Hmdb loader
Survey

Showing metabocard for Bis(2-furanylmethyl) disulfide (HMDB0029988)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:01 UTC
Update Date2022-03-07 02:52:23 UTC
HMDB IDHMDB0029988
Secondary Accession Numbers
  • HMDB29988
Metabolite Identification
Common NameBis(2-furanylmethyl) disulfide
DescriptionBis(2-furanylmethyl) disulfide belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Bis(2-furanylmethyl) disulfide is a cabbage, chicken, and coffee tasting compound. Bis(2-furanylmethyl) disulfide has been detected, but not quantified in, several different foods, such as coffee and coffee products, anatidaes (Anatidae), cereals and cereal products, breakfast cereal, and chickens (Gallus gallus). This could make bis(2-furanylmethyl) disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bis(2-furanylmethyl) disulfide.
Structure
Data?1563861920
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029988 (Bis(2-furanylmethyl) disulfide)


  Mrv1652302102020362D          

 14 15  0  0  0  0            999 V2000
    0.5974    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

HMDB0029988
     RDKit          3D
Bis(2-furanylmethyl) disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7694    0.5566   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.7593   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.9104   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.2066    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.4508    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.9136    0.0124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.6850   -1.1650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.6850   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -0.9352   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1569    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    0.3279    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.1901   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -0.9236   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.1812   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    1.0032   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.5552   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.2152    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.4845    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.9566    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.5780   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    0.0380    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    0.9636    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -0.0223   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    2.2070    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14  1  1  0
 13  9  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0029988 (Bis(2-furanylmethyl) disulfide)


  Mrv1652302102020362D          

 14 15  0  0  0  0            999 V2000
    0.5974    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029988

> <DATABASE_NAME>
hmdb

> <SMILES>
C(SSCC1=CC=CO1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2

> <INCHI_KEY>
CBJPZHSWLMJQRI-UHFFFAOYSA-N

> <FORMULA>
C10H10O2S2

> <MOLECULAR_WEIGHT>
226.315

> <EXACT_MASS>
226.012220944

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76669976838184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.4106437873333335

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6031880129604117

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
61.3194

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

HMDB0029988
     RDKit          3D
Bis(2-furanylmethyl) disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7694    0.5566   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.7593   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -0.9104   -0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    0.2066    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.4508    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    0.9136    0.0124 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -0.6850   -1.1650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.6850   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -0.9352   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.1569    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    0.3279    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -0.1901   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -0.9236   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.1812   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    1.0032   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -1.5552   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.2152    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -0.4845    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -1.9566    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.5780   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963    0.0380    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801    0.9636    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -0.0223   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    2.2070    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14  1  1  0
 13  9  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  C   UNK     0       1.115   2.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.658   0.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.146   1.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.628   1.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.885   3.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.888  -0.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.886   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.887   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.552   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.221   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.392   3.635   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.382  -0.198   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       6.220   2.104   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       7.553   1.334   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    9   13                                                       
CONECT    8   10   14                                                       
CONECT    9    3    7   11                                                  
CONECT   10    4    8   12                                                  
CONECT   11    5    9                                                       
CONECT   12    6   10                                                       
CONECT   13    7   14                                                       
CONECT   14    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

COMPND    HMDB0029988
HETATM    1  C1  UNL     1       4.769   0.557  -0.973  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.364  -0.759  -1.053  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.254  -0.910  -0.372  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.892   0.207   0.155  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.713   0.451   0.984  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.253   0.914   0.012  1.00  0.00           S  
HETATM    7  S2  UNL     1      -0.461  -0.685  -1.165  1.00  0.00           S  
HETATM    8  C5  UNL     1      -1.692  -1.685  -0.301  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.946  -0.935  -0.062  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.280  -0.157   1.045  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.547   0.328   0.794  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.883  -0.190  -0.439  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.934  -0.924  -0.920  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.826   1.181  -0.198  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.649   1.003  -1.428  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.860  -1.555  -1.583  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.843   1.215   1.770  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.402  -0.485   1.543  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.288  -1.957   0.710  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.899  -2.578  -0.915  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.696   0.038   1.913  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.180   0.964   1.381  1.00  0.00           H  
HETATM   23  H9  UNL     1      -5.829  -0.022  -0.980  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.809   2.207   0.081  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   14   14
CONECT    5    6   17   18
CONECT    6    7
CONECT    7    8
CONECT    8    9   19   20
CONECT    9   10   10   13
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   14   24
END
Download

SMILES for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

C(SSCC1=CC=CO1)C1=CC=CO1
Download

INCHI for HMDB0029988 (Bis(2-furanylmethyl) disulfide)

InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Bis(2-furanylmethyl) disulphideGenerator
2,2'-(Dithiobis(methylene))bis-furanHMDB
2,2'-(Dithiobis(methylene))bisfuranHMDB
2,2'-(Dithiodimethylene)di-furanHMDB
2,2'-(Dithiodimethylene)difuranHMDB
2,2'-[Dithiobis(methylene)]bis-furanHMDB
2,2'-[Dithiobis(methylene)]bisfuranHMDB
2,2'-[Dithiobis(methylene)]bisfuran, 9ciHMDB
2-([(2-Furylmethyl)disulfanyl]methyl)furanHMDB
2-Difurfuryl disulfideHMDB
2-Furfuryl disulfideHMDB
Bis(2-furfuryl) disulfideHMDB
Bis(2-furfuryl)disulfideHMDB
Bis(2-furylmethyl) disulphideHMDB
Bis(2-furylmethyl)disulfideHMDB
Bis-(furylmethyl) disulfideHMDB
Bis-2-furfuryldisulphideHMDB
Bis-furfuryl disulfideHMDB
Di-2-furfuryl disulfideHMDB
Difurfuryl disulfideHMDB
DifurfuryldisulfideHMDB
FEMA 3146HMDB
Furfuryl disulfideHMDB
2-({[(furan-2-yl)methyl]disulphanyl}methyl)furanGenerator
Chemical FormulaC10H10O2S2
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
IUPAC Name2-({[(furan-2-yl)methyl]disulfanyl}methyl)furan
Traditional Name2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan
CAS Registry Number4437-20-1
SMILES
C(SSCC1=CC=CO1)C1=CC=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2
InChI KeyCBJPZHSWLMJQRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Dialkyldisulfide
  • Organic disulfide
  • Oxacycle
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point10 - 11 °CNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.030The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.044 g/LALOGPS
logP3.22ALOGPS
logP2.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.28 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.32 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.37431661259
DarkChem[M-H]-145.90831661259
DeepCCS[M+H]+146.87830932474
DeepCCS[M-H]-144.47130932474
DeepCCS[M-2H]-180.16230932474
DeepCCS[M+Na]+155.58730932474
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-145.732859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bis(2-furanylmethyl) disulfideC(SSCC1=CC=CO1)C1=CC=CO12286.5Standard polar33892256
Bis(2-furanylmethyl) disulfideC(SSCC1=CC=CO1)C1=CC=CO11694.5Standard non polar33892256
Bis(2-furanylmethyl) disulfideC(SSCC1=CC=CO1)C1=CC=CO11652.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-furanylmethyl) disulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-695c41cfbd193f9ee2db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bis(2-furanylmethyl) disulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 10V, Positive-QTOFsplash10-004i-0190000000-6513dfd7ccc2c0fe27812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 20V, Positive-QTOFsplash10-01t9-1970000000-54dc2e0918efabb6ff5b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 40V, Positive-QTOFsplash10-03yi-8900000000-1e716c0c77cceaca9d0e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 10V, Negative-QTOFsplash10-004i-0090000000-d789644f67b7bbc21aac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 20V, Negative-QTOFsplash10-03di-1910000000-c5a98e6d0877a6f503c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 40V, Negative-QTOFsplash10-01pc-9610000000-433edcf7998fe872054f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 10V, Positive-QTOFsplash10-004i-1950000000-705199837ef47f0e21f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 20V, Positive-QTOFsplash10-01q9-9710000000-a03ce2925906065ebc792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 40V, Positive-QTOFsplash10-001i-9100000000-d7bd21f6b85214e3f06f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 10V, Negative-QTOFsplash10-03di-0900000000-914fd82d32599c15e5e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 20V, Negative-QTOFsplash10-03di-2900000000-d90a11ec6203520f359e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bis(2-furanylmethyl) disulfide 40V, Negative-QTOFsplash10-02t9-9300000000-0c1cf1cfab4f950b5b962021-09-24Wishart LabView Spectrum
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 IDFDB001276
KNApSAcK IDNot Available
Chemspider ID19306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20499
PDB IDNot Available
ChEBI ID855724
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021291
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.. .