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Showing metabocard for Ethyl 4-(acetylthio)butyrate (HMDB0032259)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:47 UTC
Update Date2023-02-21 17:21:48 UTC
HMDB IDHMDB0032259
Secondary Accession Numbers
  • HMDB32259
Metabolite Identification
Common NameEthyl 4-(acetylthio)butyrate
DescriptionEthyl 4-(acetylthio)butyrate 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 a small amount of articles have been published on Ethyl 4-(acetylthio)butyrate.
Structure
Data?1677000108
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

  Mrv0541 05061306262D          

 12 11  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

HMDB0032259
     RDKit          3D
Ethyl 4-(acetylthio)butyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.2343    0.2875    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -0.2739   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.3902    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.1760   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.6918   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8496    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.4460    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.9773    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.1622   -0.5296 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -0.2195    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   -0.2059    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.4221    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    1.3680    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    0.2476   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -0.2469    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -0.1272   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -1.3684   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.9750    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.7012    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.7493   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    1.0911    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.2707    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -1.6327   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9455   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -0.3816    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.8001   -0.4454 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

  Mrv0541 05061306262D          

 12 11  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032259

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3

> <INCHI_KEY>
AKUUBUQNHOTPHG-UHFFFAOYSA-N

> <FORMULA>
C8H14O3S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.066365004

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.585298884749754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.0797591446666661

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.977311098080645

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
48.81440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

HMDB0032259
     RDKit          3D
Ethyl 4-(acetylthio)butyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
   -5.2343    0.2875    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -0.2739   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    0.3902    0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    0.1760   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -0.6918   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.8496    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    0.4460    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.9773    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.1622   -0.5296 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -0.2195    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   -0.2059    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.4221    1.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    1.3680    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528    0.2476   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -0.2469    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -0.1272   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -1.3684   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.9750    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488    0.7012    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.7493   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    1.0911    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.2707    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996   -1.6327   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   -0.9455   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2745   -0.3816    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.8001   -0.4454 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.056  -1.691   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.278  -3.231   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1   11                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   12                                                       
CONECT    7    2    9   12                                                  
CONECT    8    5   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    3    8                                                       
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

COMPND    HMDB0032259
HETATM    1  C1  UNL     1      -5.234   0.288   0.474  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.998  -0.274  -0.232  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.888   0.390   0.325  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.585   0.176  -0.037  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.412  -0.692  -0.946  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.419   0.850   0.525  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.908   0.446   0.009  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.299  -0.977   0.200  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.976  -1.162  -0.530  1.00  0.00           S  
HETATM   10  C7  UNL     1       4.159  -0.220   0.403  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.588  -0.206   0.012  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.803   0.422   1.371  1.00  0.00           O  
HETATM   13  H1  UNL     1      -5.062   1.368   0.743  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.053   0.248  -0.293  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.469  -0.247   1.397  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.084  -0.127  -1.332  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.985  -1.368  -0.063  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.476   1.975   0.427  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.449   0.701   1.646  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.968   0.749  -1.060  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.669   1.091   0.541  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.345  -1.271   1.257  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.600  -1.633  -0.352  1.00  0.00           H  
HETATM   24  H12 UNL     1       5.752  -0.946  -0.808  1.00  0.00           H  
HETATM   25  H13 UNL     1       6.274  -0.382   0.859  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.775   0.800  -0.445  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   24   25   26
END
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SMILES for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

CCOC(=O)CCCSC(C)=O
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INCHI for HMDB0032259 (Ethyl 4-(acetylthio)butyrate)

InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl 4-(acetylthio)butyric acidGenerator
Chemical FormulaC8H14O3S
Average Molecular Weight190.26
Monoisotopic Molecular Weight190.066365004
IUPAC Nameethyl 4-(acetylsulfanyl)butanoate
Traditional Nameethyl 4-(acetylsulfanyl)butanoate
CAS Registry Number104228-51-5
SMILES
CCOC(=O)CCCSC(C)=O
InChI Identifier
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3
InChI KeyAKUUBUQNHOTPHG-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
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Carboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.671 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009372
KNApSAcK IDNot Available
Chemspider ID21105893
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54048924
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.