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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:26:41 UTC

Update Date

2021-09-26 23:05:11 UTC

HMDB ID

HMDB0252529

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Furaltadone

Description

Furaltadone, also known as altafur or altabactin, belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group. Based on a literature review a significant number of articles have been published on Furaltadone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furaltadone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furaltadone 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

HMDB0252529
     RDKit          3D
Furaltadone
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2073   -2.9648    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.8172    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.7766    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.0567    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.7016    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.1049   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.3806   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.4755   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    1.7855   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.2206   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.4993   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1303   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3724   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -1.9887   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8202   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.9935   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -0.7512   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.0605    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.2966    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.0922    2.3721 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6592    1.2232    2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.7150    3.0137 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1830   -0.3436    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.9762    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.8337    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.7100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -0.3194   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.4309   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.0619   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    0.3610    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    3.2934   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    2.1207   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.6537    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.9035   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.2053   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.7422   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -2.2948   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.1483   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.4543    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 13  2  1  0
 23 16  1  0
 11  6  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
M  CHG  2  20   1  22  -1
M  END


  Mrv1652309112112262D          

 23 25  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -5.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -5.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -6.6901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3172   -7.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -7.1026    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 14 10  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_ID>
HMDB0252529

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)C=NN1CC(CN2CCOCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2

> <INCHI_KEY>
YVQVOQKFMFRVGR-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O6

> <MOLECULAR_WEIGHT>
324.293

> <EXACT_MASS>
324.106984251

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.41102308322443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(morpholin-4-yl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.7298355463333326

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.041109792464887

> <JCHEM_POLAR_SURFACE_AREA>
110.65

> <JCHEM_REFRACTIVITY>
76.84479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(morpholin-4-ylmethyl)-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252529
     RDKit          3D
Furaltadone
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2073   -2.9648    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.8172    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.7766    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.0567    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.7016    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.1049   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.3806   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.4755   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    1.7855   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.2206   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.4993   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1303   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3724   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -1.9887   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8202   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.9935   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -0.7512   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.0605    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.2966    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.0922    2.3721 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6592    1.2232    2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.7150    3.0137 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1830   -0.3436    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.9762    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.8337    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.7100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -0.3194   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.4309   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.0619   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    0.3610    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    3.2934   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    2.1207   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.6537    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.9035   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.2053   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.7422   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -2.2948   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.1483   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.4543    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 13  2  1  0
 23 16  1  0
 11  6  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
M  CHG  2  20   1  22  -1
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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.771  -4.680   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.326  -5.926   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.755  -3.215   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.676  -5.926   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.050  -7.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.955  -8.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.495  -8.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.971 -10.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.725 -10.948   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.479 -10.043   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.725 -12.488   0.000  0.00  0.00           N+1
HETATM   22  O   UNK     0       8.059 -13.258   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.391 -13.258   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0252529
HETATM    1  O1  UNL     1       1.207  -2.965   1.297  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.875  -1.817   0.883  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.268  -0.777   1.586  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.476  -0.057   0.621  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.811  -0.702   0.333  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.471   0.105  -0.648  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.767  -0.381  -1.032  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.867   0.475  -0.460  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.783   1.785  -0.883  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.501   2.221  -1.122  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.453   1.499  -0.316  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.360  -0.130  -0.634  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.078  -1.372  -0.453  1.00  0.00           N  
HETATM   14  N3  UNL     1       1.829  -1.989  -1.452  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.096  -1.820  -1.477  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.730  -0.994  -0.471  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.085  -0.751  -0.414  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.324   0.060   0.652  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.077   0.297   1.229  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.825   1.092   2.372  1.00  0.00           N1+
HETATM   21  O4  UNL     1       2.659   1.223   2.788  1.00  0.00           O  
HETATM   22  O5  UNL     1       4.877   1.715   3.014  1.00  0.00           O1-
HETATM   23  O6  UNL     1       3.183  -0.344   0.532  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.590   0.976   0.965  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.406  -0.834   1.267  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.639  -1.710  -0.098  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.842  -0.319  -2.138  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.948  -1.431  -0.753  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.831   0.062  -0.863  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.897   0.361   0.641  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.439   3.293  -0.848  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.192   2.121  -2.198  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.546   1.654   0.761  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.466   1.904  -0.640  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.326  -0.205  -1.512  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.015   0.742  -0.764  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.674  -2.295  -2.246  1.00  0.00           H  
HETATM   38  H15 UNL     1       5.830  -1.148  -1.110  1.00  0.00           H  
HETATM   39  H16 UNL     1       6.261   0.454   1.003  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   12   24
CONECT    5    6   25   26
CONECT    6    7   11
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10
CONECT   10   11   31   32
CONECT   11   33   34
CONECT   12   13   35   36
CONECT   13   14
CONECT   14   15   15
CONECT   15   16   37
CONECT   16   17   17   23
CONECT   17   18   38
CONECT   18   19   19   39
CONECT   19   20   23
CONECT   20   21   21   22
END

HMDB0252529
     RDKit          3D
Furaltadone
 39 41  0  0  0  0  0  0  0  0999 V2000
    1.2073   -2.9648    1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.8172    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677   -0.7766    1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.0567    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -0.7016    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.1049   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.3806   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672    0.4755   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832    1.7855   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013    2.2206   -1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529    1.4993   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1303   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3724   -0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -1.9887   -1.4517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -1.8202   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.9935   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -0.7512   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3238    0.0605    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.2966    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.0922    2.3721 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6592    1.2232    2.7883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    1.7150    3.0137 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1830   -0.3436    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.9762    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -0.8337    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.7100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -0.3194   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -1.4309   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    0.0619   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    0.3610    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    3.2934   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    2.1207   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.6537    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    1.9035   -0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261   -0.2053   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.7422   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -2.2948   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295   -1.1483   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.4543    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 13  2  1  0
 23 16  1  0
 11  6  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
M  CHG  2  20   1  22  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(Morpholinomethyl)-3-((5-nitrofurfurylidene)amino)oxazolidone	ChEBI
5-Morpholinomethyl-3-(5-nitro-2-furfurylidine-amino)-2-oxazolidinone	ChEBI
Altafur	ChEBI
Furaltadona	ChEBI
Furaltadonum	ChEBI
Altabactin	HMDB
Furazolin	HMDB
Furaltadon	HMDB
Furaltadon hydrochloride, (S)-isomer	HMDB
Furaltadon monohydrochloride	HMDB
Furaltadon monohydrochloride, (S)-isomer	HMDB
Furaltadon, (S)-isomer	HMDB
Levofuraltodone	HMDB

Chemical Formula

C₁₃H₁₆N₄O₆

Average Molecular Weight

324.293

Monoisotopic Molecular Weight

324.106984251

IUPAC Name

5-[(morpholin-4-yl)methyl]-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

Traditional Name

5-(morpholin-4-ylmethyl)-3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

CAS Registry Number

Not Available

SMILES

[O-][N+](=O)C1=CC=C(O1)C=NN1CC(CN2CCOCC2)OC1=O

InChI Identifier

InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2

InChI Key

YVQVOQKFMFRVGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Nitrofurans

Direct Parent

Nitrofurans

Alternative Parents

Substituents

Nitroaromatic compound
2-nitrofuran
Morpholine
Oxazinane
Oxazolidinone
Oxazolidine
Heteroaromatic compound
C-nitro compound
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Oxacycle
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Dialkyl ether
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:74803 )
furans (CHEBI:74803 )
morpholines (CHEBI:74803 )
oxazolidinone (CHEBI:74803 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252529)

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	0.15	ALOGPS
logP	0.73	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	6.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	110.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.84 m³·mol⁻¹	ChemAxon
Polarizability	31.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	169.123	30932474
DeepCCS	[M-H]-	166.728	30932474
DeepCCS	[M-2H]-	199.612	30932474
DeepCCS	[M+Na]+	175.138	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.4	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.9265 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	860.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	116.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	238.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	317.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	533.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	97.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	961.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	464.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	414.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	220.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furaltadone	[O-][N+](=O)C1=CC=C(O1)C=NN1CC(CN2CCOCC2)OC1=O	3016.1	Standard polar	33892256
Furaltadone	[O-][N+](=O)C1=CC=C(O1)C=NN1CC(CN2CCOCC2)OC1=O	2679.8	Standard non polar	33892256
Furaltadone	[O-][N+](=O)C1=CC=C(O1)C=NN1CC(CN2CCOCC2)OC1=O	3034.9	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 - Furaltadone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-6690000000-e3a6553ed26b5eec7352	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaltadone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3434

PDB ID

Not Available

ChEBI ID

74803

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 Furaltadone (HMDB0252529)

MOL for HMDB0252529 (Furaltadone)

3D MOL for HMDB0252529 (Furaltadone)

3D SDF for HMDB0252529 (Furaltadone)

3D-SDF for HMDB0252529 (Furaltadone)

PDB for HMDB0252529 (Furaltadone)

3D PDB for HMDB0252529 (Furaltadone)

SMILES for HMDB0252529 (Furaltadone)

INCHI for HMDB0252529 (Furaltadone)

Structure for HMDB0252529 (Furaltadone)

3D Structure for HMDB0252529 (Furaltadone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra