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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 18:53:59 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242567

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione

Description

(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 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

HMDB0252252
     RDKit          3D
Fidarestat
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.5909   -1.9034    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.0976   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -3.2718   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.9977   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.0602    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.8322    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.0590   -0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.9840    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    4.0090   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    2.6002    1.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.4255    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.9524    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.0892   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.5397    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -0.1698   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.2396    0.3651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3140   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7786   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.0437   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4766   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.3503    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -1.3069   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.5375   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.7370    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.4704    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    2.2639   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    3.0587    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.4353    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.8920   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.6757   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
M  END

  Mrv1652309012121042D          

 20 22  0  0  0  0            999 V2000
   -0.9969   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    0.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430    1.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -2.9517    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242567

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CC2(NC(=O)NC2=O)C2=C(O1)C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)

> <INCHI_KEY>
WAAPEIZFCHNLKK-UHFFFAOYSA-N

> <FORMULA>
C12H10FN3O4

> <MOLECULAR_WEIGHT>
279.227

> <EXACT_MASS>
279.065533977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.46437253513458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.681370682666667

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.605377484662792

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.673463279784094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906567185078478

> <JCHEM_POLAR_SURFACE_AREA>
110.52

> <JCHEM_REFRACTIVITY>
62.59680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252252
     RDKit          3D
Fidarestat
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.5909   -1.9034    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.0976   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -3.2718   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.9977   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.0602    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.8322    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.0590   -0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.9840    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    4.0090   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    2.6002    1.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.4255    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.9524    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.0892   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.5397    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -0.1698   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.2396    0.3651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3140   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7786   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.0437   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4766   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.3503    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -1.3069   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.5375   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.7370    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.4704    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    2.2639   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    3.0587    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.4353    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.8920   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.6757   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 01-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.861  -2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.736  -3.562   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.737  -3.115   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.086  -1.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.038  -0.563   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.512  -1.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.024  -1.301   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.677  -2.696   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -3.768   0.047   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.716   1.171   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.007   2.684   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.321   0.518   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.311   0.937   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.784   1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.909   0.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.560  -1.167   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       2.134   2.885   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -1.086  -5.062   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.039  -6.115   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.559  -5.510   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7   12                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    5   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4                                                       
CONECT   17   14                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0252252
HETATM    1  N1  UNL     1      -3.591  -1.903   0.070  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.279  -2.098  -0.413  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.838  -3.272  -0.485  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.380  -0.998  -0.843  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.304   0.060   0.215  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.044   0.832   0.256  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.197   2.059  -0.526  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.875   2.984   0.321  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.553   4.009  -0.024  1.00  0.00           O  
HETATM   10  N3  UNL     1      -0.690   2.600   1.680  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.113   1.425   1.627  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.835   0.952   2.560  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.162   0.089  -0.108  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.387   0.540   0.315  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.536  -0.170  -0.032  1.00  0.00           C  
HETATM   16  F1  UNL     1       4.774   0.240   0.365  1.00  0.00           F  
HETATM   17  C10 UNL     1       3.453  -1.314  -0.793  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.223  -1.779  -1.225  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.088  -1.044  -0.860  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.146  -1.477  -1.272  1.00  0.00           O  
HETATM   21  H1  UNL     1      -3.918  -2.350   0.953  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.268  -1.307  -0.445  1.00  0.00           H  
HETATM   23  H3  UNL     1      -1.881  -0.537  -1.745  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.180   0.737   0.144  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.425  -0.470   1.205  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.105   2.264  -1.495  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.051   3.059   2.546  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.497   1.435   0.915  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.319  -1.892  -1.083  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.129  -2.676  -1.825  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    4
CONECT    4    5   20   23
CONECT    5    6   24   25
CONECT    6    7   11   13
CONECT    7    8   26
CONECT    8    9    9   10
CONECT   10   11   27
CONECT   11   12   12
CONECT   13   14   14   19
CONECT   14   15   28
CONECT   15   16   17   17
CONECT   17   18   29
CONECT   18   19   19   30
CONECT   19   20
END

HMDB0252252
     RDKit          3D
Fidarestat
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.5909   -1.9034    0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -2.0976   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -3.2718   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800   -0.9977   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    0.0602    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.8322    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.0590   -0.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.9840    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    4.0090   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    2.6002    1.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.4255    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.9524    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.0892   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.5397    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -0.1698   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.2396    0.3651 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -1.3140   -0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7786   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877   -1.0437   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462   -1.4766   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -2.3503    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -1.3069   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.5375   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.7370    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.4704    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    2.2639   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    3.0587    2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.4353    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.8920   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -2.6757   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  4  1  0
 11  6  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
 10 27  1  0
 14 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₀FN₃O₄

Average Molecular Weight

279.227

Monoisotopic Molecular Weight

279.065533977

IUPAC Name

6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

Traditional Name

6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CC2(NC(=O)NC2=O)C2=C(O1)C=CC(F)=C2

InChI Identifier

InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)

InChI Key

WAAPEIZFCHNLKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Chromane
Benzopyran
1-benzopyran
5-monosubstituted hydantoin
Alkyl aryl ether
Ureide
N-acyl urea
Aryl fluoride
Aryl halide
Benzenoid
Dicarboximide
Carboxamide group
Urea
Primary carboxylic acid amide
Carbonic acid derivative
Ether
Azacycle
Carboxylic acid derivative
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:48575 )
monocarboxylic acid amide (CHEBI:48575 )
imidazolidinone (CHEBI:48575 )
azaspiro compound (CHEBI:48575 )
chromanes (CHEBI:48575 )
oxaspiro compound (CHEBI:48575 )

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	0.08	ALOGPS
logP	-0.68	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.6 m³·mol⁻¹	ChemAxon
Polarizability	24.46 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]+	163.084	30932474
DeepCCS	[M-H]-	160.726	30932474
DeepCCS	[M-2H]-	193.612	30932474
DeepCCS	[M+Na]+	169.178	30932474
AllCCS	[M+H]+	160.8	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	164.3	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	160.3	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	2660.0	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	2499.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	3989.8	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	2625.3	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	2465.9	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	3927.5	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2611.7	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2414.7	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	3893.2	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C	2813.1	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C	2627.0	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C	3977.6	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	2654.3	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	2574.1	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	3774.3	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C)C2=O)C2=CC(F)=CC=C2O1	2647.5	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C)C2=O)C2=CC(F)=CC=C2O1	2542.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C)C2=O)C2=CC(F)=CC=C2O1	3669.4	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2431.0	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2495.3	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TMS,isomer #4	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	3516.5	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1=CC=C(F)C=C12	2726.5	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1=CC=C(F)C=C12	2714.3	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #1	C[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC1=CC=C(F)C=C12	3721.6	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	2740.9	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	2685.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	3601.8	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	2447.3	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	2596.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)C2=CC(F)=CC=C2O1	3169.1	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	2534.4	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	2740.3	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TMS,isomer #1	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2(CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)OC3=CC=C(F)C=C32)C1=O	3063.0	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	2910.0	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	2728.4	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1	4085.2	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	2867.3	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	2683.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(N)=O)OC1=CC=C(F)C=C12	3980.7	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2881.3	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2640.5	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	3936.9	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C(C)(C)C	3216.1	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C(C)(C)C	3069.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC2(NC(=O)NC2=O)C2=CC(F)=CC=C2O1)[Si](C)(C)C(C)(C)C	4098.6	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	3084.9	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	2997.8	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)NC(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	3841.0	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC(F)=CC=C2O1	3098.7	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC(F)=CC=C2O1	2971.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(NC(=O)N([Si](C)(C)C(C)(C)C)C2=O)C2=CC(F)=CC=C2O1	3752.9	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2915.9	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	2945.8	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(N)=O)OC3=CC=C(F)C=C32)C1=O	3573.3	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=C(F)C=C12	3350.8	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=C(F)C=C12	3314.3	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C12CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC1=CC=C(F)C=C12	3806.2	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3374.6	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3301.3	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3717.0	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	3131.6	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	3225.2	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CC2(C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C2O1	3377.0	Standard polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3408.7	Semi standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3542.4	Standard non polar	33892256
(2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2(CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC3=CC=C(F)C=C32)C1=O	3307.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2190000000-b632e7aecc2a5b5453a8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 10V, Negative-QTOF	splash10-004i-0090000000-413662e85898cce1a43f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 20V, Negative-QTOF	splash10-002f-5190000000-bb0b5ab1eed1226c133a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 40V, Negative-QTOF	splash10-0006-9830000000-22bde57262e3168369df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 10V, Positive-QTOF	splash10-001i-0090000000-3f1d114a552ef323720c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 20V, Positive-QTOF	splash10-001r-0090000000-3d23e5fc3a6a60f241a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione 40V, Positive-QTOF	splash10-000i-3940000000-804c5ae90d00f28ebdb8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

3232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3349

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione (HMDB0242567)

MOL for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

3D MOL for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

3D SDF for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

3D-SDF for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

PDB for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

3D PDB for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

SMILES for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

INCHI for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

Structure for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

3D Structure for HMDB0242567 ((2R,4S)-2-Aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra