Hmdb loader

Showing metabocard for Di-2-propenyl disulfide, 9CI (HMDB0033966)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:26 UTC
Update Date2023-02-21 17:23:49 UTC
HMDB IDHMDB0033966
Secondary Accession Numbers
  • HMDB33966
Metabolite Identification
Common NameDi-2-propenyl disulfide, 9CI
DescriptionDi-2-propenyl disulfide, also known as allyl disulfide or 3,3'-disulfanediylbis(prop-1-ene), 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 disulfide is possibly neutral. An organic disulfide where the organic group specified is allyl. Di-2-propenyl disulfide has been detected, but not quantified, in soft-necked garlics. This could make di-2-propenyl disulfide a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

  Mrv1652305271900082D          

  8  7  0  0  0  0            999 V2000
    0.0410    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

HMDB0033966
     RDKit          3D
Di-2-propenyl disulfide, 9CI
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6698   -0.4817   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6044   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.1824    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.2165    1.6651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.7909    1.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -1.2956    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.4598   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3352   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.9751    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.8574   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.1158   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    2.2599    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.7360    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.3692    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -1.0964   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4807    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.3802   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.9762   -1.3512 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  3
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

  Mrv1652305271900082D          

  8  7  0  0  0  0            999 V2000
    0.0410    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    2.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    2.4085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033966

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCSSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
PFRGXCVKLLPLIP-UHFFFAOYSA-N

> <FORMULA>
C6H10S2

> <MOLECULAR_WEIGHT>
146.274

> <EXACT_MASS>
146.0223917

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.396070092553337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.761106843333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.417

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
garlicin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

HMDB0033966
     RDKit          3D
Di-2-propenyl disulfide, 9CI
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.6698   -0.4817   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6044   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.1824    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.2165    1.6651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261   -0.7909    1.8546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -1.2956    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.4598   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    0.3352   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -0.9751    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -0.8574   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402    1.1158   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133    2.2599    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    0.7360    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.3692    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -1.0964   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4807    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069    0.3802   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.9762   -1.3512 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  3
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

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       0.077   3.805   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.166   4.894   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       2.653   4.496   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       3.742   5.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.411   4.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.229   5.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.318   6.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.500   3.115   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    1    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

COMPND    HMDB0033966
HETATM    1  C1  UNL     1       2.670  -0.482  -0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.915   0.604  -0.167  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.688   1.182   1.206  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.046   1.217   1.665  1.00  0.00           S  
HETATM    5  S2  UNL     1      -0.726  -0.791   1.855  1.00  0.00           S  
HETATM    6  C4  UNL     1      -1.349  -1.296   0.213  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.544  -0.460  -0.046  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.552   0.335  -1.104  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.134  -0.975   0.515  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.802  -0.857  -1.324  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.440   1.116  -0.983  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.013   2.260   1.102  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.347   0.736   1.965  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.661  -2.369   0.224  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.616  -1.096  -0.577  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.410  -0.481   0.602  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.707   0.380  -1.771  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.400   0.976  -1.351  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6
CONECT    6    7   14   15
CONECT    7    8    8   16
CONECT    8   17   18
END
Download

SMILES for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

C=CCSSCC=C
Download

INCHI for HMDB0033966 (Di-2-propenyl disulfide, 9CI)

InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC6H10S2
Average Molecular Weight146.274
Monoisotopic Molecular Weight146.0223917
IUPAC Name3-(prop-2-en-1-yldisulfanyl)prop-1-ene
Traditional Namegarlicin
CAS Registry Number2179-57-9
SMILES
C=CCSSCC=C
InChI Identifier
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyPFRGXCVKLLPLIP-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
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point138.00 to 139.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility71.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.500 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB003529
KNApSAcK IDC00001243
Chemspider ID15730
KEGG Compound IDC08369
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiallyl_disulfide
METLIN IDNot Available
PubChem Compound16590
PDB IDNot Available
ChEBI ID4488
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002791
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.. .