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Showing metabocard for Oxisuran (HMDB0255990)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:13:12 UTC
Update Date2021-09-26 23:11:20 UTC
HMDB IDHMDB0255990
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxisuran
DescriptionOxisuran belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review a small amount of articles have been published on Oxisuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxisuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxisuran 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 HMDB0255990 (Oxisuran)

  Mrv1652309112118132D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255990 (Oxisuran)

HMDB0255990
     RDKit          3D
Oxisuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.0197   -0.2450    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9352    0.4467 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7085   -1.6995    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.3177   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.1914   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -0.8447   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.0344   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.4556   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.2256   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.4760    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.9586    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.7082    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -1.0544    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    0.2158    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.5079    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.7114   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.1647    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -1.0187   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.6109   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.6618    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    1.5242    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0255990 (Oxisuran)

  Mrv1652309112118132D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255990

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CC(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3

> <INCHI_KEY>
DSWLRNLRVBAVFC-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2S

> <MOLECULAR_WEIGHT>
183.23

> <EXACT_MASS>
183.035399708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86936190831793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methanesulfinyl-1-(pyridin-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-0.5508977383333334

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.242712939543809

> <JCHEM_PKA_STRONGEST_BASIC>
2.6231703391276464

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
48.0148

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxisuran

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255990 (Oxisuran)

HMDB0255990
     RDKit          3D
Oxisuran
 21 21  0  0  0  0  0  0  0  0999 V2000
   -4.0197   -0.2450    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.9352    0.4467 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.7085   -1.6995    1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.3177   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.1914   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -0.8447   -2.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.0344   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.4556   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.2256   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.4760    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.9586    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    0.7082    0.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -1.0544    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    0.2158    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.5079    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    0.7114   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.1647    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -1.0187   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.6109   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    0.6618    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    1.5242    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0255990 (Oxisuran)

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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0255990 (Oxisuran)

COMPND    HMDB0255990
HETATM    1  C1  UNL     1      -4.020  -0.245   1.120  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.498  -0.935   0.447  1.00  0.00           S  
HETATM    3  O1  UNL     1      -1.708  -1.699   1.496  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.538   0.318  -0.397  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.277  -0.191  -0.981  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.320  -0.845  -2.055  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.020   0.034  -0.362  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.163  -0.456  -0.987  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.385  -0.226  -0.417  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.501   0.476   0.756  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.336   0.959   1.367  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.170   0.708   0.771  1.00  0.00           N  
HETATM   13  H1  UNL     1      -4.781  -1.054   1.122  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.915   0.216   2.096  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.359   0.508   0.371  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.153   0.711  -1.213  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.270   1.165   0.268  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.054  -1.019  -1.935  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.294  -0.611  -0.910  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.475   0.662   1.209  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.440   1.524   2.309  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16   17
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
END
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SMILES for HMDB0255990 (Oxisuran)

CS(=O)CC(=O)C1=CC=CC=N1
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INCHI for HMDB0255990 (Oxisuran)

InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methanesulphinyl-1-(pyridin-2-yl)ethan-1-oneHMDB
(Methylsulfinyl)methyl 2-pyridyl ketoneHMDB
Chemical FormulaC8H9NO2S
Average Molecular Weight183.23
Monoisotopic Molecular Weight183.035399708
IUPAC Name2-methanesulfinyl-1-(pyridin-2-yl)ethan-1-one
Traditional Nameoxisuran
CAS Registry NumberNot Available
SMILES
CS(=O)CC(=O)C1=CC=CC=N1
InChI Identifier
InChI=1S/C8H9NO2S/c1-12(11)6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
InChI KeyDSWLRNLRVBAVFC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Sulfoxide
  • Azacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 - Oxisuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-d1360a0d36e38b1da17c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxisuran 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 ID31127
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound33770
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 ]