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Showing metabocard for S-Ethyl 2-acetylaminoethanethioate (HMDB0303225)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:19:53 UTC
Update Date2021-09-24 00:19:53 UTC
HMDB IDHMDB0303225
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Ethyl 2-acetylaminoethanethioate
DescriptionN-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid 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. Based on a literature review very few articles have been published on N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  4  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

HMDB0303225
     RDKit          3D
S-Ethyl 2-acetylaminoethanethioate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8743    0.5456    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.2842   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.0648   -0.2113 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.1303   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.3260   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.3963    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.6836    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.4618    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.8946    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.5696    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    1.6256    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.3216    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.3305    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -1.1019   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.3638   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.0937   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -0.9393    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.6812    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -1.0320    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -1.0030   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    2.1326   -0.3395 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  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  4  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303225

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(=O)CN=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
LLRORYLEZABTBA-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.22

> <EXACT_MASS>
161.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.631004257505218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.644528726333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.996704067524825

> <JCHEM_PKA_STRONGEST_BASIC>
2.48794544841412

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
41.831500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

HMDB0303225
     RDKit          3D
S-Ethyl 2-acetylaminoethanethioate
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.8743    0.5456    0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.2842   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -1.0648   -0.2113 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    0.1303   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    1.3260   -0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.3963    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.6836    0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.4618    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -0.8946    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    1.5696    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    1.6256    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.3216    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    0.3305    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604   -1.1019   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    0.3638   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.0937   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -0.9393    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -1.6812    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371   -1.0320    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -1.0030   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    2.1326   -0.3395 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  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1   10                                                       
CONECT    4    6    7                                                       
CONECT    5    2    7    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    4    5                                                       
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

COMPND    HMDB0303225
HETATM    1  C1  UNL     1       3.874   0.546   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.443  -0.284  -0.616  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.868  -1.065  -0.211  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.552   0.130  -0.021  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.698   1.326  -0.145  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.794  -0.396   0.308  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.715   0.684   0.434  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.981   0.462   0.354  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.556  -0.895   0.131  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.820   1.570   0.488  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.712   1.626   0.339  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.926   0.322   0.821  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.264   0.330   1.481  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.160  -1.102  -0.843  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.378   0.364  -1.518  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.098  -1.094  -0.512  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.728  -0.939   1.285  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.839  -1.681   0.376  1.00  0.00           H  
HETATM   19  H9  UNL     1      -4.437  -1.032   0.820  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.963  -1.003  -0.900  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.942   2.133  -0.340  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   18   19   20
CONECT   10   21
END
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SMILES for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

CCSC(=O)CN=C(C)O
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INCHI for HMDB0303225 (S-Ethyl 2-acetylaminoethanethioate)

InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-[2-(Ethylsulfanyl)-2-oxoethyl]ethanimidateGenerator
N-[2-(Ethylsulphanyl)-2-oxoethyl]ethanimidateGenerator
N-[2-(Ethylsulphanyl)-2-oxoethyl]ethanimidic acidGenerator
S-Ethyl 2-acetylaminoethanethioic acidGenerator
Chemical FormulaC6H11NO2S
Average Molecular Weight161.22
Monoisotopic Molecular Weight161.051049772
IUPAC NameN-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid
Traditional NameN-[2-(ethylsulfanyl)-2-oxoethyl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CCSC(=O)CN=C(C)O
InChI Identifier
InChI=1S/C6H11NO2S/c1-3-10-6(9)4-7-5(2)8/h3-4H2,1-2H3,(H,7,8)
InChI KeyLLRORYLEZABTBA-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
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
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 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 IDFDB009371
KNApSAcK IDNot Available
Chemspider ID23351145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
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 ReferencesNot Available