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Showing metabocard for Ethyl 2-propene sulfinate (HMDB0302188)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:22:03 UTC
Update Date2021-09-23 15:22:04 UTC
HMDB IDHMDB0302188
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl 2-propene sulfinate
Descriptionethyl prop-2-ene-1-sulfinate belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Based on a literature review very few articles have been published on ethyl prop-2-ene-1-sulfinate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302188 (Ethyl 2-propene sulfinate)


  Mrv1533007301516502D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302188 (Ethyl 2-propene sulfinate)

HMDB0302188
     RDKit          3D
Ethyl 2-propene sulfinate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5904    2.0188    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.1427    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.1256    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.2878    1.2954 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.3176   -0.2175    2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7990    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -1.3718   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.0257   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    2.2863    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    2.5691   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.3212    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.8364    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.2610    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.5453   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -1.2575   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.3340   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -1.9531   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.6468   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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3D SDF for HMDB0302188 (Ethyl 2-propene sulfinate)


  Mrv1533007301516502D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302188

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOS(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3

> <INCHI_KEY>
FUZBQGFVQBLMHA-UHFFFAOYSA-N

> <FORMULA>
C5H10O2S

> <MOLECULAR_WEIGHT>
134.19

> <EXACT_MASS>
134.040150736

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.742729581630705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl prop-2-ene-1-sulfinate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.2096000000000002

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.606598046524119

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
34.019600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl prop-2-ene-1-sulfinate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302188 (Ethyl 2-propene sulfinate)

HMDB0302188
     RDKit          3D
Ethyl 2-propene sulfinate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.5904    2.0188    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    1.1427    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    0.1256    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.2878    1.2954 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.3176   -0.2175    2.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.7990    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -1.3718   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -1.0257   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    2.2863    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    2.5691   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    1.3212    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.8364    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.2610    2.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.5453   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -1.2575   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.3340   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -1.9531   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.6468   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0302188 (Ethyl 2-propene sulfinate)

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.357  -0.206   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.691   2.104   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.357   1.334   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    8                                                            
CONECT    7    4    8                                                       
CONECT    8    5    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0302188 (Ethyl 2-propene sulfinate)

COMPND    HMDB0302188
HETATM    1  C1  UNL     1      -2.590   2.019   0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.982   1.143   0.990  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.276   0.126   1.730  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.383  -0.288   1.295  1.00  0.00           S  
HETATM    5  O1  UNL     1       1.318  -0.217   2.522  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.910  -0.799   0.012  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.104  -1.372  -1.063  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.446  -1.026  -1.779  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.637   2.286   0.642  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.277   2.569  -0.522  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.908   1.321   0.076  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.897  -0.836   1.593  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.377   0.261   2.859  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.130  -2.545  -1.022  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.344  -1.258  -1.919  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.018  -0.334  -1.125  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.028  -1.953  -1.851  1.00  0.00           H  
HETATM   18  H10 UNL     1       2.265  -0.647  -2.794  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   14   15
CONECT    8   16   17   18
END
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SMILES for HMDB0302188 (Ethyl 2-propene sulfinate)

CCOS(=O)CC=C
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INCHI for HMDB0302188 (Ethyl 2-propene sulfinate)

InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl prop-2-ene-1-sulfinic acidGenerator
Ethyl prop-2-ene-1-sulphinateGenerator
Ethyl prop-2-ene-1-sulphinic acidGenerator
Ethyl 2-propene sulfinic acidGenerator
Ethyl 2-propene sulphinateGenerator
Ethyl 2-propene sulphinic acidGenerator
Chemical FormulaC5H10O2S
Average Molecular Weight134.19
Monoisotopic Molecular Weight134.040150736
IUPAC Nameethyl prop-2-ene-1-sulfinate
Traditional Nameethyl prop-2-ene-1-sulfinate
CAS Registry NumberNot Available
SMILES
CCOS(=O)CC=C
InChI Identifier
InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3
InChI KeyFUZBQGFVQBLMHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Alkanesulfinic acid or derivatives
  • Sulfinic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.8ALOGPS
logP1.21ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.02 m³·mol⁻¹ChemAxon
Polarizability13.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+131.15832859911
AllCCS[M+H-H2O]+127.03432859911
AllCCS[M+Na]+136.1132859911
AllCCS[M+NH4]+135.00132859911
AllCCS[M-H]-132.26232859911
AllCCS[M+Na-2H]-135.61732859911
AllCCS[M+HCOO]-139.33332859911
DeepCCS[M+H]+133.34130932474
DeepCCS[M-H]-131.4430932474
DeepCCS[M-2H]-166.95830932474
DeepCCS[M+Na]+141.50530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 10V, Positive-QTOFsplash10-000i-2900000000-366ccd1e9aecbd43ba072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 20V, Positive-QTOFsplash10-0006-9200000000-9c4758d5fc36e395c4622016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 40V, Positive-QTOFsplash10-0006-9100000000-b526672854109e8ff2d02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 10V, Negative-QTOFsplash10-001i-4900000000-6aba9b7247bafe3f803a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 20V, Negative-QTOFsplash10-0016-9400000000-c7466592b03f0e564fe32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 40V, Negative-QTOFsplash10-01ow-9000000000-3152802af0cc26b2669d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 10V, Positive-QTOFsplash10-000l-9000000000-2058e091381b193d4f842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 20V, Positive-QTOFsplash10-000j-9000000000-ad6b109f28800fb871432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 40V, Positive-QTOFsplash10-0007-9000000000-b81a4bc5c3f390f06da22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 10V, Negative-QTOFsplash10-06rl-9300000000-ce83bb16d2f14beb66ee2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 20V, Negative-QTOFsplash10-03dl-9000000000-608e0dd5e5e6cdda07862021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-propene sulfinate 40V, Negative-QTOFsplash10-03di-9400000000-dbb6faf833463e61b9322021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003599
KNApSAcK IDNot Available
Chemspider ID4897170
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6366717
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 ReferencesNot Available