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Showing metabocard for (1R)-1-Amino-2-sulfanylethanesulfinic acid (HMDB0242353)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-30 02:45:18 UTC
Update Date2021-09-26 22:48:56 UTC
HMDB IDHMDB0242353
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R)-1-Amino-2-sulfanylethanesulfinic acid
Description(1R)-1-Amino-2-sulfanylethanesulfinic acid belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H). Based on a literature review a significant number of articles have been published on (1R)-1-Amino-2-sulfanylethanesulfinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-1-amino-2-sulfanylethanesulfinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-1-Amino-2-sulfanylethanesulfinic acid 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 HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)


  Mrv1652308302104552D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

HMDB0242353
     RDKit          3D
(1R)-1-Amino-2-sulfanylethanesulfinic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.1378    0.2320    1.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    0.4409    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.8198   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.2219    0.0797 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.8679   -0.7013 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.9053    2.1202   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.3834   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.0762    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.3192    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    1.2510   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.7652   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.6918   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -0.0589   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.7280   -1.3383 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)


  Mrv1652308302104552D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242353

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO2S2/c3-2(1-6)7(4)5/h2,6H,1,3H2,(H,4,5)

> <INCHI_KEY>
QDYOZKNUWCMVJZ-UHFFFAOYSA-N

> <FORMULA>
C2H7NO2S2

> <MOLECULAR_WEIGHT>
141.2

> <EXACT_MASS>
140.991820817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.960118300063893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-2-sulfanylethane-1-sulfinic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-2.206632807035659

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.105421970223832

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.0864284444674066

> <JCHEM_PKA_STRONGEST_BASIC>
8.71439968086961

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
30.8261

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-2-sulfanylethanesulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

HMDB0242353
     RDKit          3D
(1R)-1-Amino-2-sulfanylethanesulfinic acid
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.1378    0.2320    1.4658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    0.4409    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.8198   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.2219    0.0797 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    0.8679   -0.7013 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.9053    2.1202   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.3834   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    1.0762    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.3192    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    1.2510   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.7652   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -1.6918   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466   -0.0589   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7536   -0.7280   -1.3383 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+0
HETATM    4  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

COMPND    HMDB0242353
HETATM    1  N1  UNL     1      -0.138   0.232   1.466  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.262   0.441   0.041  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.820  -0.820  -0.599  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.450  -1.222   0.080  1.00  0.00           S  
HETATM    5  S2  UNL     1       1.334   0.868  -0.701  1.00  0.00           S  
HETATM    6  O1  UNL     1       1.905   2.120  -0.053  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.457  -0.383  -0.445  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.288   1.076   2.034  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.700  -0.319   1.683  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.982   1.251  -0.139  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.810  -0.765  -1.696  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.154  -1.692  -0.331  1.00  0.00           H  
HETATM   13  H6  UNL     1      -3.247  -0.059  -0.002  1.00  0.00           H  
HETATM   14  H7  UNL     1       2.754  -0.728  -1.338  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    5   10
CONECT    3    4   11   12
CONECT    4   13
CONECT    5    6    6    7
CONECT    7   14
END
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SMILES for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

NC(CS)S(O)=O
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INCHI for HMDB0242353 ((1R)-1-Amino-2-sulfanylethanesulfinic acid)

InChI=1S/C2H7NO2S2/c3-2(1-6)7(4)5/h2,6H,1,3H2,(H,4,5)
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Synonyms
ValueSource
(1R)-1-Amino-2-sulfanylethanesulfinateGenerator
(1R)-1-Amino-2-sulphanylethanesulphinateGenerator
(1R)-1-Amino-2-sulphanylethanesulphinic acidGenerator
Chemical FormulaC2H7NO2S2
Average Molecular Weight141.2
Monoisotopic Molecular Weight140.991820817
IUPAC Name1-amino-2-sulfanylethane-1-sulfinic acid
Traditional Name1-amino-2-sulfanylethanesulfinic acid
CAS Registry NumberNot Available
SMILES
NC(CS)S(O)=O
InChI Identifier
InChI=1S/C2H7NO2S2/c3-2(1-6)7(4)5/h2,6H,1,3H2,(H,4,5)
InChI KeyQDYOZKNUWCMVJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfinic acids. Sulfinic acids are compounds containing a sulfinic acid functional group, with the general structure RS(=O)OH (R = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfinic acids and derivatives
Sub ClassSulfinic acids
Direct ParentSulfinic acids
Alternative Parents
Substituents
  • Sulfinic acid
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • 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-0.47ALOGPS
logP-2.2ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)0.086ChemAxon
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.83 m³·mol⁻¹ChemAxon
Polarizability12.96 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]+136.55230932474
DeepCCS[M-H]-133.78930932474
DeepCCS[M-2H]-170.17230932474
DeepCCS[M+Na]+144.8630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4847 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid832.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid364.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid57.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid291.6 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 Acid246.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)868.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid618.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid731.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid213.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid279.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate626.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water366.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1R)-1-Amino-2-sulfanylethanesulfinic acidNC(CS)S(O)=O2263.5Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acidNC(CS)S(O)=O1199.2Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acidNC(CS)S(O)=O1544.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS1423.8Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS1463.2Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS2346.1Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #2C[Si](C)(C)SCC(N)S(=O)O1552.3Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #2C[Si](C)(C)SCC(N)S(=O)O1516.3Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #2C[Si](C)(C)SCC(N)S(=O)O2662.0Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CS)S(=O)O1544.3Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CS)S(=O)O1472.5Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CS)S(=O)O2101.5Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C1573.8Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C1726.6Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C2159.9Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C1590.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C1655.1Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C1746.7Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O1673.0Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O1770.1Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O2088.1Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C1715.1Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C1713.5Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C1936.1Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O[Si](C)(C)C1678.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O[Si](C)(C)C1836.1Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS[Si](C)(C)C)S(=O)O[Si](C)(C)C1762.8Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1722.3Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1839.9Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C1754.4Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #3C[Si](C)(C)SCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O1804.5Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #3C[Si](C)(C)SCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O1844.7Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TMS,isomer #3C[Si](C)(C)SCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O1914.2Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1805.7Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1922.8Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1720.8Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS1681.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS1760.1Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS2482.2Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(N)S(=O)O1797.9Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(N)S(=O)O1825.8Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCC(N)S(=O)O2780.2Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS)S(=O)O1783.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS)S(=O)O1755.3Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS)S(=O)O2222.8Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C(C)(C)C2083.0Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C(C)(C)C2314.4Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CS[Si](C)(C)C(C)(C)C2253.4Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C(C)(C)C2030.7Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C(C)(C)C2226.1Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS)S(=O)O[Si](C)(C)C(C)(C)C2003.2Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O2173.5Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O2337.8Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O2215.4Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C(C)(C)C2147.8Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C(C)(C)C2195.6Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS)S(=O)O)[Si](C)(C)C(C)(C)C2065.3Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2350.5Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2611.3Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2145.8Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2343.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2589.9Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2072.0Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2491.6Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2576.9Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2223.0Standard polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2678.5Semi standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.4Standard non polar33892256
(1R)-1-Amino-2-sulfanylethanesulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2199.3Standard polar33892256
Spectra
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 ID10654588
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17841242
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 ]