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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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View in JSmolView NMR AssignmentsView Stereo Labels
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.13330932474
DeepCCS[M-H]-119.02530932474
DeepCCS[M-2H]-154.71430932474
DeepCCS[M+Na]+129.4730932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.232859911
AllCCS[M+NH4]+130.632859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-121.132859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-127.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.3.08 minutes32390414
Predicted by Siyang on May 30, 20228.5911 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1212.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid233.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid102.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid257.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid344.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)289.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid652.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid165.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid805.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate538.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA234.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water195.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Propane sultoneO=S1(=O)CCCO11759.0Standard polar33892256
1,3-Propane sultoneO=S1(=O)CCCO11058.2Standard non polar33892256
1,3-Propane sultoneO=S1(=O)CCCO11190.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Propane sultone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-715ec8ad5b7dce7caf972021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Propane sultone 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 - 1,3-Propane sultone 10V, Positive-QTOFsplash10-00di-2900000000-a8c754fa2d05bab3012f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 20V, Positive-QTOFsplash10-0005-9000000000-30abd42983760e07b72c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 40V, Positive-QTOFsplash10-002e-9000000000-18d67d499ee9ca593a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 10V, Negative-QTOFsplash10-00di-5900000000-5f6c42c84f946700efec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 20V, Negative-QTOFsplash10-000f-9200000000-9b46db1b88c190d3e0832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 40V, Negative-QTOFsplash10-0006-9000000000-6f5e451914f0a298e1df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 10V, Positive-QTOFsplash10-05fr-4900000000-342af3da69b90aaf6a5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 20V, Positive-QTOFsplash10-0btc-9400000000-8a8d043339ee44fee4b42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 40V, Positive-QTOFsplash10-01qc-9000000000-5dde6c937a767859e1a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 10V, Negative-QTOFsplash10-00di-0900000000-2ba5924ecee7e9f07d542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 20V, Negative-QTOFsplash10-00di-0900000000-2ba5924ecee7e9f07d542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Propane sultone 40V, Negative-QTOFsplash10-002f-9300000000-2c35da9528696651694e2021-10-12Wishart 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 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 ]