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Showing metabocard for (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid (HMDB0242354)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-30 02:49:30 UTC
Update Date2021-09-26 22:48:56 UTC
HMDB IDHMDB0242354
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid
Description(1R)-1-Amino-3-sulfanylpropane-1-sulfinic 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-3-sulfanylpropane-1-sulfinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-1-amino-3-sulfanylpropane-1-sulfinic 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-3-sulfanylpropane-1-sulfinic 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 HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)


  Mrv1652308302104592D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

HMDB0242354
     RDKit          3D
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.2517    1.4209    0.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.2817    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -0.9655    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.8514   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.6113    0.4552 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.2502    0.5320 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.8472    1.4653   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -1.1261   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    1.5356    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    2.2960    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.3693   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.8971    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.9789    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -0.7131   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -1.7767   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.0260   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.9474   -0.4120 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)


  Mrv1652308302104592D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242354

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO2S2/c4-3(1-2-7)8(5)6/h3,7H,1-2,4H2,(H,5,6)

> <INCHI_KEY>
JOXUBWKEJVADRL-UHFFFAOYSA-N

> <FORMULA>
C3H9NO2S2

> <MOLECULAR_WEIGHT>
155.23

> <EXACT_MASS>
155.007470882

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.026824474787517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-3-sulfanylpropane-1-sulfinic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.6203195018159189

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.220514979826111

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.07076100066053215

> <JCHEM_PKA_STRONGEST_BASIC>
8.973658942820903

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
35.0135

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-3-sulfanylpropane-1-sulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

HMDB0242354
     RDKit          3D
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.2517    1.4209    0.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    0.2817    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943   -0.9655    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -0.8514   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.6113    0.4552 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    0.2502    0.5320 S   0  0  0  0  0  4  0  0  0  0  0  0
    2.8472    1.4653   -0.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076   -1.1261   -0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    1.5356    1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    2.2960    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.3693   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -1.8971    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.9789    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -0.7131   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -1.7767   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.0260   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.9474   -0.4120 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic 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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -0.357   1.334   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       4.977   1.334   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

COMPND    HMDB0242354
HETATM    1  N1  UNL     1      -0.252   1.421   0.566  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.450   0.282   0.034  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.294  -0.965   0.401  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.688  -0.851  -0.211  1.00  0.00           C  
HETATM    5  S1  UNL     1      -2.527   0.611   0.455  1.00  0.00           S  
HETATM    6  S2  UNL     1       2.166   0.250   0.532  1.00  0.00           S  
HETATM    7  O1  UNL     1       2.847   1.465  -0.093  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.908  -1.126  -0.142  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.143   1.536   1.589  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.035   2.296   0.040  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.406   0.369  -1.084  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.192  -1.897   0.110  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.451  -0.979   1.508  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.633  -0.713  -1.312  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.280  -1.777  -0.051  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.573   1.026  -0.404  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.837  -0.947  -0.412  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    6   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5   16
CONECT    6    7    7    8
CONECT    8   17
END
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SMILES for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

NC(CCS)S(O)=O
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INCHI for HMDB0242354 ((1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid)

InChI=1S/C3H9NO2S2/c4-3(1-2-7)8(5)6/h3,7H,1-2,4H2,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1R)-1-Amino-3-sulfanylpropane-1-sulfinateGenerator
(1R)-1-Amino-3-sulphanylpropane-1-sulphinateGenerator
(1R)-1-Amino-3-sulphanylpropane-1-sulphinic acidGenerator
Chemical FormulaC3H9NO2S2
Average Molecular Weight155.23
Monoisotopic Molecular Weight155.007470882
IUPAC Name1-amino-3-sulfanylpropane-1-sulfinic acid
Traditional Name1-amino-3-sulfanylpropane-1-sulfinic acid
CAS Registry NumberNot Available
SMILES
NC(CCS)S(O)=O
InChI Identifier
InChI=1S/C3H9NO2S2/c4-3(1-2-7)8(5)6/h3,7H,1-2,4H2,(H,5,6)
InChI KeyJOXUBWKEJVADRL-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
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.27ALOGPS
logP-1.6ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)0.071ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.01 m³·mol⁻¹ChemAxon
Polarizability15.03 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]+136.29130932474
DeepCCS[M-H]-133.5330932474
DeepCCS[M-2H]-169.95930932474
DeepCCS[M+Na]+144.76130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acidNC(CCS)S(O)=O2341.5Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acidNC(CCS)S(O)=O1311.8Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acidNC(CCS)S(O)=O1543.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS1523.5Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS1588.4Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS2341.8Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #2C[Si](C)(C)SCCC(N)S(=O)O1656.1Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #2C[Si](C)(C)SCCC(N)S(=O)O1671.2Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #2C[Si](C)(C)SCCC(N)S(=O)O2854.5Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CCS)S(=O)O1607.7Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CCS)S(=O)O1571.9Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TMS,isomer #3C[Si](C)(C)NC(CCS)S(=O)O2210.6Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C1684.3Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C1886.6Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #1C[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C2360.5Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C1641.7Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C1746.4Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C1874.8Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O1773.2Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O1938.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O2248.4Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C1755.9Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C1741.9Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C2078.0Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O[Si](C)(C)C1784.6Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O[Si](C)(C)C2022.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CCS[Si](C)(C)C)S(=O)O[Si](C)(C)C1890.9Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C)[Si](C)(C)C1754.4Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C)[Si](C)(C)C1883.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #2C[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C)[Si](C)(C)C1877.5Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #3C[Si](C)(C)SCCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O1930.2Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #3C[Si](C)(C)SCCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O2012.1Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TMS,isomer #3C[Si](C)(C)SCCC(N([Si](C)(C)C)[Si](C)(C)C)S(=O)O2064.2Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1918.8Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2087.1Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TMS,isomer #1C[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1838.3Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS1768.4Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS1852.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS2436.5Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCC(N)S(=O)O1901.9Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCC(N)S(=O)O1985.8Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)SCCC(N)S(=O)O2934.3Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O1860.7Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O1863.0Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O2314.4Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C(C)(C)C2194.4Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C(C)(C)C2471.0Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(N)CCS[Si](C)(C)C(C)(C)C2410.3Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C(C)(C)C2097.1Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C(C)(C)C2286.8Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCS)S(=O)O[Si](C)(C)C(C)(C)C2108.0Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O2266.1Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O2521.5Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O2344.0Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C(C)(C)C2193.3Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C(C)(C)C2219.2Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CCS)S(=O)O)[Si](C)(C)C(C)(C)C2198.8Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2453.5Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2808.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCS[Si](C)(C)C(C)(C)C)S(=O)O[Si](C)(C)C(C)(C)C2245.4Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2408.6Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2598.7Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)C(CCS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2176.0Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2612.7Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2745.3Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)SCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S(=O)O2336.4Standard polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2799.4Semi standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3012.6Standard non polar33892256
(1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)C(CCS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c2ec592eaf4835ee908a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 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 - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 10V, Positive-QTOFsplash10-0a4l-5900000000-824b5586db1dd7619bf22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 20V, Positive-QTOFsplash10-052f-9200000000-71d9caa48c5e05468d642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-a4f000d17c162af66bac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 10V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 20V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R)-1-Amino-3-sulfanylpropane-1-sulfinic acid 40V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID10654596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21903950
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 ]