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Showing metabocard for Allyl-1-propenyl trisulfide (HMDB0302180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:18:25 UTC
Update Date2021-09-23 15:18:25 UTC
HMDB IDHMDB0302180
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl-1-propenyl trisulfide
DescriptionTrans-1-propenyl allyl trisulfide is a member of the class of compounds known as organic trisulfides. Organic trisulfides are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Trans-1-propenyl allyl trisulfide can be found in soft-necked garlic, which makes trans-1-propenyl allyl trisulfide a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302180 (Allyl-1-propenyl trisulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
   -3.6095    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.4714    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for HMDB0302180 (Allyl-1-propenyl trisulfide)

HMDB0302180
     RDKit          3D
Allyl-1-propenyl trisulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    4.2310    1.1018   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -0.2077   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.9565    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0857    0.6709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2096    1.0484 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.3578   -0.7674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.0538   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -0.2915   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.7520    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.7157    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.6408   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -0.7558   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -1.6350    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.5749   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    0.8958   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -1.2185    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.4092    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    0.2843    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    1.3760   -0.8650 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  2  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0302180 (Allyl-1-propenyl trisulfide)


  Mrv0541 02241212372D          

  9  8  0  0  0  0            999 V2000
   -3.6095    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.8839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.4714    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302180

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C\SSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+

> <INCHI_KEY>
ABXMBMQLMGNKES-GQCTYLIASA-N

> <FORMULA>
C6H10S3

> <MOLECULAR_WEIGHT>
178.339

> <EXACT_MASS>
177.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.598951848583347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.3872115266666665

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
51.4136

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302180 (Allyl-1-propenyl trisulfide)

HMDB0302180
     RDKit          3D
Allyl-1-propenyl trisulfide
 19 18  0  0  0  0  0  0  0  0999 V2000
    4.2310    1.1018   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -0.2077   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -0.9565    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.0857    0.6709 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.2096    1.0484 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   -1.3578   -0.7674 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.0538   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -0.2915   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.7520    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.7157    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.6408   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -0.7558   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -1.6350    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.5749   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    0.8958   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023   -1.2185    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.4092    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    0.2843    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    1.3760   -0.8650 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  2  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0302180 (Allyl-1-propenyl trisulfide)

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      -6.738   0.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.404   1.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.070   0.880   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.737   1.650   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      -1.403   0.880   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.069   1.650   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.264   0.880   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.598   1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.932   0.880   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302180 (Allyl-1-propenyl trisulfide)

COMPND    HMDB0302180
HETATM    1  C1  UNL     1       4.231   1.102  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.149  -0.208  -0.179  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.921  -0.957   0.127  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.560   0.086   0.671  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.083  -1.210   1.048  1.00  0.00           S  
HETATM    6  S3  UNL     1      -1.178  -1.358  -0.767  1.00  0.00           S  
HETATM    7  C4  UNL     1      -2.403  -0.054  -0.719  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.511  -0.292  -0.028  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.567   0.752   0.051  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.383   1.716   0.273  1.00  0.00           H  
HETATM   11  H2  UNL     1       5.142   1.641  -0.291  1.00  0.00           H  
HETATM   12  H3  UNL     1       5.010  -0.756  -0.511  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.168  -1.635   0.995  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.654  -1.575  -0.754  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.277   0.896  -1.218  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.702  -1.218   0.495  1.00  0.00           H  
HETATM   17  H8  UNL     1      -4.344   1.409   0.939  1.00  0.00           H  
HETATM   18  H9  UNL     1      -5.556   0.284   0.205  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.595   1.376  -0.865  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5
CONECT    5    6
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   17   18   19
END
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SMILES for HMDB0302180 (Allyl-1-propenyl trisulfide)

C\C=C\SSSCC=C
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INCHI for HMDB0302180 (Allyl-1-propenyl trisulfide)

InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/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]-3-(prop-2-en-1-yl)trisulphaneGenerator
trans-1-Propenyl allyl trisulphideGenerator
Allyl-1-propenyl trisulphideGenerator
Chemical FormulaC6H10S3
Average Molecular Weight178.339
Monoisotopic Molecular Weight177.99446239
IUPAC Name1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane
Traditional Name1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane
CAS Registry NumberNot Available
SMILES
C\C=C\SSSCC=C
InChI Identifier
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
InChI KeyABXMBMQLMGNKES-GQCTYLIASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • 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
logP3.09ALOGPS
logP3.39ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability18.6 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]+134.06232859911
AllCCS[M+H-H2O]+130.37832859911
AllCCS[M+Na]+138.47432859911
AllCCS[M+NH4]+137.48832859911
AllCCS[M-H]-136.94732859911
AllCCS[M+Na-2H]-139.60432859911
AllCCS[M+HCOO]-142.56932859911
DeepCCS[M+H]+134.91130932474
DeepCCS[M-H]-132.730932474
DeepCCS[M-2H]-168.63330932474
DeepCCS[M+Na]+143.59930932474

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 trisulfide 10V, Positive-QTOFsplash10-004i-4900000000-6c75084c525e151a24042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 20V, Positive-QTOFsplash10-00di-9400000000-29bc68bb78e8a1e5ec412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 40V, Positive-QTOFsplash10-0006-9000000000-943f7d77d30230fe48722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 10V, Negative-QTOFsplash10-004i-2900000000-4075415ed3bf18538e6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 20V, Negative-QTOFsplash10-0fk9-9500000000-9471900ca27d665d682b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 40V, Negative-QTOFsplash10-0fe3-9500000000-b5d3014c7723b603f6f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 10V, Positive-QTOFsplash10-00di-9700000000-3195e7e74ed512f74e232021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 20V, Positive-QTOFsplash10-00di-9100000000-abe4b9398b8ab443f2162021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 40V, Positive-QTOFsplash10-00di-9000000000-e67f94cc8ad7fd7ddc142021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 10V, Negative-QTOFsplash10-0nt9-8900000000-7dc14d309d20b3802afc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 20V, Negative-QTOFsplash10-0229-9000000000-2ea71f7a3f058304d8e92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl-1-propenyl trisulfide 40V, Negative-QTOFsplash10-014i-9100000000-fbf08b1952cb3e5dc97f2021-10-21Wishart 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 IDFDB003561
KNApSAcK IDNot Available
Chemspider ID4509725
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352909
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