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Showing metabocard for Allyl-1-propenyl tetrasulfide (HMDB0302179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:17:58 UTC
Update Date2021-09-23 15:17:59 UTC
HMDB IDHMDB0302179
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl-1-propenyl tetrasulfide
Description1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane 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 1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302179 (Allyl-1-propenyl tetrasulfide)


  Mrv0541 02241212372D          

 10  9  0  0  0  0            999 V2000
   -1.4767   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.3839    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

HMDB0302179
     RDKit          3D
Allyl-1-propenyl tetrasulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -5.2352    0.7311   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.7209    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.3637    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.2267    0.0461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    0.1171   -0.1950 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.0762    1.5003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.5612    1.0831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.7785    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.2986   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.9216   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.0668    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    1.5282   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.4867   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.1477    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359   -1.0531    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -1.1544    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.7453   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.8343   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.0175   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.5867   -0.5805 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0302179 (Allyl-1-propenyl tetrasulfide)


  Mrv0541 02241212372D          

 10  9  0  0  0  0            999 V2000
   -1.4767   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    0.3839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    0.3839    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302179

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\SSSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

> <INCHI_KEY>
NCVUECHQCGYXBY-GQCTYLIASA-N

> <FORMULA>
C6H10S4

> <MOLECULAR_WEIGHT>
210.404

> <EXACT_MASS>
209.96653308

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.228272397169224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.9816100703333333

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
57.169399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

HMDB0302179
     RDKit          3D
Allyl-1-propenyl tetrasulfide
 20 19  0  0  0  0  0  0  0  0999 V2000
   -5.2352    0.7311   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    0.7209    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.3637    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.2267    0.0461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    0.1171   -0.1950 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.0762    1.5003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -1.5612    1.0831 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529   -0.7785    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328    0.2986   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.9216   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.0668    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    1.5282   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    1.4867   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    0.1477    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359   -1.0531    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -1.1544    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    0.7453   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.8343   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.0175   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.5867   -0.5805 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.757  -0.053   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.423   0.717   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0      -0.089  -0.053   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0       1.245   0.717   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       2.578  -0.053   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       3.912   0.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.090   0.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.424  -0.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.246  -0.053   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.579   0.717   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

COMPND    HMDB0302179
HETATM    1  C1  UNL     1      -5.235   0.731  -0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.958   0.721   0.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.435  -0.364   0.921  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.101  -1.227   0.046  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.485   0.117  -0.195  1.00  0.00           S  
HETATM    6  S3  UNL     1       0.787  -0.076   1.500  1.00  0.00           S  
HETATM    7  S4  UNL     1       2.231  -1.561   1.083  1.00  0.00           S  
HETATM    8  C4  UNL     1       3.653  -0.778   0.329  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.533   0.299  -0.441  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.729   0.922  -1.049  1.00  0.00           C  
HETATM   11  H1  UNL     1      -5.885  -0.067   0.002  1.00  0.00           H  
HETATM   12  H2  UNL     1      -5.595   1.528  -0.978  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.253   1.487  -0.261  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.065   0.148   1.850  1.00  0.00           H  
HETATM   15  H5  UNL     1      -4.236  -1.053   1.251  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.666  -1.154   0.472  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.566   0.745  -0.641  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.743   0.834  -2.162  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.666   2.017  -0.852  1.00  0.00           H  
HETATM   20  H10 UNL     1       5.677   0.587  -0.581  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8
CONECT    8    9    9   16
CONECT    9   10   17
CONECT   10   18   19   20
END
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SMILES for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

C\C=C\SSSSCC=C
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INCHI for HMDB0302179 (Allyl-1-propenyl tetrasulfide)

InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-[(1E)-Prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulphaneGenerator
Allyl-1-propenyl tetrasulphideGenerator
Chemical FormulaC6H10S4
Average Molecular Weight210.404
Monoisotopic Molecular Weight209.96653308
IUPAC Name1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane
Traditional Name1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane
CAS Registry NumberNot Available
SMILES
C\C=C\SSSSCC=C
InChI Identifier
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
InChI KeyNCVUECHQCGYXBY-GQCTYLIASA-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
  • Sulfenyl compound
  • Hydrocarbon derivative
  • 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
logP2.94ALOGPS
logP3.98ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.17 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.12332859911
AllCCS[M+H-H2O]+134.72932859911
AllCCS[M+Na]+142.1832859911
AllCCS[M+NH4]+141.27432859911
AllCCS[M-H]-139.17732859911
AllCCS[M+Na-2H]-141.31232859911
AllCCS[M+HCOO]-143.71432859911
DeepCCS[M+H]+137.96530932474
DeepCCS[M-H]-135.64330932474
DeepCCS[M-2H]-171.71630932474
DeepCCS[M+Na]+146.86330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 10V, Positive-QTOFsplash10-03di-5490000000-b44aa7592186ba915d552016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 20V, Positive-QTOFsplash10-00di-9610000000-50fecbbff88bd918a7602016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 40V, Positive-QTOFsplash10-0006-9100000000-9881b613b14c8a5739e72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 10V, Negative-QTOFsplash10-0a4i-5890000000-b4631864e9f0aa9e4acd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 20V, Negative-QTOFsplash10-00di-9510000000-06b7429e65df2fbc57172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 40V, Negative-QTOFsplash10-0fsu-9800000000-a3de13c9f88ec51feaa42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 10V, Positive-QTOFsplash10-0uk9-6900000000-5720a7665ebda43235062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 20V, Positive-QTOFsplash10-00di-9200000000-f100981312297831ede42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 40V, Positive-QTOFsplash10-03k9-9100000000-23928093d044e3f8906c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 10V, Negative-QTOFsplash10-0ikj-9800000000-20f9ee11988938b6836e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 20V, Negative-QTOFsplash10-03di-9000000000-9e495b7c85f87831c2672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl tetrasulfide 40V, Negative-QTOFsplash10-014j-9000000000-c682b37bb0a14134a6942021-10-21Wishart 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 IDFDB003560
KNApSAcK IDNot Available
Chemspider ID59696664
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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