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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:21 UTC

Update Date

2021-09-26 23:06:01 UTC

HMDB ID

HMDB0253035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-

Description

Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-, also known as 2-(2'-thienylmethyl)-3,4-dimethylpyrano(2,3-c)pyrazol-6(2H)-one or HA-23, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Based on a literature review very few articles have been published on Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrano(2,3-c)pyrazol-6(2h)-one, 3,4-dimethyl-2-(2-thienylmethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 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

HMDB0253035
     RDKit          3D
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1806    0.0457    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.8465    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.0073   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.7012   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    3.7545   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.2876   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2071   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    0.6038   -1.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4880   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.3695   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.9401   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.0766   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.1632    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4753    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.3901    1.1176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.6282   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6995    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.4232   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.2149    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    0.4468    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.0184    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    2.3085    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.3980   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3087   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.3924   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    0.8447   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -0.3934    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -2.4563    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -2.2798    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -1.3254    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 18  7  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

  Mrv1652309112113122D          

 18 20  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    1.8806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  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
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253035

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(OC(=O)C=C2C)=NN1CC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O2S/c1-8-6-11(16)17-13-12(8)9(2)15(14-13)7-10-4-3-5-18-10/h3-6H,7H2,1-2H3

> <INCHI_KEY>
MUWZUEDYUHEAIU-UHFFFAOYSA-N

> <FORMULA>
C13H12N2O2S

> <MOLECULAR_WEIGHT>
260.31

> <EXACT_MASS>
260.061948808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.626832894350603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethyl-2-[(thiophen-2-yl)methyl]-2H,6H-pyrano[2,3-c]pyrazol-6-one

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.9419876213333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6990769577495315

> <JCHEM_POLAR_SURFACE_AREA>
44.12

> <JCHEM_REFRACTIVITY>
81.6997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dimethyl-2-(thiophen-2-ylmethyl)pyrano[2,3-c]pyrazol-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253035
     RDKit          3D
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1806    0.0457    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.8465    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.0073   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.7012   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    3.7545   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.2876   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2071   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    0.6038   -1.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4880   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.3695   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.9401   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.0766   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.1632    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4753    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.3901    1.1176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.6282   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6995    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.4232   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.2149    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    0.4468    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.0184    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    2.3085    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.3980   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3087   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.3924   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    0.8447   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -0.3934    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -2.4563    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -2.2798    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -1.3254    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 18  7  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.121  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.424   2.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.745   3.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.411   4.541   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       0.734   3.511   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    2    7                                                  
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0253035
HETATM    1  C1  UNL     1      -3.181   0.046   1.518  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.666   0.846   0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.286   2.007  -0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.754   2.701  -1.113  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.364   3.755  -1.479  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.667   2.288  -1.704  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.059   1.207  -1.313  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.052   0.604  -1.764  1.00  0.00           N  
HETATM    9  N2  UNL     1       0.304  -0.488  -1.053  1.00  0.00           N  
HETATM   10  C6  UNL     1       1.420  -1.369  -1.273  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.619  -0.940  -0.461  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.614  -0.077  -0.835  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.586   0.163   0.048  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.509  -0.475   1.258  1.00  0.00           C  
HETATM   15  S1  UNL     1       3.077  -1.390   1.118  1.00  0.00           S  
HETATM   16  C11 UNL     1      -0.642  -0.628  -0.113  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.742  -1.699   0.886  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.518   0.423  -0.247  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.616   0.215   2.465  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.214   0.447   1.735  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.327  -1.018   1.281  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.174   2.308   0.455  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.197  -2.398  -0.970  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.737  -1.309  -2.328  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.586   0.392  -1.843  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.447   0.845  -0.141  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.223  -0.393   2.100  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.522  -2.456   0.625  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.221  -2.280   0.893  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.857  -1.325   1.926  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   16
CONECT   10   11   23   24
CONECT   11   12   12   15
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   16   17   18   18
CONECT   17   28   29   30
END

HMDB0253035
     RDKit          3D
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-
 30 32  0  0  0  0  0  0  0  0999 V2000
   -3.1806    0.0457    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    0.8465    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    2.0073   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539    2.7012   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    3.7545   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.2876   -1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.2071   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517    0.6038   -1.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.4880   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.3695   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.9401   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.0766   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.1632    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   -0.4753    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.3901    1.1176 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -0.6282   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.6995    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.4232   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165    0.2149    2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143    0.4468    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.0184    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745    2.3085    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -2.3980   -0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -1.3087   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    0.3924   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467    0.8447   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -0.3934    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -2.4563    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -2.2798    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -1.3254    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 18  7  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
 10 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2'-Thienylmethyl)-3,4-dimethylpyrano(2,3-c)pyrazol-6(2H)-one	HMDB
HA-23	HMDB

Chemical Formula

C₁₃H₁₂N₂O₂S

Average Molecular Weight

260.31

Monoisotopic Molecular Weight

260.061948808

IUPAC Name

3,4-dimethyl-2-[(thiophen-2-yl)methyl]-2H,6H-pyrano[2,3-c]pyrazol-6-one

Traditional Name

3,4-dimethyl-2-(thiophen-2-ylmethyl)pyrano[2,3-c]pyrazol-6-one

CAS Registry Number

Not Available

SMILES

CC1=C2C(OC(=O)C=C2C)=NN1CC1=CC=CS1

InChI Identifier

InChI=1S/C13H12N2O2S/c1-8-6-11(16)17-13-12(8)9(2)15(14-13)7-10-4-3-5-18-10/h3-6H,7H2,1-2H3

InChI Key

MUWZUEDYUHEAIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Azole
Pyrazole
Thiophene
Heteroaromatic compound
Lactone
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	2.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.7 m³·mol⁻¹	ChemAxon
Polarizability	26.63 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]+	150.663	30932474
DeepCCS	[M-H]-	148.267	30932474
DeepCCS	[M-2H]-	182.091	30932474
DeepCCS	[M+Na]+	156.863	30932474
AllCCS	[M+H]+	155.8	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	159.7	32859911
AllCCS	[M+Na-2H]-	159.2	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-	CC1=C2C(OC(=O)C=C2C)=NN1CC1=CC=CS1	2974.6	Standard polar	33892256
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-	CC1=C2C(OC(=O)C=C2C)=NN1CC1=CC=CS1	2226.4	Standard non polar	33892256
Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-	CC1=C2C(OC(=O)C=C2C)=NN1CC1=CC=CS1	2426.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9320000000-6d2f87fa2eff0f9fe241	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 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 - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 10V, Positive-QTOF	splash10-03di-0090000000-08d2c5d7c52b5353d325	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 20V, Positive-QTOF	splash10-03di-0090000000-85ea0791c2f71bfbb32a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 40V, Positive-QTOF	splash10-014j-5490000000-55be13e3e6230a58ea84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 10V, Negative-QTOF	splash10-0a4i-0090000000-3ff7eb9657894ffafb77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 20V, Negative-QTOF	splash10-0a4i-0090000000-add725a8135e3831f507	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- 40V, Negative-QTOF	splash10-000j-4920000000-cf6d7d3e2b0fab46b831	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

117065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132597

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 Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)- (HMDB0253035)

MOL for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

3D MOL for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

3D SDF for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

3D-SDF for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

PDB for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

3D PDB for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

SMILES for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

INCHI for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

Structure for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

3D Structure for HMDB0253035 (Pyrano(2,3-c)pyrazol-6(2H)-one, 3,4-dimethyl-2-(2-thienylmethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra