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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:00:26 UTC

Update Date

2021-09-26 23:17:51 UTC

HMDB ID

HMDB0259983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

zaltoprofen

Description

zaltoprofen, also known as CN 100 or peon, belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. Based on a literature review a significant number of articles have been published on zaltoprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zaltoprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically zaltoprofen 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

HMDB0259983
     RDKit          3D
zaltoprofen
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9386   -0.9529    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -0.1139    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -0.4831   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -1.3964   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2259   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -0.2749   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.5109   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.7048   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.6338   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.6200   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.7707   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    1.8965   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.8719   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    3.0231    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.8744    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.2709    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.4215    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -0.8217    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.2207   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.3498   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.0910   -1.6200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.9726    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -0.5694    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.9387    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.9518    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    1.1595   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.3438   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.7038   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    1.7418    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5751    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.4052   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    2.2536    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.7260    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -1.5008    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -2.2050   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11  6  1  0
 20 15  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

  Mrv1572004031615312D          

 21 23  0  0  0  0            999 V2000
   -3.1600   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -1.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.3455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -0.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  5 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259983

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

> <INCHI_KEY>
MUXFZBHBYYYLTH-UHFFFAOYSA-N

> <FORMULA>
C17H14O3S

> <MOLECULAR_WEIGHT>
298.36

> <EXACT_MASS>
298.066365485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.1586937855727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.761471369666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.923420891951654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6685480884413937

> <JCHEM_PKA_STRONGEST_BASIC>
-7.614068865216467

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
83.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259983
     RDKit          3D
zaltoprofen
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9386   -0.9529    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -0.1139    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -0.4831   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -1.3964   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2259   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -0.2749   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.5109   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.7048   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.6338   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.6200   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.7707   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    1.8965   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.8719   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    3.0231    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.8744    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.2709    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.4215    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -0.8217    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.2207   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.3498   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.0910   -1.6200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.9726    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -0.5694    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.9387    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.9518    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    1.1595   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.3438   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.7038   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    1.7418    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5751    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.4052   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    2.2536    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.7260    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -1.5008    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -2.2050   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11  6  1  0
 20 15  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

HEADER    PROTEIN                                 03-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-16         0                                  
HETATM    1  C   UNK     0      -5.899  -0.611   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.785  -1.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.138  -3.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.604  -3.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.717  -2.146   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.365  -0.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.365   0.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.980  -0.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.003  -1.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.319  -2.359   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.664  -1.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.687  -0.070   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -2.221  -2.512   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      -3.676   0.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.170   0.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.032   0.680   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.055   2.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.354  -0.109   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.699   0.640   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.331  -1.649   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.618   1.846   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    1   14                                                  
CONECT    7    8   12                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   16                                                  
CONECT   13    5    9                                                       
CONECT   14    6   15   21                                                  
CONECT   15   14    8                                                       
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0259983
HETATM    1  C1  UNL     1      -3.939  -0.953   1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.673  -0.114   0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.627  -0.483  -0.879  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.479  -1.396  -0.764  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.567   0.226  -2.070  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.263  -0.275  -0.242  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.812  -1.511  -0.650  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.515  -1.705  -1.059  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.342  -0.634  -1.057  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.057   0.620  -0.660  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.366   0.771  -0.257  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.652   1.896  -0.571  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.010   1.872  -0.059  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.402   3.023   0.349  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.038   0.874   0.110  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.046   1.271   0.989  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.100   0.422   1.253  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.173  -0.822   0.657  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.181  -1.221  -0.212  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.127  -0.350  -0.465  1.00  0.00           C  
HETATM   21  S1  UNL     1       1.973  -1.091  -1.620  1.00  0.00           S  
HETATM   22  H1  UNL     1      -4.193  -1.973   1.089  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.802  -0.569   1.985  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.058  -0.939   2.105  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.805   0.952   0.470  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.216   1.159  -2.091  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.527  -2.344  -0.639  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.162  -2.704  -1.386  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.751   1.742   0.072  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.062   2.575   0.079  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.640   2.405  -1.581  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.959   2.254   1.440  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.882   0.726   1.933  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.994  -1.501   0.853  1.00  0.00           H  
HETATM   35  H14 UNL     1       4.230  -2.205  -0.690  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    6   25
CONECT    3    4    4    5
CONECT    5   26
CONECT    6    7    7   11
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   11   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21
END

HMDB0259983
     RDKit          3D
zaltoprofen
 35 37  0  0  0  0  0  0  0  0999 V2000
   -3.9386   -0.9529    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -0.1139    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272   -0.4831   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795   -1.3964   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.2259   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -0.2749   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.5109   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -1.7048   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -0.6338   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.6200   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    0.7707   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    1.8965   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    1.8719   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    3.0231    0.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    0.8744    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.2709    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.4215    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -0.8217    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.2207   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -0.3498   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.0910   -1.6200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928   -1.9726    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -0.5694    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.9387    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    0.9518    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    1.1595   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.3438   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -2.7038   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511    1.7418    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5751    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.4052   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593    2.2536    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.7260    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -1.5008    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -2.2050   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11  6  1  0
 20 15  1  0
 21  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CN 100	Kegg
Peon	Kegg
Zaltoprofen tablets	HMDB
2-(6-oxo-5H-Benzo[b][1]benzothiepin-3-yl)propanoate	HMDB
10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,F)thiepin-2-acetic acid	HMDB
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoate	HMDB

Chemical Formula

C₁₇H₁₄O₃S

Average Molecular Weight

298.36

Monoisotopic Molecular Weight

298.066365485

IUPAC Name

2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

Traditional Name

2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1

InChI Identifier

InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

InChI Key

MUXFZBHBYYYLTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiepins

Sub Class

Dibenzothiepins

Direct Parent

Dibenzothiepins

Alternative Parents

Substituents

Dibenzothiepin
Diarylthioether
Aryl thioether
Aryl ketone
Aryl alkyl ketone
Benzenoid
Vinylogous thioester
Ketone
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	3.55	ALOGPS
logP	3.76	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.69 m³·mol⁻¹	ChemAxon
Polarizability	31.16 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
AllCCS	[M+H]+	167.876	32859911
AllCCS	[M+H-H2O]+	164.329	32859911
AllCCS	[M+Na]+	172.113	32859911
AllCCS	[M+NH4]+	171.167	32859911
AllCCS	[M-H]-	170.745	32859911
AllCCS	[M+Na-2H]-	170.119	32859911
AllCCS	[M+HCOO]-	169.567	32859911
DeepCCS	[M+H]+	168.077	30932474
DeepCCS	[M-H]-	165.719	30932474
DeepCCS	[M-2H]-	199.032	30932474
DeepCCS	[M+Na]+	174.259	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
zaltoprofen	CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1	3794.8	Standard polar	33892256
zaltoprofen	CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1	2757.3	Standard non polar	33892256
zaltoprofen	CC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1	2735.1	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 - zaltoprofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-0920000000-e9f7b1667e27dac64f81	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - zaltoprofen GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - zaltoprofen GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - zaltoprofen GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - zaltoprofen 10V, Positive-QTOF	splash10-000t-0090000000-bd24b03c5e769a12cd97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - zaltoprofen 20V, Positive-QTOF	splash10-0zir-0290000000-db7e773c83171dc98c85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - zaltoprofen 40V, Positive-QTOF	splash10-052b-2920000000-b77b938aa2a51f4673e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - zaltoprofen 10V, Negative-QTOF	splash10-0002-0090000000-4df3408a6bfe3e40c91d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - zaltoprofen 20V, Negative-QTOF	splash10-0udj-0090000000-0a2ab960ae29a0cfba42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - zaltoprofen 40V, Negative-QTOF	splash10-054n-8960000000-04829627606823287b9a	2016-08-03	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

DB06737

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zaltoprofen

METLIN ID

Not Available

PubChem Compound

5720

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 zaltoprofen (HMDB0259983)

MOL for HMDB0259983 (zaltoprofen)

3D MOL for HMDB0259983 (zaltoprofen)

3D SDF for HMDB0259983 (zaltoprofen)

3D-SDF for HMDB0259983 (zaltoprofen)

PDB for HMDB0259983 (zaltoprofen)

3D PDB for HMDB0259983 (zaltoprofen)

SMILES for HMDB0259983 (zaltoprofen)

INCHI for HMDB0259983 (zaltoprofen)

Structure for HMDB0259983 (zaltoprofen)

3D Structure for HMDB0259983 (zaltoprofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra