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Showing metabocard for (+/-)-Ethyl 3-mercapto-2-methylbutanoate (HMDB0303227)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:20:46 UTC
Update Date2021-09-24 00:20:46 UTC
HMDB IDHMDB0303227
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-Ethyl 3-mercapto-2-methylbutanoate
Descriptionethyl 2-methyl-3-sulfanylbutanoate 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 ethyl 2-methyl-3-sulfanylbutanoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)


  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

HMDB0303227
     RDKit          3D
(+/-)-Ethyl 3-mercapto-2-methylbutanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0742    0.1895    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.2257   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.7465   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.0590   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1299   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.6356   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.8660    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    0.3995   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.9177    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.7506   -1.7131 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -0.6584    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.9327    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    0.6946    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.6242   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.0286   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.9769   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.1832    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.6997    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.6771   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.0621   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    2.0414    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.4900    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.7051    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    2.9434   -1.0271 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
  6  8  1  0
  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
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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3D SDF for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)


  Mrv1533007151515362D          

 10  9  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3

> <INCHI_KEY>
YWBKQHMUWNMQOP-UHFFFAOYSA-N

> <FORMULA>
C7H14O2S

> <MOLECULAR_WEIGHT>
162.25

> <EXACT_MASS>
162.071450865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.981080797979406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806273721333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980231058176336

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080001145060382

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.634100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-methyl-3-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

HMDB0303227
     RDKit          3D
(+/-)-Ethyl 3-mercapto-2-methylbutanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0742    0.1895    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.2257   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.7465   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.0590   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1299   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -0.6356   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -1.8660    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    0.3995   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.9177    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.7506   -1.7131 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -0.6584    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    0.9327    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626    0.6946    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    0.6242   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -1.0286   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.9769   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -2.1832    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.6997    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.6771   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -0.0621   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    2.0414    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    0.4900    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.7051    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    2.9434   -1.0271 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
  6  8  1  0
  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
  7 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

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      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       4.565  -2.874   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    9                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5   10                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    4    7                                                       
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

COMPND    HMDB0303227
HETATM    1  C1  UNL     1       3.074   0.189   0.775  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.760  -0.226  -0.623  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.483  -0.746  -0.814  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.302  -0.059  -0.562  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.472   1.130  -0.126  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.034  -0.636  -0.773  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.209  -1.866   0.087  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.101   0.400  -0.510  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.036   0.918   0.911  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.049   1.751  -1.713  1.00  0.00           S  
HETATM   11  H1  UNL     1       3.511  -0.658   1.380  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.923   0.933   0.718  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.263   0.695   1.310  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.997   0.624  -1.320  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.488  -1.029  -0.911  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.190  -0.977  -1.832  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.269  -2.183   0.049  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.867  -1.700   1.132  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.577  -2.677  -0.373  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.122  -0.062  -0.622  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.948   2.041   0.848  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.152   0.490   1.429  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.938   0.705   1.485  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.781   2.943  -1.027  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    8   16
CONECT    7   17   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24
END
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SMILES for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

CCOC(=O)C(C)C(C)S
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INCHI for HMDB0303227 ((+/-)-Ethyl 3-mercapto-2-methylbutanoate)

InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2-methyl-3-sulfanylbutanoic acidGenerator
Ethyl 2-methyl-3-sulphanylbutanoateGenerator
Ethyl 2-methyl-3-sulphanylbutanoic acidGenerator
(+/-)-ethyl 3-mercapto-2-methylbutanoic acidGenerator
Chemical FormulaC7H14O2S
Average Molecular Weight162.25
Monoisotopic Molecular Weight162.071450865
IUPAC Nameethyl 2-methyl-3-sulfanylbutanoate
Traditional Nameethyl 2-methyl-3-sulfanylbutanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(C)C(C)S
InChI Identifier
InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3
InChI KeyYWBKQHMUWNMQOP-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Alkylthiol
  • 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
DispositionNot Available
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
logP2.24ALOGPS
logP1.81ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.63 m³·mol⁻¹ChemAxon
Polarizability17.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.30232859911
AllCCS[M+H-H2O]+132.49832859911
AllCCS[M+Na]+140.86332859911
AllCCS[M+NH4]+139.84332859911
AllCCS[M-H]-137.70332859911
AllCCS[M+Na-2H]-140.25432859911
AllCCS[M+HCOO]-143.10832859911
DeepCCS[M+H]+137.50230932474
DeepCCS[M-H]-134.45330932474
DeepCCS[M-2H]-171.20930932474
DeepCCS[M+Na]+146.55830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C1292.7Semi standard non polar33892256
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C1313.3Standard non polar33892256
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C1453.6Standard polar33892256
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TBDMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C(C)(C)C1519.8Semi standard non polar33892256
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TBDMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C(C)(C)C1543.5Standard non polar33892256
(+/-)-Ethyl 3-mercapto-2-methylbutanoate,1TBDMS,isomer #1CCOC(=O)C(C)C(C)S[Si](C)(C)C(C)(C)C1603.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 10V, Positive-QTOFsplash10-03di-1900000000-2031a7d2a93c8796b9e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 20V, Positive-QTOFsplash10-02t9-3900000000-a472a0d837b4a450bb3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 40V, Positive-QTOFsplash10-0pc0-9300000000-33afea026ebd01441ef12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 10V, Negative-QTOFsplash10-03fr-1900000000-3971fbdacb5d484020e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 20V, Negative-QTOFsplash10-03fr-6900000000-834b7d64c31ac50164ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 40V, Negative-QTOFsplash10-001j-9300000000-75140905d705e84743262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 10V, Positive-QTOFsplash10-000i-9300000000-754ca668d4a3a48da9b62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 20V, Positive-QTOFsplash10-001i-9200000000-1e2b20d6f6de73eb1b6e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 40V, Positive-QTOFsplash10-0bt9-9000000000-41d4f11c410c768909c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 10V, Negative-QTOFsplash10-0faj-6900000000-f545c4fa15a5dd6aaa4c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 20V, Negative-QTOFsplash10-001i-9300000000-f4405a5ad130b16f3cc42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-Ethyl 3-mercapto-2-methylbutanoate 40V, Negative-QTOFsplash10-053r-9000000000-ea99d7d3372e18ab7ed02021-10-21Wishart LabView Spectrum
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 IDFDB009397
KNApSAcK IDNot Available
Chemspider ID19436187
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