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Showing metabocard for Methyl-trans-propenyl disulfide (HMDB0302199)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:27:12 UTC
Update Date2021-09-23 15:27:12 UTC
HMDB IDHMDB0302199
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl-trans-propenyl disulfide
DescriptionMethyl-trans-propenyl disulfide is a member of the class of compounds known as organic disulfides. Organic disulfides are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). Methyl-trans-propenyl disulfide can be found in garden onion and soft-necked garlic, which makes methyl-trans-propenyl disulfide a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302199 (Methyl-trans-propenyl disulfide)


  Mrv1652307301920012D          

  6  5  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for HMDB0302199 (Methyl-trans-propenyl disulfide)

HMDB0302199
     RDKit          3D
Methyl-trans-propenyl disulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -3.0296    0.2996   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.3561   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.1218   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.1857   -1.2818 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.9778   -0.3881 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.0015    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.6578    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.4032   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    1.1217    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.5886   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.1122    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.1967    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.2362    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.0688    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0302199 (Methyl-trans-propenyl disulfide)


  Mrv1652307301920012D          

  6  5  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 S   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
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302199

> <DATABASE_NAME>
hmdb

> <SMILES>
CSS\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+

> <INCHI_KEY>
FUDUFCLRGSEHAJ-ONEGZZNKSA-N

> <FORMULA>
C4H8S2

> <MOLECULAR_WEIGHT>
120.236

> <EXACT_MASS>
120.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.939494229276521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-(methyldisulfanyl)prop-1-ene

> <JCHEM_LOGP>
2.0873873940000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.5229

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(methyldisulfanyl)prop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302199 (Methyl-trans-propenyl disulfide)

HMDB0302199
     RDKit          3D
Methyl-trans-propenyl disulfide
 14 13  0  0  0  0  0  0  0  0999 V2000
   -3.0296    0.2996   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.3561   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.1218   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    0.1857   -1.2818 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -0.9778   -0.3881 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.0015    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -0.6578    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    0.4032   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    1.1217    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    0.5886   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.1122    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.1967    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.2362    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503    1.0688    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  6 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0302199 (Methyl-trans-propenyl disulfide)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0      -0.770  -1.334   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3    6                                                       
CONECT    3    2    5                                                       
CONECT    4    1    5                                                       
CONECT    5    3    4                                                       
CONECT    6    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0302199 (Methyl-trans-propenyl disulfide)

COMPND    HMDB0302199
HETATM    1  C1  UNL     1      -3.030   0.300  -0.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.757   0.356  -0.905  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.581   0.122  -0.335  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.937   0.186  -1.282  1.00  0.00           S  
HETATM    5  S2  UNL     1       2.463  -0.978  -0.388  1.00  0.00           S  
HETATM    6  C4  UNL     1       3.445  -0.001   0.792  1.00  0.00           C  
HETATM    7  H1  UNL     1      -3.063  -0.658   0.497  1.00  0.00           H  
HETATM    8  H2  UNL     1      -3.868   0.403  -0.787  1.00  0.00           H  
HETATM    9  H3  UNL     1      -3.006   1.122   0.658  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.775   0.589  -1.965  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.589  -0.112   0.744  1.00  0.00           H  
HETATM   12  H6  UNL     1       4.527  -0.197   0.701  1.00  0.00           H  
HETATM   13  H7  UNL     1       3.046  -0.236   1.803  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.250   1.069   0.565  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3   10
CONECT    3    4   11
CONECT    4    5
CONECT    5    6
CONECT    6   12   13   14
END
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SMILES for HMDB0302199 (Methyl-trans-propenyl disulfide)

CSS\C=C\C
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INCHI for HMDB0302199 (Methyl-trans-propenyl disulfide)

InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1E)-1-(Methyldisulphanyl)prop-1-eneGenerator
Methyl-trans-propenyl disulphideGenerator
(e)-Methyl 1-propenyl disulphideGenerator
Chemical FormulaC4H8S2
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
IUPAC Name(1E)-1-(methyldisulfanyl)prop-1-ene
Traditional Name(1E)-1-(methyldisulfanyl)prop-1-ene
CAS Registry NumberNot Available
SMILES
CSS\C=C\C
InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+
InChI KeyFUDUFCLRGSEHAJ-ONEGZZNKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • 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
logP2.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.52 m³·mol⁻¹ChemAxon
Polarizability12.94 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]+124.67332859911
AllCCS[M+H-H2O]+120.50832859911
AllCCS[M+Na]+129.67632859911
AllCCS[M+NH4]+128.55632859911
AllCCS[M-H]-138.56132859911
AllCCS[M+Na-2H]-143.17232859911
AllCCS[M+HCOO]-148.24832859911
DeepCCS[M+H]+125.90930932474
DeepCCS[M-H]-124.01330932474
DeepCCS[M-2H]-159.46930932474
DeepCCS[M+Na]+133.87730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.2018 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.52 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1558.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid425.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid144.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid281.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid83.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid354.9 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 Acid346.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid839.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid334.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid969.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid359.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate458.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA363.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water82.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 10V, Positive-QTOFsplash10-00di-2900000000-2d2360ac26f02b7cf56b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 20V, Positive-QTOFsplash10-00dl-9200000000-a40b53904e8090bd57f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 40V, Positive-QTOFsplash10-0006-9000000000-3984de1e627880fa45732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 10V, Negative-QTOFsplash10-014i-3900000000-ba06b32fd03b6da91c122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 20V, Negative-QTOFsplash10-00dm-9000000000-8f8276ef108e70394aa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 40V, Negative-QTOFsplash10-00dl-9000000000-536cd82dbfe1b54c099d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 10V, Positive-QTOFsplash10-00fr-9100000000-4598a7e8740406313ba32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 20V, Positive-QTOFsplash10-00di-9000000000-7884766dbe441f70793b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 40V, Positive-QTOFsplash10-00dl-9000000000-7ac4d23cbbb2c76ee18c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 10V, Negative-QTOFsplash10-0002-9000000000-d8d46c9e250d128713ce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 20V, Negative-QTOFsplash10-0002-9000000000-314f271342e689564cc12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl-trans-propenyl disulfide 40V, Negative-QTOFsplash10-004i-9000000000-85a088a8d151d726cfc92021-10-21Wishart 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 IDFDB003652
KNApSAcK IDC00055598
Chemspider ID4518351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366552
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