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Showing metabocard for Cysteine sulfinic acid (HMDB0250705)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:48:28 UTC
Update Date2021-09-26 23:02:19 UTC
HMDB IDHMDB0250705
Secondary Accession NumbersNone
Metabolite Identification
Common NameCysteine sulfinic acid
Description2-amino-3-sulfinopropanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-amino-3-sulfinopropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cysteine sulfinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cysteine 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 HMDB0250705 (Cysteine sulfinic acid)


  Mrv1533004171508402D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0250705 (Cysteine sulfinic acid)

HMDB0250705
     RDKit          3D
Cysteine sulfinic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.8523   -1.0229   -0.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.2010   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0639   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.1763    0.4501 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.9193    0.3899    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.8997   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    0.7564    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.7477    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.7255    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.8722   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -0.4980   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.3976   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.5846   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.8320    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.6967   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    2.6373    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0250705 (Cysteine sulfinic acid)


  Mrv1533004171508402D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250705

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
ADVPTQAUNPRNPO-UHFFFAOYSA-N

> <FORMULA>
C3H7NO4S

> <MOLECULAR_WEIGHT>
153.15

> <EXACT_MASS>
153.009578883

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.994380271131263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-sulfinopropanoic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.82971344535222

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.994188668600013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1165371093144163

> <JCHEM_PKA_STRONGEST_BASIC>
9.086747204482425

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
28.9921

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine sulfinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250705 (Cysteine sulfinic acid)

HMDB0250705
     RDKit          3D
Cysteine sulfinic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.8523   -1.0229   -0.6736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -0.2010   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0639   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.1763    0.4501 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.9193    0.3899    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.8997   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746    0.7564    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    0.7477    1.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.7255    1.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.8722   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -0.4980   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.3976   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.5846   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.8320    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.6967   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    2.6373    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0250705 (Cysteine sulfinic acid)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0250705 (Cysteine sulfinic acid)

COMPND    HMDB0250705
HETATM    1  N1  UNL     1      -1.852  -1.023  -0.674  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.725  -0.201  -0.309  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.458  -1.064  -0.013  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.922  -0.176   0.450  1.00  0.00           S  
HETATM    5  O1  UNL     1       1.919   0.390   1.846  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.481   0.900  -0.705  1.00  0.00           O  
HETATM    7  C3  UNL     1      -1.075   0.756   0.750  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.238   0.748   1.290  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.224   1.726   1.254  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.623  -1.872  -1.187  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.676  -0.498  -0.998  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.467   0.398  -1.229  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.707  -1.585  -0.986  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.259  -1.832   0.763  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.401   0.697  -1.028  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.267   2.637   0.775  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    7   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6   15
CONECT    7    8    8    9
CONECT    9   16
END
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SMILES for HMDB0250705 (Cysteine sulfinic acid)

NC(CS(O)=O)C(O)=O
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INCHI for HMDB0250705 (Cysteine sulfinic acid)

InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-3-sulfinopropanoateGenerator
2-Amino-3-sulphinopropanoateGenerator
2-Amino-3-sulphinopropanoic acidGenerator
Cysteine hydrogen sulfite esterMeSH
L-CysteinesulfinateMeSH
Alanine 3-sulfinic acidMeSH
Cysteine sulfinateMeSH
3-SulphinoalanineGenerator
Cysteine sulfinic acidMeSH
Chemical FormulaC3H7NO4S
Average Molecular Weight153.15
Monoisotopic Molecular Weight153.009578883
IUPAC Name2-amino-3-sulfinopropanoic acid
Traditional Namecysteine sulfinic acid
CAS Registry NumberNot Available
SMILES
NC(CS(O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)
InChI KeyADVPTQAUNPRNPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Sulfinic acid
  • Amino acid
  • Sulfinic acid derivative
  • Alkanesulfinic acid
  • Alkanesulfinic acid or derivatives
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • 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 Descriptors
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-2.1ALOGPS
logP-3.8ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)1.12ChemAxon
pKa (Strongest Basic)9.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.99 m³·mol⁻¹ChemAxon
Polarizability12.99 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]+126.11430932474
DeepCCS[M-H]-123.31130932474
DeepCCS[M-2H]-159.78630932474
DeepCCS[M+Na]+134.47830932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-126.032859911
AllCCS[M+Na-2H]-128.632859911
AllCCS[M+HCOO]-131.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cysteine sulfinic acidNC(CS(O)=O)C(O)=O2680.3Standard polar33892256
Cysteine sulfinic acidNC(CS(O)=O)C(O)=O1244.2Standard non polar33892256
Cysteine sulfinic acidNC(CS(O)=O)C(O)=O1804.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cysteine sulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C1541.7Semi standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C1757.8Standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C2238.9Standard polar33892256
Cysteine sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C1629.6Semi standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C1833.7Standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #2C[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C2145.3Standard polar33892256
Cysteine sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O1651.9Semi standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O1765.0Standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #3C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O2201.2Standard polar33892256
Cysteine sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C1775.2Semi standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C1914.8Standard non polar33892256
Cysteine sulfinic acid,2TMS,isomer #4C[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C2377.6Standard polar33892256
Cysteine sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1657.8Semi standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1901.8Standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #1C[Si](C)(C)NC(CS(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1829.2Standard polar33892256
Cysteine sulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C)[Si](C)(C)C1797.4Semi standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C)[Si](C)(C)C2023.0Standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C)[Si](C)(C)C2011.1Standard polar33892256
Cysteine sulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1799.6Semi standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1944.2Standard non polar33892256
Cysteine sulfinic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2005.9Standard polar33892256
Cysteine sulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1841.7Semi standard non polar33892256
Cysteine sulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2041.1Standard non polar33892256
Cysteine sulfinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1787.7Standard polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C(C)(C)C2022.2Semi standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C(C)(C)C2353.2Standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CS(=O)O[Si](C)(C)C(C)(C)C2316.5Standard polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2097.6Semi standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2441.8Standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CS(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2269.3Standard polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2118.9Semi standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2313.1Standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2289.3Standard polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2213.5Semi standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2397.4Standard non polar33892256
Cysteine sulfinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CS(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2380.5Standard polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2289.4Semi standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2664.2Standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CS(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2208.2Standard polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2455.6Semi standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.3Standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2301.9Standard polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.8Semi standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2658.4Standard non polar33892256
Cysteine sulfinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.4Standard polar33892256
Cysteine sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2671.6Semi standard non polar33892256
Cysteine sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3007.0Standard non polar33892256
Cysteine sulfinic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CS(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-96388105e1bfcc9b9f4f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine sulfinic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 10V, Negative-QTOFsplash10-000i-9000000000-83875d710aab43e3f3f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 20V, Negative-QTOFsplash10-0079-9000000000-c2ad19dca738263cedfb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 40V, Negative-QTOFsplash10-03di-9000000000-cee26bbe9424462d9e7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 10V, Positive-QTOFsplash10-0fki-9700000000-bb8ee92cf201290cc7b42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 20V, Positive-QTOFsplash10-00di-9300000000-bf5568611408ce1ebdf32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine sulfinic acid 40V, Positive-QTOFsplash10-0006-9000000000-8791ee00132bf4496ffb2021-10-12Wishart 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 ID107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109
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 sulfinic acid decarboxylase
General function:
Involved in carboxy-lyase activity
Specific function:
Not Available
Gene Name:
CSAD
Uniprot ID:
Q9Y600
Molecular weight:
55022.79
Enzyme Details
2. Glutamate decarboxylase-like protein 1
General function:
Involved in carboxy-lyase activity
Specific function:
Not Available
Gene Name:
GADL1
Uniprot ID:
Q6ZQY3
Molecular weight:
59245.9