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Showing metabocard for 1,3-Propane sultone (HMDB0244180)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:21:41 UTC
Update Date2021-09-26 22:51:46 UTC
HMDB IDHMDB0244180
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Propane sultone
Description1,3-Propane sultone belongs to the class of organic compounds known as gamma sultones. These are organic compounds containing a gamma-sultone, a Intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and three ring carbon atoms. Based on a literature review a significant number of articles have been published on 1,3-Propane sultone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-propane sultone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Propane sultone 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 HMDB0244180 (1,3-Propane sultone)

  Mrv1572004191601182D          

  7  7  0  0  0  0            999 V2000
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244180 (1,3-Propane sultone)

HMDB0244180
     RDKit          3D
1,3-Propane sultone
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6435   -0.4727   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.0743    0.2052 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7734    0.0050    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.1368   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.1492   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.2200   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.3409   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.9149    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.6642   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2501    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.4659   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.6520   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.9104    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0244180 (1,3-Propane sultone)

  Mrv1572004191601182D          

  7  7  0  0  0  0            999 V2000
    0.1553   -0.1553    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
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244180

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S1(=O)CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2

> <INCHI_KEY>
FSSPGSAQUIYDCN-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S

> <MOLECULAR_WEIGHT>
122.14

> <EXACT_MASS>
122.003765227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.483830779221947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2λ⁶-oxathiolane-2,2-dione

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.5417888329999999

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
24.034000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sultone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0244180 (1,3-Propane sultone)

HMDB0244180
     RDKit          3D
1,3-Propane sultone
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6435   -0.4727   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883   -0.0743    0.2052 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.7734    0.0050    1.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -1.1368   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -0.1492   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.2200   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.3409   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.9149    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.6642   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2501    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -0.4659   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.6520   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.9104    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0244180 (1,3-Propane sultone)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.290  -0.290   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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.029   3.224   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    7                                                            
CONECT    5    7                                                            
CONECT    6    2    7                                                       
CONECT    7    3    4    5    6                                             
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0244180 (1,3-Propane sultone)

COMPND    HMDB0244180
HETATM    1  O1  UNL     1       2.644  -0.473  -0.619  1.00  0.00           O  
HETATM    2  S1  UNL     1       1.488  -0.074   0.205  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.773   0.005   1.666  1.00  0.00           O  
HETATM    4  C1  UNL     1       0.065  -1.137  -0.082  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.036  -0.149  -0.022  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.577   1.220  -0.198  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.763   1.341  -0.325  1.00  0.00           O  
HETATM    8  H1  UNL     1       0.046  -1.915   0.707  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.171  -1.664  -1.056  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.534  -0.250   0.986  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.829  -0.466  -0.757  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.055   1.652  -1.127  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.920   1.910   0.621  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    7
CONECT    4    5    8    9
CONECT    5    6   10   11
CONECT    6    7   12   13
END
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SMILES for HMDB0244180 (1,3-Propane sultone)

O=S1(=O)CCCO1
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INCHI for HMDB0244180 (1,3-Propane sultone)

InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
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Synonyms
ValueSource
Propane sultoneHMDB
1,3-Propane sultoneMeSH
Chemical FormulaC3H6O3S
Average Molecular Weight122.14
Monoisotopic Molecular Weight122.003765227
IUPAC Name1,2λ⁶-oxathiolane-2,2-dione
Traditional Namesultone
CAS Registry NumberNot Available
SMILES
O=S1(=O)CCCO1
InChI Identifier
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
InChI KeyFSSPGSAQUIYDCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma sultones. These are organic compounds containing a gamma-sultone, a Intramolecular cyclic ester of hydroxy sulfonic acid, with a SO ring bond, and three ring carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxathiolanes
Sub ClassGamma sultones
Direct ParentGamma sultones
Alternative Parents
Substituents
  • Gamma-sultone
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.86ALOGPS
logP-0.54ChemAxon
logS-0.25ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.03 m³·mol⁻¹ChemAxon
Polarizability10.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 ID13626
KEGG Compound IDC19296
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,3-Propane sultone
METLIN IDNot Available
PubChem Compound14264
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 ]