HETATM   10  C6  UNL     1       4.761  -0.935   0.701  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.583  -2.303   0.755  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.850  -2.973  -0.214  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.257  -2.308  -1.286  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.532  -3.033  -2.320  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.165  -4.219  -2.057  1.00  0.00           O  
HETATM   16  N5  UNL     1       2.262  -2.426  -3.563  1.00  0.00           N  
HETATM   17  C11 UNL     1       1.585  -3.010  -4.670  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.243  -2.360  -4.864  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.636  -2.611  -3.624  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.934  -1.943  -3.867  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.994  -1.037  -4.731  1.00  0.00           O  
HETATM   22  N6  UNL     1      -3.107  -2.304  -3.164  1.00  0.00           N  
HETATM   23  C15 UNL     1      -4.328  -1.603  -3.482  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.285  -0.120  -3.156  1.00  0.00           C  
HETATM   25  N7  UNL     1      -5.560   0.426  -3.599  1.00  0.00           N  
HETATM   26  C17 UNL     1      -4.287   0.030  -1.644  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.178  -0.042  -1.081  1.00  0.00           O  
HETATM   28  N8  UNL     1      -5.495   0.233  -0.951  1.00  0.00           N  
HETATM   29  C18 UNL     1      -5.627   0.392   0.486  1.00  0.00           C  
HETATM   30  C19 UNL     1      -6.010  -0.940   1.112  1.00  0.00           C  
HETATM   31  C20 UNL     1      -7.266  -1.496   0.626  1.00  0.00           C  
HETATM   32  O4  UNL     1      -8.050  -1.009  -0.215  1.00  0.00           O  
HETATM   33  O5  UNL     1      -7.655  -2.742   1.162  1.00  0.00           O  
HETATM   34  C21 UNL     1      -6.538   1.473   0.854  1.00  0.00           C  
HETATM   35  O6  UNL     1      -7.043   2.204  -0.047  1.00  0.00           O  
HETATM   36  N9  UNL     1      -6.917   1.776   2.191  1.00  0.00           N  
HETATM   37  C22 UNL     1      -7.808   2.822   2.576  1.00  0.00           C  
HETATM   38  C23 UNL     1      -7.421   3.575   3.800  1.00  0.00           C  
HETATM   39  S1  UNL     1      -5.833   4.373   3.621  1.00  0.00           S  
HETATM   40  C24 UNL     1      -9.193   2.270   2.816  1.00  0.00           C  
HETATM   41  O7  UNL     1      -9.423   1.080   2.677  1.00  0.00           O  
HETATM   42  O8  UNL     1     -10.197   3.154   3.195  1.00  0.00           O  
HETATM   43  C25 UNL     1       2.370  -2.964  -5.926  1.00  0.00           C  
HETATM   44  O9  UNL     1       3.526  -2.428  -5.864  1.00  0.00           O  
HETATM   45  O10 UNL     1       1.958  -3.449  -7.144  1.00  0.00           O  
HETATM   46  C26 UNL     1       3.445  -0.944  -1.319  1.00  0.00           C  
HETATM   47  C27 UNL     1       4.181  -0.259  -0.349  1.00  0.00           C  
HETATM   48  N10 UNL     1       8.059   1.399   2.231  1.00  0.00           N  
HETATM   49  C28 UNL     1       9.034   1.746   3.088  1.00  0.00           C  
HETATM   50  C29 UNL     1      10.375   1.527   2.837  1.00  0.00           C  
HETATM   51  O11 UNL     1      10.636   0.976   1.722  1.00  0.00           O  
HETATM   52  N11 UNL     1      11.333   1.872   3.707  1.00  0.00           N  
HETATM   53  H1  UNL     1      12.207   2.377   6.735  1.00  0.00           H  
HETATM   54  H2  UNL     1      12.739   3.555   5.480  1.00  0.00           H  
HETATM   55  H3  UNL     1       5.398   2.395   3.940  1.00  0.00           H  
HETATM   56  H4  UNL     1       4.815   1.794   1.639  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.133   1.381   0.469  1.00  0.00           H  
HETATM   58  H6  UNL     1       5.937  -0.724   2.462  1.00  0.00           H  
HETATM   59  H7  UNL     1       5.051  -2.804   1.596  1.00  0.00           H  
HETATM   60  H8  UNL     1       3.732  -4.039  -0.145  1.00  0.00           H  
HETATM   61  H9  UNL     1       2.601  -1.422  -3.711  1.00  0.00           H  
HETATM   62  H10 UNL     1       1.361  -4.106  -4.484  1.00  0.00           H  
HETATM   63  H11 UNL     1       0.367  -1.234  -4.938  1.00  0.00           H  
HETATM   64  H12 UNL     1      -0.282  -2.654  -5.778  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.719  -3.716  -3.540  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.141  -2.228  -2.719  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.108  -3.068  -2.422  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.158  -2.067  -2.923  1.00  0.00           H  
HETATM   69  H17 UNL     1      -4.528  -1.692  -4.580  1.00  0.00           H  
HETATM   70  H18 UNL     1      -3.473   0.390  -3.643  1.00  0.00           H  
HETATM   71  H19 UNL     1      -6.349  -0.228  -3.527  1.00  0.00           H  
HETATM   72  H20 UNL     1      -5.764   1.309  -3.115  1.00  0.00           H  
HETATM   73  H21 UNL     1      -6.386   0.263  -1.555  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.612   0.602   0.883  1.00  0.00           H  
HETATM   75  H23 UNL     1      -6.081  -0.786   2.214  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.164  -1.645   0.884  1.00  0.00           H  
HETATM   77  H25 UNL     1      -7.185  -3.592   0.843  1.00  0.00           H  
HETATM   78  H26 UNL     1      -6.472   1.143   2.924  1.00  0.00           H  
HETATM   79  H27 UNL     1      -7.942   3.527   1.723  1.00  0.00           H  
HETATM   80  H28 UNL     1      -8.256   4.274   4.052  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.364   2.843   4.646  1.00  0.00           H  
HETATM   82  H30 UNL     1      -4.960   4.164   4.709  1.00  0.00           H  
HETATM   83  H31 UNL     1     -11.159   2.967   3.030  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.303  -4.240  -7.229  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.002  -0.372  -2.114  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.316   0.835  -0.402  1.00  0.00           H  
HETATM   87  H35 UNL     1      12.328   1.689   3.475  1.00  0.00           H  
CONECT    1    2   53   54
CONECT    2    3    3   52
CONECT    3    4
CONECT    4    5    5   49
CONECT    5    6
CONECT    6    7    7   55
CONECT    7    8   48
CONECT    8    9   56   57
CONECT    9   10   58
CONECT   10   11   11   47
CONECT   11   12   59
CONECT   12   13   13   60
CONECT   13   14   46
CONECT   14   15   15   16
CONECT   16   17   61
CONECT   17   18   43   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   21   22
CONECT   22   23   67
CONECT   23   24   68   69
CONECT   24   25   26   70
CONECT   25   71   72
CONECT   26   27   27   28
CONECT   28   29   73
CONECT   29   30   34   74
CONECT   30   31   75   76
CONECT   31   32   32   33
CONECT   33   77
CONECT   34   35   35   36
CONECT   36   37   78
CONECT   37   38   40   79
CONECT   38   39   80   81
CONECT   39   82
CONECT   40   41   41   42
CONECT   42   83
CONECT   43   44   44   45
CONECT   45   84
CONECT   46   47   47   85
CONECT   47   86
CONECT   48   49   49
CONECT   49   50
CONECT   50   51   51   52
CONECT   52   87
END

HMDB0251680
     RDKit          3D
Folcepri
 87 89  0  0  0  0  0  0  0  0999 V2000
   12.0763    2.8119    5.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0317    2.4614    4.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    2.6833    5.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332    2.3507    4.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4360    2.5641    4.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.2129    3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383    1.6195    2.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    1.1854    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2315    1.6631 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.9352    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -2.3029    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -2.9728   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -2.3085   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -3.0331   -2.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -4.2189   -2.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -2.4260   -3.5626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -3.0095   -4.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.3596   -4.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.6113   -3.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.9432   -3.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -1.0366   -4.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069   -2.3036   -3.1640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281   -1.6027   -3.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -0.1201   -3.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601    0.4256   -3.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.0298   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.0422   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954    0.2328   -0.9514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271    0.3920    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101   -0.9398    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655   -1.4963    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504   -1.0088   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6552   -2.7415    1.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375    1.4729    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    2.2042   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165    1.7763    2.1911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    2.8216    2.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4208    3.5754    3.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326    4.3726    3.6205 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1926    2.2702    2.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4234    1.0798    2.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1972    3.1535    3.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.9642   -5.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -2.4284   -5.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -3.4489   -7.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.9436   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -0.2590   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587    1.3993    2.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.7457    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3746    1.5271    2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6365    0.9763    1.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3332    1.8722    3.7065 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    2.3772    6.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7390    3.5549    5.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    2.3950    3.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.7942    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.3811    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -0.7239    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -2.8039    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -4.0394   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.4223   -3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -4.1059   -4.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -1.2343   -4.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -2.6536   -5.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -3.7156   -3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -2.2279   -2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -3.0680   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.0674   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5283   -1.6920   -4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    0.3903   -3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -0.2284   -3.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    1.3086   -3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.2627   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    0.6018    0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0805   -0.7858    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635   -1.6453    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1855   -3.5923    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4715    1.1429    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9421    3.5274    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    4.2744    4.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3636    2.8433    4.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    4.1643    4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1595    2.9673    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -4.2401   -7.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -0.3720   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    0.8345   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3278    1.6886    3.4749 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 17 43  1  0
 43 44  2  0
 43 45  1  0
 13 46  1  0
 46 47  2  0
  7 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52  2  1  0
 49  4  1  0
 47 10  1  0
  1 53  1  0
  1 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 11 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 22 67  1  0
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 24 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 33 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 42 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 52 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₅N₁₁O₁₁S

Average Molecular Weight

745.73

Monoisotopic Molecular Weight

745.223822165

IUPAC Name

4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

Traditional Name

4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(CNC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O

InChI Identifier

InChI=1S/C29H35N11O11S/c30-15(24(45)37-17(7-20(42)43)25(46)38-18(11-52)28(50)51)10-33-19(41)6-5-16(27(48)49)36-23(44)12-1-3-13(4-2-12)32-8-14-9-34-22-21(35-14)26(47)40-29(31)39-22/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,33,41)(H,36,44)(H,37,45)(H,38,46)(H,42,43)(H,48,49)(H,50,51)(H3,31,34,39,40,47)

InChI Key

RKGPQAGUQDVJHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Cysteine or derivatives
Pterin
Alpha-amino acid amide
Beta amino acid or derivatives
Pteridine
Aminobenzoic acid or derivatives
Aminobenzamide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aralkylamine
Secondary aliphatic/aromatic amine
Pyrimidone
Aminopyrimidine
Fatty acyl
Benzenoid
Pyrimidine
Pyrazine
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid
Alkylthiol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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)

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	-1.4	ALOGPS
logP	-6.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	7.12	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	359.61 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	180.3 m³·mol⁻¹	ChemAxon
Polarizability	72.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	278.419	30932474
DeepCCS	[M-H]-	276.594	30932474
DeepCCS	[M-2H]-	309.837	30932474
DeepCCS	[M+Na]+	284.024	30932474
AllCCS	[M+H]+	247.1	32859911
AllCCS	[M+H-H2O]+	247.2	32859911
AllCCS	[M+NH4]+	247.1	32859911
AllCCS	[M+Na]+	247.1	32859911
AllCCS	[M-H]-	243.8	32859911
AllCCS	[M+Na-2H]-	247.1	32859911
AllCCS	[M+HCOO]-	250.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Folcepri	NC(CNC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O	6359.3	Standard polar	33892256
Folcepri	NC(CNC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O	4391.9	Standard non polar	33892256
Folcepri	NC(CNC(=O)CCC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(=O)NC(CC(O)=O)C(=O)NC(CS)C(O)=O	7846.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Folcepri GC-MS (TMS_2_13) - 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 - Folcepri 10V, Positive-QTOF	splash10-0002-0190000600-3ee04e67d123c130bcdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Folcepri 20V, Positive-QTOF	splash10-0faa-0110961200-f080fd3bcb7f5695bea7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Folcepri 40V, Positive-QTOF	splash10-00mk-1981210000-d15440cc4d0ad6ebaf07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Folcepri 10V, Negative-QTOF	splash10-0uy3-0592126700-f0428ceb967fc1bfbc8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Folcepri 20V, Negative-QTOF	splash10-00o3-4310396400-83c9df2e0e45f4091046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Folcepri 40V, Negative-QTOF	splash10-0gwf-6955100200-471d94f646269df3f4d5	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	¹³C NMR Spectrum (1D, 1000 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	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	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	¹H NMR Spectrum (1D, 600 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, 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	¹H NMR Spectrum (1D, 900 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

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

46700811

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 Folcepri (HMDB0251680)

MOL for HMDB0251680 (Folcepri)

3D MOL for HMDB0251680 (Folcepri)

3D SDF for HMDB0251680 (Folcepri)

3D-SDF for HMDB0251680 (Folcepri)

PDB for HMDB0251680 (Folcepri)

3D PDB for HMDB0251680 (Folcepri)

SMILES for HMDB0251680 (Folcepri)

INCHI for HMDB0251680 (Folcepri)

Structure for HMDB0251680 (Folcepri)

3D Structure for HMDB0251680 (Folcepri)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra