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Showing metabocard for Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate (HMDB0246980)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:00:02 UTC
Update Date2021-09-26 22:56:24 UTC
HMDB IDHMDB0246980
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
DescriptionPropan-2-yl 2-hydroxy-4-methylsulfanylbutanoate, also known as hmbi CPD or 2-hydroxy-4-(methylthio)butanoic acid isopropyl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate 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 HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

  Mrv1652309112102002D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

HMDB0246980
     RDKit          3D
Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3241    0.9430   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.1148   -1.2194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    0.7385    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.7266    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.5818   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.9510    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -1.3526    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -2.2906    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1532    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.0673    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.5485   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.2474    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.1206   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.6629   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    1.8924   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3644    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.0133    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.9645    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.9925    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.4070   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -3.2112   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.8218    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    1.1012   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.2774   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    1.2505   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    2.1281    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    1.4490    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.0885    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
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3D SDF for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

  Mrv1652309112102002D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246980

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(O)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3

> <INCHI_KEY>
HTDCLHZBSWMJGI-UHFFFAOYSA-N

> <FORMULA>
C8H16O3S

> <MOLECULAR_WEIGHT>
192.27

> <EXACT_MASS>
192.082015549

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.18546693757425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.0988758956666669

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.678534757545815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8142088970494585

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-hydroxy-4-(methylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

HMDB0246980
     RDKit          3D
Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3241    0.9430   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.1148   -1.2194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    0.7385    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -0.7266    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -1.5818   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.9510    0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -1.3526    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -2.2906    0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -0.1532    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.0673    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3143    0.5485   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152    1.2474    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.1206   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.6629   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    1.8924   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    1.3644    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    1.0133    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.9645    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.9925    1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.4070   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -3.2112   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.8218    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    1.1012   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.2774   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    1.2505   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    2.1281    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    1.4490    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    1.0885    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      14.932   4.001   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

COMPND    HMDB0246980
HETATM    1  C1  UNL     1       3.324   0.943  -1.858  1.00  0.00           C  
HETATM    2  S1  UNL     1       1.650   1.115  -1.219  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.576   0.738   0.559  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.890  -0.727   0.735  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.919  -1.582  -0.017  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.255  -2.951   0.175  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.492  -1.353   0.347  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.211  -2.291   0.841  1.00  0.00           O  
HETATM    9  O3  UNL     1      -1.159  -0.153   0.197  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.500   0.067   0.539  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.314   0.548  -0.662  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.515   1.247   1.520  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.815   0.121  -1.278  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.253   0.663  -2.932  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.912   1.892  -1.800  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.345   1.364   1.114  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.610   1.013   1.006  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.924  -0.964   0.377  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.903  -0.992   1.815  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.029  -1.407  -1.108  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.922  -3.211  -0.515  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.007  -0.822   0.956  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.177   1.101  -0.229  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.626  -0.277  -1.311  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.698   1.251  -1.271  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.192   2.128   0.890  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.562   1.449   1.832  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.875   1.088   2.384  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   12   22
CONECT   11   23   24   25
CONECT   12   26   27   28
END
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SMILES for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

CSCCC(O)C(=O)OC(C)C
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INCHI for HMDB0246980 (Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoate)

InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propan-2-yl 2-hydroxy-4-methylsulfanylbutanoic acidGenerator
Propan-2-yl 2-hydroxy-4-methylsulphanylbutanoateGenerator
Propan-2-yl 2-hydroxy-4-methylsulphanylbutanoic acidGenerator
HMBi CPDHMDB
2-Hydroxy-4-(methylthio)butanoic acid isopropyl esterHMDB
MetaSmartHMDB
Chemical FormulaC8H16O3S
Average Molecular Weight192.27
Monoisotopic Molecular Weight192.082015549
IUPAC Namepropan-2-yl 2-hydroxy-4-(methylsulfanyl)butanoate
Traditional Nameisopropyl 2-hydroxy-4-(methylsulfanyl)butanoate
CAS Registry NumberNot Available
SMILES
CSCCC(O)C(=O)OC(C)C
InChI Identifier
InChI=1S/C8H16O3S/c1-6(2)11-8(10)7(9)4-5-12-3/h6-7,9H,4-5H2,1-3H3
InChI KeyHTDCLHZBSWMJGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Monosaccharide
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Dialkylthioether
  • Thioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8305841
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10130325
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 ]