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Showing metabocard for Erdosteine (HMDB0251904)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:33:03 UTC
Update Date2021-09-26 23:04:11 UTC
HMDB IDHMDB0251904
Secondary Accession NumbersNone
Metabolite Identification
Common NameErdosteine
DescriptionErdosteine, also known as mucotec, belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Erdosteine is an extremely weak basic (essentially neutral) compound (based on its pKa). Co-administration of erdosteine and amoxicillin in patients with acute infective exacerbation of chronic bronchitis resulted in higher concentrations of the antibiotic in the sputum, leading to earlier and more pronounced amelioration of clinical symptoms compared with placebo. Erdosteine is associated with a low incidence of adverse events, most of which are gastrointestinal and generally mild. Clinical studies in patients with chronic obstructive pulmonary disease have demonstrated the efficacy and tolerability of erdosteine. Erdosteine contains two blocked sulfhydryl groups which are released following first-pass metabolism. The three active metabolites exhibit mucolytic and free radical scavenging activity. Erdosteine modulates mucus production and viscosity and increases mucociliary transport, thereby improving expectoration. Specifically it is a thiol derivative developed for the treatment of chronic obstructive bronchitis, including acute infective exacerbation of chronic bronchitis. It also exhibits inhibitory activity against the effects of free radicals produced by cigarette smoke. The LD50 is very high, 3,500–5,000 mg/kg. Erdosteine 300 mg twice daily reduced cough (both frequency and severity) and sputum viscosity more quickly and more effectively than placebo and reduced the adhesivity of sputum more effectively than bromhexine 30 mg twice daily. Erdosteine is a mucolytic. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erdosteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erdosteine 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 HMDB0251904 (Erdosteine)


  Mrv0541 02231218062D          

 15 15  0  0  1  0            999 V2000
    2.6896   -3.0314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for HMDB0251904 (Erdosteine)

HMDB0251904
     RDKit          3D
Erdosteine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.2273    1.3028    2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.6639    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    1.2589    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.6984    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3031   -0.5983 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.3359   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.4960   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.1804   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.0846   -0.4358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.0692   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.2473    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.0029    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.5887    1.2211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.0024    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -1.8291    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.7482   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.7194    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -1.3545    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.6644   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.7100   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.6482    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -0.4158   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1114   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.3752    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.8201   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    1.7993    0.8483 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 10  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0251904 (Erdosteine)


  Mrv0541 02231218062D          

 15 15  0  0  1  0            999 V2000
    2.6896   -3.0314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.7131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251904

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CSCC(=O)NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
QGFORSXNKQLDNO-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4S2

> <MOLECULAR_WEIGHT>
249.307

> <EXACT_MASS>
249.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915041926561816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.6512682253333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200919599206681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7855771119455794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.721009158261747

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
57.91530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erdosteine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251904 (Erdosteine)

HMDB0251904
     RDKit          3D
Erdosteine
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.2273    1.3028    2.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.6639    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    1.2589    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.6984    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3031   -0.5983 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -0.3359   -1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.4960   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -1.1804   -2.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.0846   -0.4358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965   -0.0692   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.2473    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.0029    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.5887    1.2211 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -1.0024    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -1.8291    1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.7482   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -0.7194    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787   -1.3545    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.6644   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.7100   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.6482    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2629   -0.4158   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.1114   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.3752    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.8201   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    1.7993    0.8483 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 10  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  6 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0251904 (Erdosteine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       5.021  -5.659   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       8.458   1.331   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       3.080  -3.718   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.458  -1.749   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.792   5.181   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      11.126   2.871   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.791  -1.749   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.791  -3.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.037  -4.194   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.561  -5.659   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.545  -4.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.124  -0.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.124   0.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.458   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.792   3.641   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   13   14                                                       
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   15                                                            
CONECT    6   15                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    1    9                                                       
CONECT   11    1    3    8                                                  
CONECT   12    4    7   13                                                  
CONECT   13    2   12                                                       
CONECT   14    2   15                                                       
CONECT   15    5    6   14                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0251904 (Erdosteine)

COMPND    HMDB0251904
HETATM    1  O1  UNL     1       3.227   1.303   2.280  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.229   0.664   1.211  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.792   1.259   0.089  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.655  -0.698   1.097  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.797  -1.303  -0.598  1.00  0.00           S  
HETATM    6  C3  UNL     1       1.772  -0.336  -1.707  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.323  -0.496  -1.518  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.321  -1.180  -2.356  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.369   0.085  -0.436  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.797  -0.069  -0.250  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.379   1.247   0.213  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.899   1.003   0.281  1.00  0.00           C  
HETATM   13  S2  UNL     1      -3.851  -0.589   1.221  1.00  0.00           S  
HETATM   14  C8  UNL     1      -2.161  -1.002   0.840  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.490  -1.829   1.342  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.287   0.748  -0.628  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.643  -0.719   1.511  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.279  -1.355   1.759  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.052  -0.664  -2.759  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.130   0.710  -1.663  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.162   0.648   0.257  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.263  -0.416  -1.221  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.109   2.111  -0.379  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.079   1.375   1.294  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.268   0.820  -0.726  1.00  0.00           H  
HETATM   26  H11 UNL     1      -4.363   1.799   0.848  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7   19   20
CONECT    7    8    8    9
CONECT    9   10   21
CONECT   10   11   14   22
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14
CONECT   14   15   15
END
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SMILES for HMDB0251904 (Erdosteine)

OC(=O)CSCC(=O)NC1CCSC1=O
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INCHI for HMDB0251904 (Erdosteine)

InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
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Synonyms
ValueSource
MucotecKegg
DosteinMeSH
EsteclinMeSH
EdirelMeSH
S-(2-(N-3-(2-oxo-Tetrahydrothienyl)acetamido))thioglycolic acidMeSH
VectrineMeSH
2-({[(2-oxothiolan-3-yl)-C-hydroxycarbonimidoyl]methyl}sulfanyl)acetateGenerator
2-({[(2-oxothiolan-3-yl)-C-hydroxycarbonimidoyl]methyl}sulphanyl)acetateGenerator
2-({[(2-oxothiolan-3-yl)-C-hydroxycarbonimidoyl]methyl}sulphanyl)acetic acidGenerator
Chemical FormulaC8H11NO4S2
Average Molecular Weight249.307
Monoisotopic Molecular Weight249.012949225
IUPAC Name2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
Traditional Nameerdosteine
CAS Registry NumberNot Available
SMILES
OC(=O)CSCC(=O)NC1CCSC1=O
InChI Identifier
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)
InChI KeyQGFORSXNKQLDNO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Heterocyclic fatty acid
  • Fatty acyl
  • Fatty acid
  • Carbothioic s-lactone
  • Thiolane
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Thiolactone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thiocarboxylic acid or derivatives
  • Thioether
  • Organoheterocyclic compound
  • Dialkylthioether
  • Sulfenyl compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.43ALOGPS
logP-0.65ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.92 m³·mol⁻¹ChemAxon
Polarizability23.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.53430932474
DeepCCS[M-H]-146.62330932474
DeepCCS[M-2H]-182.92630932474
DeepCCS[M+Na]+158.46430932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.832859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-151.032859911
AllCCS[M+Na-2H]-151.632859911
AllCCS[M+HCOO]-152.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ErdosteineOC(=O)CSCC(=O)NC1CCSC1=O3864.6Standard polar33892256
ErdosteineOC(=O)CSCC(=O)NC1CCSC1=O2169.1Standard non polar33892256
ErdosteineOC(=O)CSCC(=O)NC1CCSC1=O2318.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Erdosteine,2TMS,isomer #1C[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C2359.0Semi standard non polar33892256
Erdosteine,2TMS,isomer #1C[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C2271.8Standard non polar33892256
Erdosteine,2TMS,isomer #1C[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C3286.4Standard polar33892256
Erdosteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C(C)(C)C2817.6Semi standard non polar33892256
Erdosteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C(C)(C)C2696.9Standard non polar33892256
Erdosteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CSCC(=O)N(C1CCSC1=O)[Si](C)(C)C(C)(C)C3228.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6920000000-327bda33a46fd6535fa42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Erdosteine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 10V, Positive-QTOFsplash10-0udi-1690000000-07ff72f262f96058571c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 20V, Positive-QTOFsplash10-0159-5920000000-9b6774a3340de914fd702016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 40V, Positive-QTOFsplash10-01b9-9600000000-627d0e96978f0b93f2432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 10V, Negative-QTOFsplash10-0005-4490000000-3da2677013ff987143402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 20V, Negative-QTOFsplash10-0006-9510000000-af80b10116d37bb5e6fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 40V, Negative-QTOFsplash10-056v-9100000000-ad701484a699f76680232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 10V, Positive-QTOFsplash10-014i-0940000000-aa544a13afca0f8972612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 20V, Positive-QTOFsplash10-0670-8900000000-10f057a815e8fdc28e872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 40V, Positive-QTOFsplash10-0077-9200000000-72a360f78859358b21362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 10V, Negative-QTOFsplash10-002b-1290000000-5136480b27602dbba1742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 20V, Negative-QTOFsplash10-0pvm-7940000000-83973701a813ee0b4c432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Erdosteine 40V, Negative-QTOFsplash10-000e-9300000000-1f5014efd3970f0bd9b32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDDB05057
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkErdosteine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]