Hmdb loader

Showing metabocard for Di-2-propenyl sulfide (HMDB0036491)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:38:51 UTC
Update Date2023-02-21 17:25:23 UTC
HMDB IDHMDB0036491
Secondary Accession Numbers
  • HMDB36491
Metabolite Identification
Common NameDi-2-propenyl sulfide
DescriptionDi-2-propenyl sulfide, also known as allyl sulfide or garlic oil, 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. Di-2-propenyl sulfide is possibly neutral. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound. di-2-propenyl sulfide has been detected, but not quantified, in several different foods, such as wild leeks, herbs and spices, brassicas, radish, and garden onions.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036491 (Di-2-propenyl sulfide)


  Mrv1652305271900082D          

  7  6  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
    0.9059    1.1270    0.0000 C   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036491 (Di-2-propenyl sulfide)

HMDB0036491
     RDKit          3D
Di-2-propenyl sulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.5203    0.3446   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.8495   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.2036   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.3148    0.9431 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.1013    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.0650   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    0.2025    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.5336   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    0.8280   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    1.7269    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6696   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    0.9189   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -1.8694   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.6355    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4766   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9695   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.3310    0.9874 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  2  3
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

3D SDF for HMDB0036491 (Di-2-propenyl sulfide)


  Mrv1652305271900082D          

  7  6  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
    0.9059    1.1270    0.0000 C   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036491

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
UBJVUCKUDDKUJF-UHFFFAOYSA-N

> <FORMULA>
C6H10S

> <MOLECULAR_WEIGHT>
114.209

> <EXACT_MASS>
114.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.616672247027505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-en-1-ylsulfanyl)prop-1-ene

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.478523219666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.3155

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oil garlic

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036491 (Di-2-propenyl sulfide)

HMDB0036491
     RDKit          3D
Di-2-propenyl sulfide
 17 16  0  0  0  0  0  0  0  0999 V2000
   -3.5203    0.3446   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.8495   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    0.2036   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -0.3148    0.9431 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487   -1.1013    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -0.0650   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    0.2025    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.5336   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153    0.8280   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    1.7269    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -0.6696   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    0.9189   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -1.8694   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.6355    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4766   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.9695   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -0.3310    0.9874 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  2  3
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
Download

PDB for HMDB0036491 (Di-2-propenyl sulfide)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  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    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0036491 (Di-2-propenyl sulfide)

COMPND    HMDB0036491
HETATM    1  C1  UNL     1      -3.520   0.345  -0.402  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.350   0.849  -0.052  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.104   0.204  -0.538  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.174  -0.315   0.943  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.349  -1.101   0.346  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.168  -0.065  -0.317  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.379   0.202   0.144  1.00  0.00           C  
HETATM    8  H1  UNL     1      -3.607  -0.534  -1.039  1.00  0.00           H  
HETATM    9  H2  UNL     1      -4.415   0.828  -0.038  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.329   1.727   0.584  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.372  -0.670  -1.155  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.478   0.919  -1.129  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.033  -1.869  -0.418  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.885  -1.635   1.133  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.786   0.477  -1.175  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.996   0.970  -0.339  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.753  -0.331   0.987  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4   11   12
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7    7   15
CONECT    7   16   17
END
Download

SMILES for HMDB0036491 (Di-2-propenyl sulfide)

C=CCSCC=C
Download

INCHI for HMDB0036491 (Di-2-propenyl sulfide)

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Allyl sulfideKegg
Allyl sulphideGenerator
Di-2-propenyl sulphideGenerator
3,3'-Thiobis-1-propene, 9ciHMDB
3-(Allylsulfanyl)-1-propeneHMDB
4-Thia-1,6-heptadieneHMDB
Allyl monosulfideHMDB
Dially monosulfideHMDB
Diallyl monosulfideHMDB
Diallyl sulfideHMDB
Diallyl sulphideHMDB
Diallyl thioetherHMDB
DiallylsulfideHMDB
FEMA 2042HMDB
Thioallyl etherHMDB
Garlic oilHMDB
Di-2-propenyl-sulphaneGenerator
Chemical FormulaC6H10S
Average Molecular Weight114.209
Monoisotopic Molecular Weight114.05032101
IUPAC Name3-(prop-2-en-1-ylsulfanyl)prop-1-ene
Traditional Nameoil garlic
CAS Registry Number592-88-1
SMILES
C=CCSCC=C
InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBJVUCKUDDKUJF-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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-85 °CNot Available
Boiling Point138.00 to 139.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility620.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.610The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.12ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability13.62 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
DarkChem[M+H]+123.27631661259
DarkChem[M-H]-118.67431661259
DeepCCS[M+H]+128.85230932474
DeepCCS[M-H]-126.8730932474
DeepCCS[M-2H]-162.29930932474
DeepCCS[M+Na]+136.74730932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-2-propenyl sulfideC=CCSCC=C1144.4Standard polar33892256
Di-2-propenyl sulfideC=CCSCC=C837.8Standard non polar33892256
Di-2-propenyl sulfideC=CCSCC=C867.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Di-2-propenyl sulfide EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d30292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Di-2-propenyl sulfide EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d30292018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl sulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8c911a80cbc033714aff2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl sulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dm-9000000000-0c68c1a5c4edc15f7d942015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 10V, Positive-QTOFsplash10-014i-8900000000-ef1593bb56a98fb010782016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 20V, Positive-QTOFsplash10-00fu-9000000000-7775bfdd85ea6b8c5ee12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 40V, Positive-QTOFsplash10-006x-9000000000-2206bdb80fdbe2331f4b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 10V, Negative-QTOFsplash10-03k9-8900000000-02638999a0813e3edbb72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 20V, Negative-QTOFsplash10-00di-9100000000-9e3604136110408b2e142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 40V, Negative-QTOFsplash10-0080-9000000000-f9b868c7f520945fbc312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 10V, Negative-QTOFsplash10-00di-9000000000-6ba7b0193ed0d1ba63402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 20V, Negative-QTOFsplash10-00e9-9000000000-f6fcfbd60a55c5152b992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 40V, Negative-QTOFsplash10-00di-9000000000-62a850717e93ab9205fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 10V, Positive-QTOFsplash10-00dl-9000000000-2dcaa57e558166f179422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 20V, Positive-QTOFsplash10-00di-9000000000-08cbb9201e9344110d3d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl sulfide 40V, Positive-QTOFsplash10-0006-9000000000-73a0f75c42962c1698852021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003585
KNApSAcK IDC00001244
Chemspider ID11128
KEGG Compound IDC08370
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11617
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .