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Showing metabocard for {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid (HMDB0243768)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:59:58 UTC
Update Date2021-09-26 22:51:03 UTC
HMDB IDHMDB0243768
Secondary Accession NumbersNone
Metabolite Identification
Common Name{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid
Description{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid 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 very few articles have been published on {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). {[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

LIT
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    1.2405    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.8310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5260    2.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
Download

3D MOL for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

HMDB0243768
     RDKit          3D
{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
    6.6436   -0.4542   -0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2225   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    1.5910   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -0.4464   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.7571   -0.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.0539   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.3646   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.5715   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.4166   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.2503   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.2534   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.6798    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.6756    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    1.6060    0.5335 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8689    2.8192    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730    1.2413    0.5638 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8336    0.8527    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.4797   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    1.8771    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.9105   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.2318    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -2.2830   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.2064    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
 13 17  1  0
  9 18  1  0
 18  6  1  0
 17 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
 11 22  1  0
 12 23  1  0
M  CHG  2  14   1  16  -1
M  END
Download

3D SDF for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

LIT
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    1.2405    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.8310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5260    2.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
HMDB0243768

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
ITBNJCVIFHSKRL-UHFFFAOYSA-N

> <FORMULA>
C8H5N3O6S

> <MOLECULAR_WEIGHT>
271.207

> <EXACT_MASS>
270.989905597

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.9866120997652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5480941903333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1135979249112817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0913927914648363

> <JCHEM_POLAR_SURFACE_AREA>
135.17999999999998

> <JCHEM_REFRACTIVITY>
69.51849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
\acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

HMDB0243768
     RDKit          3D
{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
    6.6436   -0.4542   -0.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192    0.2225   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    1.5910   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001   -0.4464   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    0.7571   -0.2208 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.0539   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -1.3646   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -1.5715   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.4166   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -0.2503   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   -1.2534   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.6798    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.6756    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    1.6060    0.5335 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8689    2.8192    0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4730    1.2413    0.5638 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8336    0.8527    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    0.4797   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6201    1.8771    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.9105   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -1.2318    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -2.2830   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -1.2064    0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  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
 13 17  1  0
  9 18  1  0
 18  6  1  0
 17 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
 11 22  1  0
 12 23  1  0
M  CHG  2  14   1  16  -1
M  END
Download

PDB for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LIT                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.316   2.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.562   1.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.086  -0.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.546  -0.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.640  -1.477   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.116  -2.942   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.130  -3.847   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.375  -2.942   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.840  -3.418   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -3.160  -4.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.625  -5.400   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.945  -6.906   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.769  -4.369   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.900  -1.477   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.070   1.233   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.316   3.678   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0       0.982   4.448   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       3.649   4.448   0.000  0.00  0.00           O+0
CONECT    1    2   15   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5    8                                                       
CONECT   15    1    4                                                       
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

COMPND    HMDB0243768
HETATM    1  O1  UNL     1       6.644  -0.454  -0.711  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.619   0.223  -0.513  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.729   1.591  -0.271  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.300  -0.446  -0.537  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.982   0.757  -0.221  1.00  0.00           S  
HETATM    6  C3  UNL     1       1.394  -0.054  -0.252  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.206  -1.365  -0.477  1.00  0.00           N  
HETATM    8  N2  UNL     1      -0.099  -1.571  -0.418  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.737  -0.417  -0.161  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.187  -0.250  -0.024  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.124  -1.253  -0.137  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.344  -0.680   0.057  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.117   0.676   0.287  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.160   1.606   0.533  1.00  0.00           N1+
HETATM   15  O3  UNL     1      -4.869   2.819   0.733  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.473   1.241   0.564  1.00  0.00           O1-
HETATM   17  O5  UNL     1      -2.834   0.853   0.225  1.00  0.00           O  
HETATM   18  O6  UNL     1       0.203   0.480  -0.067  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.620   1.877   0.708  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.196  -0.910  -1.548  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.212  -1.232   0.244  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.878  -2.283  -0.343  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.283  -1.206   0.030  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7    7   18
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   17
CONECT   14   15   15   16
END
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SMILES for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O
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INCHI for HMDB0243768 ({[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid)

InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetateGenerator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetateGenerator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulphanyl}acetateGenerator
{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulphanyl}acetic acidGenerator
Chemical FormulaC8H5N3O6S
Average Molecular Weight271.207
Monoisotopic Molecular Weight270.989905597
IUPAC Name2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
Traditional Name\acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O
InChI Identifier
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
InChI KeyITBNJCVIFHSKRL-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • 2-nitrofuran
  • Aryl thioether
  • Nitroaromatic compound
  • Alkylarylthioether
  • 1,3,4-oxadiazole
  • Azole
  • Oxadiazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic oxoazanium
  • Thioether
  • Sulfenyl compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.66ALOGPS
logP0.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area135.18 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.52 m³·mol⁻¹ChemAxon
Polarizability22.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.22130932474
DeepCCS[M-H]-141.96130932474
DeepCCS[M-2H]-176.98230932474
DeepCCS[M+Na]+153.14830932474
AllCCS[M+H]+154.832859911
AllCCS[M+H-H2O]+151.232859911
AllCCS[M+NH4]+158.132859911
AllCCS[M+Na]+159.032859911
AllCCS[M-H]-153.632859911
AllCCS[M+Na-2H]-153.232859911
AllCCS[M+HCOO]-152.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.3.21 minutes32390414
Predicted by Siyang on May 30, 202210.5058 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.64 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1366.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid56.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid318.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid351.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)295.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid757.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid283.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1088.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid255.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid284.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate536.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA393.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water264.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acidOC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O3311.6Standard polar33892256
{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acidOC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O2545.4Standard non polar33892256
{[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acidOC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O2470.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000j-3930000000-23b2e89702a9ca442caa2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 10V, Positive-QTOFsplash10-00xu-7090000000-9fa44057047e82c34ebc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 20V, Positive-QTOFsplash10-02mu-3090000000-808321e8e087aa071b162017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 40V, Positive-QTOFsplash10-00fu-9500000000-4d5d401f565cfce8bca82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 10V, Negative-QTOFsplash10-014l-4390000000-9d57c6cb82122ebe12882017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 20V, Negative-QTOFsplash10-0006-9620000000-26e2f09534332fed290f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid 40V, Negative-QTOFsplash10-0kmi-9000000000-57665aac61ce841861f52017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08098
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2095728
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2817424
PDB IDNot Available
ChEBI ID43741
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]