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Showing metabocard for Cysteine-S-sulfate (HMDB0000731)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:07 UTC
HMDB IDHMDB0000731
Secondary Accession Numbers
  • HMDB00731
Metabolite Identification
Common NameCysteine-S-sulfate
DescriptionCysteine-S-sulfate (SSC) is produced by reaction of inorganic sulfite and cystine by a yet unknown pathway and is a very potent NMDA-receptor agonist. Electrophysiological studies have shown that SSC displays depolarizing properties similar to glutamate. Patients affected with either Molybdenum cofactor deficiency (MOCOD, an autosomal recessive disease that leads to a combined deficiency of the enzymes sulphite oxidase, an enzyme that catalyzes the conversion of sulfite to inorganic sulfate, xanthine dehydrogenase and aldehyde oxidase) or isolated sulphite oxidase deficiency (ISOD, an extremely rare autosomal recessive disorder with identical clinical manifestations to MOCOD) excrete elevated levels of SSC. This rare disorder is associated with brain damage (seizures, spastic quadriplegia, and cerebral atrophy), mental retardation, dislocated ocular lenses, blindness, and excretion in the urine of abnormally large amounts of SSC, sulfite, and thiosulfate but no inorganic sulfate (PMID: 17764028 , 15558695 ).
Structure
Data?1676999707
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000731 (Cysteine-S-sulfate)


  Mrv1652305271900072D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  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
    3.1895    1.8414    0.0000 S   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
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
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3D MOL for HMDB0000731 (Cysteine-S-sulfate)

HMDB0000731
     RDKit          3D
Cysteine-S-sulfate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6800    0.6283    1.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.1058   -0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3413    0.4161   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.2722    0.1034 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.0484   -0.6470 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1010    0.8449   -1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -1.3278   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.8284    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -1.3639   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -1.9520   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.1307    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.6051    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.6055    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.6199   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.5373   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.0334   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.7015    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -1.9280    1.9504 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  2  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  8 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0000731 (Cysteine-S-sulfate)


  Mrv1652305271900072D          

 11 10  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  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
    3.1895    1.8414    0.0000 S   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
    1.7605    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000731

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CSS(O)(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
NOKPBJYHPHHWAN-REOHCLBHSA-N

> <FORMULA>
C3H7NO5S2

> <MOLECULAR_WEIGHT>
201.221

> <EXACT_MASS>
200.976563719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.764815744272703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(sulfosulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.348351581435501

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.1699046078189745

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681862

> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858341

> <JCHEM_POLAR_SURFACE_AREA>
117.69

> <JCHEM_REFRACTIVITY>
38.642100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-sulphocysteine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0000731 (Cysteine-S-sulfate)

HMDB0000731
     RDKit          3D
Cysteine-S-sulfate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.6800    0.6283    1.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.1058   -0.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3413    0.4161   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -0.2722    0.1034 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    0.0484   -0.6470 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1010    0.8449   -1.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -1.3278   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.8284    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636   -1.3639   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -1.9520   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.1307    1.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.6051    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.6055    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.6199   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.5373   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.0334   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.7015    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -1.9280    1.9504 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  2  0
  5  7  2  0
  5  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  0
  3 16  1  0
  8 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0000731 (Cysteine-S-sulfate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.954   3.437   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       4.620   2.667   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       3.286   1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0000731 (Cysteine-S-sulfate)

COMPND    HMDB0000731
HETATM    1  N1  UNL     1      -1.680   0.628   1.306  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.677   0.106  -0.058  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.341   0.416  -0.716  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.985  -0.272   0.103  1.00  0.00           S  
HETATM    5  S2  UNL     1       2.840   0.048  -0.647  1.00  0.00           S  
HETATM    6  O1  UNL     1       3.101   0.845  -1.851  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.339  -1.328  -0.913  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.599   0.828   0.613  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.864  -1.364  -0.056  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.882  -1.952  -1.163  1.00  0.00           O  
HETATM   11  O5  UNL     1      -2.019  -2.131   1.085  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.073   1.605   1.276  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.687   0.605   1.632  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.481   0.620  -0.661  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.317   1.537  -0.850  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.444   0.033  -1.774  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.154   1.701   0.723  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.553  -1.928   1.950  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    9   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   17
CONECT    9   10   10   11
CONECT   11   18
END
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SMILES for HMDB0000731 (Cysteine-S-sulfate)

N[C@@H](CSS(O)(=O)=O)C(O)=O
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INCHI for HMDB0000731 (Cysteine-S-sulfate)

InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cysteine-S-sulfonateChEBI
Cysteinyl-S-sulfonateChEBI
Cysteinyl-S-sulfonic acidChEBI
L-Cysteine hydrogen sulfateChEBI
L-Cysteine S-sulfateChEBI
S-SulfocysteineChEBI
S-SulphO-L-cysteineChEBI
S-SulphocysteineChEBI
Cysteine-S-sulfonic acidGenerator
Cysteine-S-sulphonateGenerator
Cysteine-S-sulphonic acidGenerator
Cysteinyl-S-sulphonateGenerator
Cysteinyl-S-sulphonic acidGenerator
L-Cysteine hydrogen sulfuric acidGenerator
L-Cysteine hydrogen sulphateGenerator
L-Cysteine hydrogen sulphuric acidGenerator
L-Cysteine S-sulfuric acidGenerator
L-Cysteine S-sulphateGenerator
L-Cysteine S-sulphuric acidGenerator
S-SulfO-L-cysteineGenerator
Cysteine-S-sulfuric acidGenerator
Cysteine-S-sulphateGenerator
Cysteine-S-sulphuric acidGenerator
Alaninethiosulfuric acidHMDB
L-Cysteine hydrogen sulfate (ester)HMDB
L-Cysteine hydrogen sulphate (ester)HMDB
L-Cysteine-S-sulfonateHMDB
L-Cysteinesulfonic acidHMDB
S-Cysteinesulfonic acidHMDB
S-Sulphocysteine, monosodium saltHMDB
S-Sulphocysteine ion (1-)HMDB
Chemical FormulaC3H7NO5S2
Average Molecular Weight201.221
Monoisotopic Molecular Weight200.976563719
IUPAC Name(2R)-2-amino-3-(sulfosulfanyl)propanoic acid
Traditional NameS-sulphocysteine
CAS Registry Number1637-71-4
SMILES
N[C@@H](CSS(O)(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
InChI KeyNOKPBJYHPHHWAN-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as s-sulfo-l-cysteines. These are s-conjugated L-cysteine where the S-substituent is specified as a sulfo group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentS-sulfo-L-cysteines
Alternative Parents
Substituents
  • S-sulfo-l-cysteine
  • Alpha-amino acid
  • L-alpha-amino acid
  • S-alkyl thiosulfate
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • 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
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point170 - 171 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+MetCCS_train_pos144.22630932474
[M-H]-Not Available126.326http://allccs.zhulab.cn/database/detail?ID=AllCCS00000031
[M+H]+Not Available144.347http://allccs.zhulab.cn/database/detail?ID=AllCCS00000031
Predicted Molecular Properties
PropertyValueSource
Water Solubility53.8 g/LALOGPS
logP-2.3ALOGPS
logP-2.3ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.64 m³·mol⁻¹ChemAxon
Polarizability16.76 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
DarkChem[M+H]+143.63931661259
DarkChem[M-H]-137.12731661259
AllCCS[M+H]+138.76832859911
AllCCS[M-H]-136.08932859911
DeepCCS[M+H]+135.2630932474
DeepCCS[M-H]-131.73730932474
DeepCCS[M-2H]-169.21330932474
DeepCCS[M+Na]+144.75130932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-136.132859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-140.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cysteine-S-sulfateN[C@@H](CSS(O)(=O)=O)C(O)=O2875.0Standard polar33892256
Cysteine-S-sulfateN[C@@H](CSS(O)(=O)=O)C(O)=O1333.9Standard non polar33892256
Cysteine-S-sulfateN[C@@H](CSS(O)(=O)=O)C(O)=O2206.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cysteine-S-sulfate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O1855.5Semi standard non polar33892256
Cysteine-S-sulfate,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)SC[C@H](N)C(=O)O1935.0Semi standard non polar33892256
Cysteine-S-sulfate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O1881.4Semi standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C1909.3Semi standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C1944.3Standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C3183.5Standard polar33892256
Cysteine-S-sulfate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C1893.2Semi standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C1956.9Standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C3109.1Standard polar33892256
Cysteine-S-sulfate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O1983.3Semi standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O1908.6Standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #3C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O2969.0Standard polar33892256
Cysteine-S-sulfate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C2067.8Semi standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C2026.5Standard non polar33892256
Cysteine-S-sulfate,2TMS,isomer #4C[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C3288.2Standard polar33892256
Cysteine-S-sulfate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1995.5Semi standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2090.2Standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #1C[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2595.4Standard polar33892256
Cysteine-S-sulfate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2054.6Semi standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2183.2Standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C)[Si](C)(C)C2834.6Standard polar33892256
Cysteine-S-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2118.3Semi standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2157.5Standard non polar33892256
Cysteine-S-sulfate,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2720.6Standard polar33892256
Cysteine-S-sulfate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2121.0Semi standard non polar33892256
Cysteine-S-sulfate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2311.3Standard non polar33892256
Cysteine-S-sulfate,4TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2486.0Standard polar33892256
Cysteine-S-sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O2124.1Semi standard non polar33892256
Cysteine-S-sulfate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)SC[C@H](N)C(=O)O2192.7Semi standard non polar33892256
Cysteine-S-sulfate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O2150.9Semi standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C(C)(C)C2376.8Semi standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C(C)(C)C2503.7Standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CSS(=O)(=O)O[Si](C)(C)C(C)(C)C3170.6Standard polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2378.2Semi standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2489.9Standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3094.5Standard polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2467.9Semi standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2461.6Standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2973.1Standard polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2537.1Semi standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2519.8Standard non polar33892256
Cysteine-S-sulfate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CSS(=O)(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C3184.2Standard polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2660.6Semi standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2891.7Standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2805.4Standard polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2745.9Semi standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2940.8Standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2935.7Standard polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2782.6Semi standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2924.3Standard non polar33892256
Cysteine-S-sulfate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2860.2Standard polar33892256
Cysteine-S-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2995.8Semi standard non polar33892256
Cysteine-S-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3332.7Standard non polar33892256
Cysteine-S-sulfate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CSS(=O)(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2771.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-b41d65b938527c7851752017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-5900000000-174ddc933fb4262b6c4b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cysteine-S-sulfate GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00di-0930000000-3a10270996044266f5ff2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00di-9100000000-d25cccbc09519d08f6842012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00di-9000000000-285ddd2bd242fb3f4f942012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0udi-0090000000-67fc3cbd5242cf8812eb2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0080-6920000000-51297f61c1e507e4fc412012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-0089-9200000000-a3bb8e3eaa57447953e82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-001i-9100000000-7709278c846451c0d9812012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-001i-9000000000-b8d9d78e8a4cb67d1d552012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-000i-2920000000-0b87083b8f086069245d2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-00di-8910000000-8731b3ae0d4eda8996c32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-00di-9400000000-54f0f85b487cc83c6b802012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-0abc-9200000000-7c97c65eb8848afdecb22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0udi-9500000000-a96d24f9946bb7c1a1142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-00di-0900000000-0f68d3c88020aecea4932012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-0a6r-9800000000-6d5b706f037dc20970422012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive-QTOFsplash10-00dl-9000000000-41e2dd8cc34b88cf9a222012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive-QTOFsplash10-00di-4910000000-371af0521b2bd90215c32012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative-QTOFsplash10-008j-7900000000-71cc4905c12f99250ba22012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cysteine-S-sulfate LC-ESI-QQ , negative-QTOFsplash10-0udi-0090000000-67fc3cbd5242cf8812eb2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 10V, Positive-QTOFsplash10-0pc0-2920000000-f2d4cd6b66dfedcabbf42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 20V, Positive-QTOFsplash10-00di-5900000000-4cfcbb384ce848a0a42b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 40V, Positive-QTOFsplash10-0006-9300000000-139770596676116aa83a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 10V, Negative-QTOFsplash10-000t-4900000000-8b8f3384b567ae50c6012017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 20V, Negative-QTOFsplash10-0089-7900000000-b86202987a56dccfef992017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cysteine-S-sulfate 40V, Negative-QTOFsplash10-0089-9200000000-605200559d7d478c7e712017-07-26Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified3.2 +/- 0.1 umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified<10 umol/mmol creatinineInfant (0-1 year old)BothNormal
    • Clinical and Labo...
 details
UrineDetected and Quantified48.759 +/- 24.834 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.4 - 2.0 umol/mmol creatinineNot SpecifiedNot SpecifiedNormal details
UrineDetected and Quantified0 - 2.7 umol/mmol creatinineInfant (0-1 year old)Not SpecifiedNormal details
UrineDetected and Quantified6.94 (0.26-22.0) umol/mmol creatinineAdult (>18 years old)BothNormal
      Not Available
 details
UrineDetected and Quantified<10 umol/mmol creatinineInfant (0-1 year old)Both
Normal		 details
UrineDetected and Quantified1.7 +/- 0.9 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified14000000 uMChildren (1-13 years old)Female
Sulfite oxidase deficiency		 details
BloodDetected and Quantified25 (10 - 40) uMChildren (1-13 years old)Not Specified
Sulphite oxidase deficiency		 details
UrineDetected and Quantified323-580 umol/mmol creatinineInfant (0-1 year old)Both
Molybdenum cofactor deficiency		 details
UrineDetected and Quantified920-1020 umol/mmol creatinineInfant (0-1 year old)Both
Sulfite oxidase deficiency		 details
UrineDetected and Quantified150 umol/mmol creatinineInfant (0-1 year old)Male
Sulfite oxidase deficiency
    • Clinical and Labo...
 details
UrineDetected and Quantified50.147 +/- 35.478 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified171 umol/mmol creatinineNewborn (0-30 days old)Not Specified
Molybdenum cofactor deficiency		 details
UrineDetected and Quantified338 umol/mmol creatinineChildren (1-13 years old)Not Specified
Molybdenum cofactor deficiency		 details
UrineDetected and Quantified141000000 umol/mmol creatinineChildren (1-13 years old)Female
Sulfite oxidase deficiency		 details
UrineDetected and Quantified144-326 umol/mmol creatinineChildren (1-13 years old)Both
Sulfite oxidase deficiency		 details
Associated Disorders and Diseases
Disease References
Sulfite oxidase deficiency, ISOLATED
  1. Touati G, Rusthoven E, Depondt E, Dorche C, Duran M, Heron B, Rabier D, Russo M, Saudubray JM: Dietary therapy in two patients with a mild form of sulphite oxidase deficiency. Evidence for clinical and biological improvement. J Inherit Metab Dis. 2000 Feb;23(1):45-53. [PubMed:10682307 ]
  2. Rocha S, Ferreira AC, Dias AI, Vieira JP, Sequeira S: Sulfite oxidase deficiency--an unusual late and mild presentation. Brain Dev. 2014 Feb;36(2):176-9. doi: 10.1016/j.braindev.2013.01.013. Epub 2013 Feb 27. [PubMed:23452914 ]
  3. Rashed MS, Saadallah AA, Rahbeeni Z, Eyaid W, Seidahmed MZ, Al-Shahwan S, Salih MA, Osman ME, Al-Amoudi M, Al-Ahaidib L, Jacob M: Determination of urinary S-sulphocysteine, xanthine and hypoxanthine by liquid chromatography-electrospray tandem mass spectrometry. Biomed Chromatogr. 2005 Apr;19(3):223-30. [PubMed:15558695 ]
  4. Zaki MS, Selim L, El-Bassyouni HT, Issa MY, Mahmoud I, Ismail S, Girgis M, Sadek AA, Gleeson JG, Abdel Hamid MS: Molybdenum cofactor and isolated sulphite oxidase deficiencies: Clinical and molecular spectrum among Egyptian patients. Eur J Paediatr Neurol. 2016 Sep;20(5):714-22. doi: 10.1016/j.ejpn.2016.05.011. Epub 2016 May 30. [PubMed:27289259 ]
  5. Choong T. et al. (2010). Clinical and Laboratory Barriers to the Timely Diagnosis of Sulphite Oxidase Deficiency. Proceedings of Singapore Healthcare, 19(2), 94-100.. Proceedings of Singapore Healthcare.
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Molybdenum cofactor deficiency
  1. van Gennip AH, Abeling NG, Stroomer AE, Overmars H, Bakker HD: The detection of molybdenum cofactor deficiency: clinical symptomatology and urinary metabolite profile. J Inherit Metab Dis. 1994;17(1):142-5. [PubMed:8051926 ]
  2. Zaki MS, Selim L, El-Bassyouni HT, Issa MY, Mahmoud I, Ismail S, Girgis M, Sadek AA, Gleeson JG, Abdel Hamid MS: Molybdenum cofactor and isolated sulphite oxidase deficiencies: Clinical and molecular spectrum among Egyptian patients. Eur J Paediatr Neurol. 2016 Sep;20(5):714-22. doi: 10.1016/j.ejpn.2016.05.011. Epub 2016 May 30. [PubMed:27289259 ]
  3. G.Frauendienst-Egger, Friedrich K. Trefz (2017). MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de). METAGENE consortium.
Associated OMIM IDs
  • 272300 (Sulfite oxidase deficiency, ISOLATED)
  • 610247 (Eosinophilic esophagitis)
DrugBank IDDB04370
Phenol Explorer Compound IDNot Available
FooDB IDFDB022209
KNApSAcK IDNot Available
Chemspider ID102939
KEGG Compound IDC05824
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115015
PDB IDNot Available
ChEBI ID27891
Food Biomarker OntologyNot Available
VMH IDSLFCYS
MarkerDB IDMDB00000240
Good Scents IDNot Available
References
Synthesis ReferenceUbuka T; Kinuta M; Akagi R; Kiguchi S; Azumi M Reaction of S-(2-amino-2-carboxyethylsulfonyl)-L-cysteine with sulfite: synthesis of S-sulfo-L-cysteine and L-alanine 3-sulfinic acid and application to the determination of sulfite. Analytical biochemistry (1982), 126(2), 273-7.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Graf WD, Oleinik OE, Jack RM, Weiss AH, Johnson JL: Ahomocysteinemia in molybdenum cofactor deficiency. Neurology. 1998 Sep;51(3):860-2. [PubMed:9748040 ]
  2. Arnold GL, Greene CL, Stout JP, Goodman SI: Molybdenum cofactor deficiency. J Pediatr. 1993 Oct;123(4):595-8. [PubMed:8410516 ]
  3. Duran M, Aarsen G, Fokkens RH, Nibbering NM, Cats BP, de Bree PK, Wadman SK: 2-Mercaptoethanesulfonate-cysteine disulfide excretion following the administration of 2-mercaptoethanesulfonate--a pitfall in the diagnosis of sulfite oxidase deficiency. Clin Chim Acta. 1981 Mar 19;111(1):47-53. [PubMed:6784974 ]
  4. Beemer FA, Duran M, Wadman SK, Cats BP: Absence of hepatic molybdenum cofactor. An inborn error of metabolism associated with lens dislocation. Ophthalmic Paediatr Genet. 1985 Apr;5(3):191-5. [PubMed:3877898 ]
  5. Abbas AK, Xia W, Tranberg M, Wigstrom H, Weber SG, Sandberg M: S-sulfo-cysteine is an endogenous amino acid in neonatal rat brain but an unlikely mediator of cysteine neurotoxicity. Neurochem Res. 2008 Feb;33(2):301-7. Epub 2007 Sep 1. [PubMed:17764028 ]
  6. Rashed MS, Saadallah AA, Rahbeeni Z, Eyaid W, Seidahmed MZ, Al-Shahwan S, Salih MA, Osman ME, Al-Amoudi M, Al-Ahaidib L, Jacob M: Determination of urinary S-sulphocysteine, xanthine and hypoxanthine by liquid chromatography-electrospray tandem mass spectrometry. Biomed Chromatogr. 2005 Apr;19(3):223-30. [PubMed:15558695 ]