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Showing metabocard for Furfuryl 2-methyl-3-furyl disulfide (HMDB0032288)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:58 UTC
Update Date2022-03-07 02:53:18 UTC
HMDB IDHMDB0032288
Secondary Accession Numbers
  • HMDB32288
Metabolite Identification
Common NameFurfuryl 2-methyl-3-furyl disulfide
DescriptionFurfuryl 2-methyl-3-furyl disulfide, also known as (2-methylfuryl-3) furfuryl disulfide or 1-ethyltridecyl 2-furoate, 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. Based on a literature review very few articles have been published on Furfuryl 2-methyl-3-furyl disulfide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

  Mrv0541 05061306262D          

 14 15  0  0  0  0            999 V2000
   -3.4432    6.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    8.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    7.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    4.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.0730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.8980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

HMDB0032288
     RDKit          3D
Furfuryl 2-methyl-3-furyl disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7488   -0.7769    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3203    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    0.1853   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.4764   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.1423   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.3686   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.9435    0.7271 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.5833    1.7233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.4167    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.5481    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.2528   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -0.8594   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.3847    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    0.4233    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.8635    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.0268    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.7185    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.8994   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.2576   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    1.8875   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    2.2898    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.4046   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -1.5613   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.6289    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6  2  2  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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3D SDF for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

  Mrv0541 05061306262D          

 14 15  0  0  0  0            999 V2000
   -3.4432    6.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    8.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    7.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    4.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.0730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    6.8980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032288

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(SSCC2=CC=CO2)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3

> <INCHI_KEY>
FVCZDGBJCOHRKY-UHFFFAOYSA-N

> <FORMULA>
C10H10O2S2

> <MOLECULAR_WEIGHT>
226.315

> <EXACT_MASS>
226.012220944

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.05882031060648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.832001212333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7579969641587985

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
59.5529

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

HMDB0032288
     RDKit          3D
Furfuryl 2-methyl-3-furyl disulfide
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.7488   -0.7769    1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3203    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    0.1853   -0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.4764   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.1423   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.3686   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.9435    0.7271 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    0.5833    1.7233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.4167    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    0.5481    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.2528   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -0.8594   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7504   -0.3847    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    0.4233    0.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.8635    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -0.0268    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -1.7185    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    0.8994   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.2576   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    1.8875   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    2.2898    1.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.4046   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -1.5613   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.6289    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6  2  2  0
 14 10  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.427  11.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.263   6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.787   8.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.861  15.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.803   6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.368  15.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.033  10.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.107  13.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.033   9.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.700  13.646   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.138  14.164   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.279   8.121   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -3.367  11.336   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -3.367  12.876   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    5                                                       
CONECT    3    2    9                                                       
CONECT    4    6   10                                                       
CONECT    5    2   12                                                       
CONECT    6    4   11                                                       
CONECT    7    9   13                                                       
CONECT    8    1   10   11                                                  
CONECT    9    3    7   12                                                  
CONECT   10    4    8   14                                                  
CONECT   11    6    8                                                       
CONECT   12    5    9                                                       
CONECT   13    7   14                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

COMPND    HMDB0032288
HETATM    1  C1  UNL     1       3.749  -0.777   1.822  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.376  -0.320   0.468  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.169   0.185  -0.454  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.489   0.476  -1.532  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.171   0.142  -1.305  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.088  -0.369  -0.026  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.598  -0.944   0.727  1.00  0.00           S  
HETATM    8  S2  UNL     1      -0.465   0.583   1.723  1.00  0.00           S  
HETATM    9  C6  UNL     1      -1.658   1.417   0.669  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.792   0.548   0.265  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.934  -0.253  -0.828  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.184  -0.859  -0.747  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.750  -0.385   0.419  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.898   0.423   0.957  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.889  -0.864   2.499  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.442  -0.027   2.255  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.342  -1.718   1.761  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.828   0.899  -2.459  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.352   0.258  -1.999  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.180   1.888  -0.238  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.050   2.290   1.252  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.208  -0.405  -1.636  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.638  -1.561  -1.445  1.00  0.00           H  
HETATM   24  H10 UNL     1      -5.736  -0.629   0.836  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7
CONECT    7    8
CONECT    8    9
CONECT    9   10   20   21
CONECT   10   11   11   14
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
END
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SMILES for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

CC1=C(SSCC2=CC=CO2)C=CO1
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INCHI for HMDB0032288 (Furfuryl 2-methyl-3-furyl disulfide)

InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Furfuryl 2-methyl-3-furyl disulphideGenerator
(2-Methyl-3-furanyl) (2-furfuryl) disulfideHMDB
(2-Methylfuryl-3) furfuryl disulfideHMDB
1-Ethyltridecyl 2-furoateHMDB
2-Furancarboxylic acid, 3-pentadecyl esterHMDB
2-Furfuryl 2-methyl-3-furyl disulfideHMDB
2-Methyl-3-(2-furanylmethyldithio)furanHMDB
2-Methyl-3-furyl 2-furylmethyl disulphideHMDB
2-Methyl-3-[(2-furyl-methyl)dithio]furanHMDB
3-{[(furan-2-yl)methyl]disulphanyl}-2-methylfuranHMDB
Chemical FormulaC10H10O2S2
Average Molecular Weight226.315
Monoisotopic Molecular Weight226.012220944
IUPAC Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
Traditional Name3-[(furan-2-ylmethyl)disulfanyl]-2-methylfuran
CAS Registry Number109537-55-5
SMILES
CC1=C(SSCC2=CC=CO2)C=CO1
InChI Identifier
InChI=1S/C10H10O2S2/c1-8-10(4-6-11-8)14-13-7-9-3-2-5-12-9/h2-6H,7H2,1H3
InChI KeyFVCZDGBJCOHRKY-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
  • 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
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
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 IDFDB009456
KNApSAcK IDNot Available
Chemspider ID459073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526616
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .