Hmdb loader

Showing metabocard for 3-Amino-4-sulfanylbutane-1-sulfonic acid (HMDB0257610)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:38:04 UTC
Update Date2021-09-26 23:14:04 UTC
HMDB IDHMDB0257610
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-4-sulfanylbutane-1-sulfonic acid
Description3-Amino-4-sulfanylbutane-1-sulfonic acid, also known as EC-33 or EC33 CPD, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review a significant number of articles have been published on 3-Amino-4-sulfanylbutane-1-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-4-sulfanylbutane-1-sulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-4-sulfanylbutane-1-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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

  Mrv1652309112120382D          

 10  9  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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

HMDB0257610
     RDKit          3D
3-Amino-4-sulfanylbutane-1-sulfonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5971   -1.4561   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.1488    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    0.8936   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    0.9677   -1.8177 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.2587   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.7520    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -0.4273    0.0769 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7080   -1.4003    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.5123   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.1023    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -2.1670    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.4740   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.1617    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    0.6557    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.9038    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    2.2622   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.1958   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.2869    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.8517    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7476    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.5723   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

  Mrv1652309112120382D          

 10  9  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
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257610

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)

> <INCHI_KEY>
GHOHRLXVWJYYKJ-UHFFFAOYSA-N

> <FORMULA>
C4H11NO3S2

> <MOLECULAR_WEIGHT>
185.26

> <EXACT_MASS>
185.018035566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.59884245933135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-4-sulfanylbutane-1-sulfonic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-2.089605266594318

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.515826835433902

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8123389295097949

> <JCHEM_PKA_STRONGEST_BASIC>
10.559187384965034

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
41.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-sulfanylbutane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

HMDB0257610
     RDKit          3D
3-Amino-4-sulfanylbutane-1-sulfonic acid
 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5971   -1.4561   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -0.1488    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    0.8936   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    0.9677   -1.8177 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    0.2587   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.7520    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -0.4273    0.0769 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7080   -1.4003    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.5123   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.1023    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -2.1670    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.4740   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.1617    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    0.6557    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.9038    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    2.2622   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.1958   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.2869    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -0.8517    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.7476    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.5723   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
M  END
Download

PDB for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       2.310  -4.001   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.080  -5.335   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.644  -3.231   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.976  -4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       1.540   2.667   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

COMPND    HMDB0257610
HETATM    1  N1  UNL     1      -1.597  -1.456  -0.041  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.233  -0.149   0.428  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.263   0.894  -0.022  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.389   0.968  -1.818  1.00  0.00           S  
HETATM    5  C3  UNL     1       0.160   0.259  -0.032  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.121  -0.752   0.519  1.00  0.00           C  
HETATM    7  S2  UNL     1       2.799  -0.427   0.077  1.00  0.00           S  
HETATM    8  O1  UNL     1       3.708  -1.400   0.772  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.043  -0.512  -1.378  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.214   1.102   0.692  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.657  -2.167   0.713  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.374  -1.474  -0.714  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.296  -0.162   1.536  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.222   0.656   0.478  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.972   1.904   0.332  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.158   2.262  -2.321  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.185   0.196  -1.142  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.377   1.287   0.252  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.029  -0.852   1.610  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.822  -1.748   0.095  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.704   1.572  -0.035  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    5   13
CONECT    3    4   14   15
CONECT    4   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   21
END
Download

SMILES for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

NC(CS)CCS(O)(=O)=O
Download

INCHI for HMDB0257610 (3-Amino-4-sulfanylbutane-1-sulfonic acid)

InChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Amino-4-sulfanylbutane-1-sulfonateGenerator
3-Amino-4-sulphanylbutane-1-sulphonateGenerator
3-Amino-4-sulphanylbutane-1-sulphonic acidGenerator
EC-33HMDB
EC33 CPDHMDB
3-Amino-4-thiobutyl sulfonateHMDB
EC 33HMDB
Chemical FormulaC4H11NO3S2
Average Molecular Weight185.26
Monoisotopic Molecular Weight185.018035566
IUPAC Name3-amino-4-sulfanylbutane-1-sulfonic acid
Traditional Name3-amino-4-sulfanylbutane-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
NC(CS)CCS(O)(=O)=O
InChI Identifier
InChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)
InChI KeyGHOHRLXVWJYYKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-4-sulfanylbutane-1-sulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9200000000-89a6146f0a46b25afba92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-4-sulfanylbutane-1-sulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID8188823
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10013250
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 ]