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Showing metabocard for (S)-2-Amino-4-methylsulfanyl-butane-1-thiol (HMDB0249989)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:57:23 UTC
Update Date2021-09-26 23:01:10 UTC
HMDB IDHMDB0249989
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-2-Amino-4-methylsulfanyl-butane-1-thiol
Description(S)-2-Amino-4-methylsulfanyl-butane-1-thiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on (S)-2-Amino-4-methylsulfanyl-butane-1-thiol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-2-amino-4-methylsulfanyl-butane-1-thiol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 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 HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)


  Mrv1652309112108572D          

  8  7  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   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 S   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  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

HMDB0249989
     RDKit          3D
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4259    0.5138    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.2525   -0.4963 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.8270   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.2728   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.4408   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -1.3368    0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.5021   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.6414    1.0198 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    1.5300    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.0624    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.5887    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.3543   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.5550    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.0308   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.7839    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.0658   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.3880    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -2.3140    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.1151   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.0322   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    2.8160    0.6057 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  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)


  Mrv1652309112108572D          

  8  7  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 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   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 S   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  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249989

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)CS

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3

> <INCHI_KEY>
NSPBTQHSHXESOT-UHFFFAOYSA-N

> <FORMULA>
C5H13NS2

> <MOLECULAR_WEIGHT>
151.29

> <EXACT_MASS>
151.048941771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.703820680086096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(methylsulfanyl)butane-1-thiol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.6672539576984062

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51295410032836

> <JCHEM_PKA_STRONGEST_BASIC>
10.552997545414069

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.9012

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(methylsulfanyl)butane-1-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

HMDB0249989
     RDKit          3D
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.4259    0.5138    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -0.2525   -0.4963 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.8270   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.2728   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.4408   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -1.3368    0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.5021   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    1.6414    1.0198 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    1.5300    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086   -0.0624    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.5887    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.3543   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -1.5550    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    1.0308   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.7839    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -1.0658   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.3880    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -2.3140    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.1151   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.0322   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    2.8160    0.6057 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  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

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  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+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  S   UNK     0      11.288   3.437   0.000  0.00  0.00           S+0
HETATM    8  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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

COMPND    HMDB0249989
HETATM    1  C1  UNL     1       3.426   0.514   0.986  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.832  -0.253  -0.496  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.149  -0.827  -0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.117   0.273  -0.358  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.225  -0.441  -0.345  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.305  -1.337   0.780  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.384   0.502  -0.385  1.00  0.00           C  
HETATM    8  S2  UNL     1      -2.418   1.641   1.020  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.845   1.530   0.724  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.309  -0.062   1.354  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.707   0.589   1.815  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.942  -1.354  -1.414  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.915  -1.555   0.345  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.176   1.031  -1.140  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.265   0.784   0.629  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.282  -1.066  -1.272  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.313  -1.388   1.127  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.007  -2.314   0.548  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.310  -0.115  -0.322  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.408   1.032  -1.366  1.00  0.00           H  
HETATM   21  H13 UNL     1      -3.031   2.816   0.606  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    7   16
CONECT    6   17   18
CONECT    7    8   19   20
CONECT    8   21
END
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SMILES for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

CSCCC(N)CS
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INCHI for HMDB0249989 ((S)-2-Amino-4-methylsulfanyl-butane-1-thiol)

InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(S)-2-Amino-4-methylsulphanyl-butane-1-thiolGenerator
Chemical FormulaC5H13NS2
Average Molecular Weight151.29
Monoisotopic Molecular Weight151.048941771
IUPAC Name2-amino-4-(methylsulfanyl)butane-1-thiol
Traditional Name2-amino-4-(methylsulfanyl)butane-1-thiol
CAS Registry NumberNot Available
SMILES
CSCCC(N)CS
InChI Identifier
InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3
InChI KeyNSPBTQHSHXESOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • 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
logP1.02ALOGPS
logP0.67ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.9 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.99730932474
DeepCCS[M-H]-134.94530932474
DeepCCS[M-2H]-170.50830932474
DeepCCS[M+Na]+144.85130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.4831 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1457.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid216.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid86.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid422.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)332.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid817.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid171.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid901.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid250.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate414.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA363.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water88.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-2-Amino-4-methylsulfanyl-butane-1-thiolCSCCC(N)CS2109.1Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiolCSCCC(N)CS1194.1Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiolCSCCC(N)CS1380.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #1CSCCC(N)CS[Si](C)(C)C1485.7Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #1CSCCC(N)CS[Si](C)(C)C1507.3Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #1CSCCC(N)CS[Si](C)(C)C2226.0Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #2CSCCC(CS)N[Si](C)(C)C1492.8Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #2CSCCC(CS)N[Si](C)(C)C1385.8Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TMS,isomer #2CSCCC(CS)N[Si](C)(C)C1901.9Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #1CSCCC(CS[Si](C)(C)C)N[Si](C)(C)C1647.6Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #1CSCCC(CS[Si](C)(C)C)N[Si](C)(C)C1645.7Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #1CSCCC(CS[Si](C)(C)C)N[Si](C)(C)C1811.3Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #2CSCCC(CS)N([Si](C)(C)C)[Si](C)(C)C1679.1Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #2CSCCC(CS)N([Si](C)(C)C)[Si](C)(C)C1646.9Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TMS,isomer #2CSCCC(CS)N([Si](C)(C)C)[Si](C)(C)C1892.2Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TMS,isomer #1CSCCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1806.4Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TMS,isomer #1CSCCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1835.6Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TMS,isomer #1CSCCC(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1781.6Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #1CSCCC(N)CS[Si](C)(C)C(C)(C)C1738.3Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #1CSCCC(N)CS[Si](C)(C)C(C)(C)C1763.9Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #1CSCCC(N)CS[Si](C)(C)C(C)(C)C2342.4Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #2CSCCC(CS)N[Si](C)(C)C(C)(C)C1709.6Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #2CSCCC(CS)N[Si](C)(C)C(C)(C)C1632.5Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,1TBDMS,isomer #2CSCCC(CS)N[Si](C)(C)C(C)(C)C2051.0Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2110.9Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2083.5Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2021.3Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #2CSCCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2103.1Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #2CSCCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2052.6Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,2TBDMS,isomer #2CSCCC(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2077.6Standard polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2499.8Semi standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2462.1Standard non polar33892256
(S)-2-Amino-4-methylsulfanyl-butane-1-thiol,3TBDMS,isomer #1CSCCC(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2121.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9200000000-2f87d56b14aa81004bf62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 10V, Positive-QTOFsplash10-0uxr-1900000000-466add4eff9fc7c520db2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 20V, Positive-QTOFsplash10-07mi-9300000000-5a0269180dc33d4439d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 40V, Positive-QTOFsplash10-03di-9000000000-83f6fb42ea25f9b79b4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 10V, Negative-QTOFsplash10-0udi-1900000000-569a9e9b598d05f669d42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 20V, Negative-QTOFsplash10-0002-9000000000-fa1305616e3706869d102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Amino-4-methylsulfanyl-butane-1-thiol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-10-12Wishart 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 ID13771332
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19366756
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 ]