Hmdb loader

Showing metabocard for S-Ethyl-L-cysteine (HMDB0257396)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:20:05 UTC
Update Date2021-10-01 23:07:11 UTC
HMDB IDHMDB0257396
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Ethyl-L-cysteine
DescriptionS-Ethyl-L-cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on S-Ethyl-L-cysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-ethyl-l-cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Ethyl-L-cysteine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257396 (S-Ethyl-L-cysteine)


  Mrv1652309112120202D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257396 (S-Ethyl-L-cysteine)

HMDB0257397
     RDKit          3D
S-Ethylcysteine zwitterion
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0727    0.3432   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -0.9720   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.8430   -0.9473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.0645    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.0813   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.3095   -0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.8743    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3469    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    2.2175    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.1481   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.5075   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    0.4541    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.5954   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.5705    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.4678    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.0832    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.4747   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.8324   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.7408    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.7360   -0.1781 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0257396 (S-Ethyl-L-cysteine)


  Mrv1652309112120202D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257396

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

> <INCHI_KEY>
ULXKXLZEOGLCRJ-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.21

> <EXACT_MASS>
149.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.670487945729876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(ethylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.151392545843809

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.538969068089445

> <JCHEM_PKA_STRONGEST_BASIC>
9.142569997440209

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.6724

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(ethylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257396 (S-Ethyl-L-cysteine)

HMDB0257397
     RDKit          3D
S-Ethylcysteine zwitterion
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.0727    0.3432   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703   -0.9720   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.8430   -0.9473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.0645    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    0.0813   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -1.3095   -0.7936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.8743    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    0.3469    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    2.2175    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    1.1481   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608    0.5075   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    0.4541    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -1.5954   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -1.5705    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -0.4678    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.0832    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    0.4747   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -1.8324   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.7408    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.7360   -0.1781 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0257396 (S-Ethyl-L-cysteine)

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       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0257396 (S-Ethyl-L-cysteine)

COMPND    HMDB0257396
HETATM    1  C1  UNL     1       3.035  -0.438  -0.362  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.833  -0.688  -1.253  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.775   0.751  -1.411  1.00  0.00           S  
HETATM    4  C3  UNL     1      -0.029   1.206   0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.036   0.172   0.603  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.587   0.696   1.855  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.151   0.006  -0.338  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.945  -0.449  -1.482  1.00  0.00           O  
HETATM    9  O2  UNL     1      -3.446   0.343   0.006  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.448  -1.439  -0.106  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.749   0.040   0.593  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.833   0.111  -0.892  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.267  -1.533  -0.809  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.225  -0.961  -2.253  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.677   1.342   0.978  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.543   2.173  -0.001  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.559  -0.794   0.776  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.810  -0.138   2.444  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.483   1.209   1.643  1.00  0.00           H  
HETATM   20  H11 UNL     1      -4.255  -0.228  -0.117  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5   15   16
CONECT    5    6    7   17
CONECT    6   18   19
CONECT    7    8    8    9
CONECT    9   20
END
Download

SMILES for HMDB0257396 (S-Ethyl-L-cysteine)

CCSCC(N)C(O)=O
Download

INCHI for HMDB0257396 (S-Ethyl-L-cysteine)

InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-(ethylsulfanyl)propanoateHMDB
2-Amino-3-(ethylsulphanyl)propanoateHMDB
2-Amino-3-(ethylsulphanyl)propanoic acidHMDB
Chemical FormulaC5H11NO2S
Average Molecular Weight149.21
Monoisotopic Molecular Weight149.051049772
IUPAC Name2-amino-3-(ethylsulfanyl)propanoic acid
Traditional Name2-amino-3-(ethylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCSCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI KeyULXKXLZEOGLCRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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
PropertyValueSource
logP-1.8ALOGPS
logP-2.2ChemAxon
logS-0.69ALOGPS
pKa (Strongest Acidic)2.54ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.67 m³·mol⁻¹ChemAxon
Polarizability15.67 ųChemAxon
Number of Rings0ChemAxon
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]+133.29730932474
DeepCCS[M-H]-130.53330932474
DeepCCS[M-2H]-166.92830932474
DeepCCS[M+Na]+141.68130932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+129.432859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.43 minutes32390414
Predicted by Siyang on May 30, 202210.0056 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.14 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Ethyl-L-cysteine,1TMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C1372.1Semi standard non polar33892256
S-Ethyl-L-cysteine,1TMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C1357.5Standard non polar33892256
S-Ethyl-L-cysteine,1TMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C2149.7Standard polar33892256
S-Ethyl-L-cysteine,1TMS,isomer #2CCSCC(N[Si](C)(C)C)C(=O)O1450.0Semi standard non polar33892256
S-Ethyl-L-cysteine,1TMS,isomer #2CCSCC(N[Si](C)(C)C)C(=O)O1370.2Standard non polar33892256
S-Ethyl-L-cysteine,1TMS,isomer #2CCSCC(N[Si](C)(C)C)C(=O)O2112.7Standard polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #1CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1475.8Semi standard non polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #1CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1461.4Standard non polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #1CCSCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1737.2Standard polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1610.5Semi standard non polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1566.7Standard non polar33892256
S-Ethyl-L-cysteine,2TMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1904.4Standard polar33892256
S-Ethyl-L-cysteine,3TMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1640.7Semi standard non polar33892256
S-Ethyl-L-cysteine,3TMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1618.9Standard non polar33892256
S-Ethyl-L-cysteine,3TMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1676.9Standard polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C1607.1Semi standard non polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C1586.2Standard non polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #1CCSCC(N)C(=O)O[Si](C)(C)C(C)(C)C2278.6Standard polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #2CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O1681.3Semi standard non polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #2CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O1608.0Standard non polar33892256
S-Ethyl-L-cysteine,1TBDMS,isomer #2CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O2209.6Standard polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #1CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1939.9Semi standard non polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #1CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1901.2Standard non polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #1CCSCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1986.7Standard polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2047.9Semi standard non polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2010.2Standard non polar33892256
S-Ethyl-L-cysteine,2TBDMS,isomer #2CCSCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2079.5Standard polar33892256
S-Ethyl-L-cysteine,3TBDMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2308.9Semi standard non polar33892256
S-Ethyl-L-cysteine,3TBDMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2255.4Standard non polar33892256
S-Ethyl-L-cysteine,3TBDMS,isomer #1CCSCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2062.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-9100000000-6c939f95deb4c0e8d6a02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl-L-cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl-L-cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28754
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30993
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 ]

Enzymes

Enzyme Details
1. Cysteine-S-conjugate beta-lyase
General function:
Not Available
Specific function:
Catalyzes the cleavage of the cysteine-S bond in various cysteine-S-conjugates (PubMed:17191898, PubMed:18515361). Cleaves L-cystathionine, as well as S-substituted cysteine conjugates S-benzyl-L-cysteine and S-ethyl-L-cysteine (PubMed:17191898). Releases four human body odoriferous sulfanylalkanols: 3-methyl-3-sulfanylhexan-1-ol (3M3SH), 3-sulfanylhexan-1-ol, 2-methyl-3-sulfanylbutan-1-ol and 3-sulfanylpentan-1-ol; the release is obtained after the sequential hydrolysis of the Cys-Gly bond of the odorless Cys-Gly-S-conjugate precursors by the dipeptidase TpdA, then the cleavage of the resulting Cys-S-conjugates by MetC (PubMed:17191898, PubMed:18515361).
Gene Name:
METC
Uniprot ID:
Q64HC5
Molecular weight:
41719.01