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Showing metabocard for 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid (HMDB0243897)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:06:52 UTC
Update Date2021-09-26 22:51:15 UTC
HMDB IDHMDB0243897
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
Description1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid, also known as N-hydroxysulfosuccinimide, belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring. Based on a literature review very few articles have been published on 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic 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 HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)


  Mrv1652309102123072D          

 12 12  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.3378    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
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3D MOL for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

HMDB0243897
     RDKit          3D
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6167   -2.2255    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.2690    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.2308    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.1391   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.8622   -0.6800 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4955    2.0686   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.0829   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.4835    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.7380   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.9220   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -0.0506    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.3313    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.0608    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.2312   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -0.5487   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.7671    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.5001   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 12 17  1  0
M  END
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3D SDF for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)


  Mrv1652309102123072D          

 12 12  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -0.3378    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243897

> <DATABASE_NAME>
hmdb

> <SMILES>
ON1C(=O)CC(C1=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO6S/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H,9,10,11)

> <INCHI_KEY>
GVJXGCIPWAVXJP-UHFFFAOYSA-N

> <FORMULA>
C4H5NO6S

> <MOLECULAR_WEIGHT>
195.15

> <EXACT_MASS>
194.983758059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.680331368556484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.6970405963333333

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.161349307299489

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6474011261614647

> <JCHEM_PKA_STRONGEST_BASIC>
-6.238603745232365

> <JCHEM_POLAR_SURFACE_AREA>
111.98

> <JCHEM_REFRACTIVITY>
34.025800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

HMDB0243897
     RDKit          3D
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.6167   -2.2255    1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.2690    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.2308    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -0.1391   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.8622   -0.6800 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4955    2.0686   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    0.0829   -1.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    1.4835    0.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.7380   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.9220   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -0.0506    0.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.3313    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -1.0608    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.2312   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -0.5487   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    0.7671    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.5001   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  8 16  1  0
 12 17  1  0
M  END
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PDB for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       3.640  -2.782   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.489  -2.441   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.981  -0.631   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    2   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

COMPND    HMDB0243897
HETATM    1  O1  UNL     1       1.617  -2.226   1.396  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.091  -1.269   0.774  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.321  -1.231   0.304  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.325  -0.139  -0.704  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.774   0.862  -0.680  1.00  0.00           S  
HETATM    6  O2  UNL     1      -1.496   2.069  -1.566  1.00  0.00           O  
HETATM    7  O3  UNL     1      -2.926   0.083  -1.184  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.031   1.483   0.863  1.00  0.00           O  
HETATM    9  C4  UNL     1       0.835   0.738  -0.372  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.014   1.922  -0.691  1.00  0.00           O  
HETATM   11  N1  UNL     1       1.721  -0.051   0.399  1.00  0.00           N  
HETATM   12  O6  UNL     1       2.989   0.331   0.717  1.00  0.00           O  
HETATM   13  H1  UNL     1      -0.996  -1.061   1.163  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.585  -2.231  -0.120  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.145  -0.549  -1.697  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.121   0.767   1.535  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.451   0.500  -0.139  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   13   14
CONECT    4    5    9   15
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8   16
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   17
END
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SMILES for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

ON1C(=O)CC(C1=O)S(O)(=O)=O
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INCHI for HMDB0243897 (1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid)

InChI=1S/C4H5NO6S/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonateGenerator
1-Hydroxy-2,5-dioxopyrrolidine-3-sulphonateGenerator
1-Hydroxy-2,5-dioxopyrrolidine-3-sulphonic acidGenerator
N-HydroxysulfosuccinimideMeSH
Chemical FormulaC4H5NO6S
Average Molecular Weight195.15
Monoisotopic Molecular Weight194.983758059
IUPAC Name1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
Traditional Name1-hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid
CAS Registry NumberNot Available
SMILES
ON1C(=O)CC(C1=O)S(O)(=O)=O
InChI Identifier
InChI=1S/C4H5NO6S/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H,9,10,11)
InChI KeyGVJXGCIPWAVXJP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassPyrrolidones
Direct ParentPyrrolidine-2-ones
Alternative Parents
Substituents
  • 2-pyrrolidone
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Dicarboximide
  • Lactam
  • Hydroxamic acid
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-1.8ALOGPS
logP-1.7ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-1.6ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.98 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.03 m³·mol⁻¹ChemAxon
Polarizability14.68 ųChemAxon
Number of Rings1ChemAxon
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]+134.44130932474
DeepCCS[M-H]-130.66430932474
DeepCCS[M-2H]-168.44130932474
DeepCCS[M+Na]+143.9830932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.332859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-130.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acidON1C(=O)CC(C1=O)S(O)(=O)=O3179.9Standard polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acidON1C(=O)CC(C1=O)S(O)(=O)=O1490.4Standard non polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acidON1C(=O)CC(C1=O)S(O)(=O)=O1759.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O1938.0Semi standard non polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O1837.8Standard non polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O3193.5Standard polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O2186.4Semi standard non polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O2147.3Standard non polar33892256
1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1CC(=O)N(O)C1=O3183.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9500000000-8a0009dbe390760abee72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic 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 - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 10V, Positive-QTOFsplash10-03di-0900000000-5067cb8febadf3679bda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 20V, Positive-QTOFsplash10-01ot-5900000000-c6c3c92cc7cb04b6fe142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 40V, Positive-QTOFsplash10-06z9-9200000000-f236703bdef22f2a40542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 10V, Negative-QTOFsplash10-002f-2900000000-d712f9eaf56f6df83ef42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 20V, Negative-QTOFsplash10-001i-9400000000-8528602db04359529f2c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid 40V, Negative-QTOFsplash10-053r-9300000000-04ef03ea7c713528cd882021-10-12Wishart 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 ID118082
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound133909
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 ]