NP-MRD: Showing NP-Card for Trigofoenoside D (NP0049422)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 21:12:18 UTC

Updated at

2022-03-17 21:12:18 UTC

NP-MRD ID

NP0049422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trigofoenoside D

Description

Ethyl 1-(ethylthio)ethyl disulfide, also known as 5-methyl-3,4,6-trithiaoctane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl 1-(ethylthio)ethyl disulfide is possibly neutral. Outside of the human body, Ethyl 1-(ethylthio)ethyl disulfide has been detected, but not quantified in, fruits. Trigofoenoside D is found in Costus speciosus , Dioscora parviflora, Dioscorea collettii, Dioscorea futschauensis , Dioscorea gracillima, Dioscorea spongiosa, Dioscorea tokoro, Dioscorea zingiberensis, Dracaena cochinchinensis, Paris polyphylla, Solanum lasiocarpum, Solanum sodomaeum and Tribulus terrestris . This could make ethyl 1-(ethylthio)ethyl disulfide a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241207452D          

 74 82  0  0  0  0            999 V2000
    3.0598    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -2.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 57  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 59  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 50 61  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 61  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 70  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 72  1  0  0  0  0
 67 68  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 74  1  0  0  0  0
 72 73  1  0  0  0  0
M  END


  Mrv0541 02241207452D          

 74 82  0  0  0  0            999 V2000
    3.0598    2.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    0.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3326   -2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6681   -2.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -1.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -3.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -1.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    1.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -0.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102   -0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    3.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    0.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6681    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9531    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5247    3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 57  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 59  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 50 51  1  0  0  0  0
 50 61  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 61  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 70  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 72  1  0  0  0  0
 67 68  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 74  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3

> <INCHI_KEY>
GMCGZPQYTRHQRU-UHFFFAOYSA-N

> <FORMULA>
C51H84O23

> <MOLECULAR_WEIGHT>
1065.1989

> <EXACT_MASS>
1064.540338994

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
114.75751758921342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.2708307343333334

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962239233654989

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508065231792068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542457935767

> <JCHEM_POLAR_SURFACE_AREA>
366.29

> <JCHEM_REFRACTIVITY>
251.8855000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.712   3.933   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.391   2.429   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.923   2.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.549   0.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.082   0.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.985   1.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.445   0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.445  -1.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.776  -0.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.111  -1.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.111  -2.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.776  -3.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.445  -2.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.110  -3.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.225  -2.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.225  -1.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.110  -0.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.110   1.182   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.225   1.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.556   1.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.718   2.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.451   4.369   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.928   2.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.022   1.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.928   0.412   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.391   0.889   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.022  -0.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.556  -0.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.708  -0.707   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.238  -0.869   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.864  -2.275   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.396  -2.437   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.022  -3.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.554  -4.005   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.180  -5.411   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.428  -3.361   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.960  -3.520   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.586  -4.929   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.119  -5.088   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.745  -6.495   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.680  -6.174   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.443  -3.438   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.778  -2.668   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.112  -3.438   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.444  -2.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.779  -3.438   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.111  -2.668   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.376   1.875   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.711   2.645   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.711   4.185   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.376   4.955   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.558   5.175   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.377   4.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.377   2.645   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.045   1.875   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.045  -0.127   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.778  -1.128   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.112  -0.358   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.444  -1.128   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -11.779  -0.358   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.012   4.837   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.012   6.495   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.112   1.182   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.845   2.183   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -12.179   1.413   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -13.511   2.183   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -14.846   1.413   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -16.180   2.183   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.513   4.493   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -10.845   3.723   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.179   4.493   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -13.511   3.723   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -14.846   4.493   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -12.179   6.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24   28                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    2   22   24                                                  
CONECT   24   20   23   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26    2   25                                                       
CONECT   27   25   28                                                       
CONECT   28   16   20   27                                                  
CONECT   29    5   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   11   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   59                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   48   50   55                                                  
CONECT   50   49   51   61                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   49   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   43   56   58                                                  
CONECT   58   57   59   63                                                  
CONECT   59   45   58   60                                                  
CONECT   60   59                                                            
CONECT   61   50   53   62                                                  
CONECT   62   61                                                            
CONECT   63   58   64                                                       
CONECT   64   63   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   72                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   70                                                            
CONECT   70   64   69   71                                                  
CONECT   71   70   72   74                                                  
CONECT   72   66   71   73                                                  
CONECT   73   72                                                            
CONECT   74   71                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 1-(ethylthio)ethyl disulphide	Generator
5-Methyl-3,4,6-trithiaoctane	HMDB

Chemical Formula

C₅₁H₈₄O₂₃

Average Mass

1065.1989 Da

Monoisotopic Mass

1064.54034 Da

IUPAC Name

2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

99664-39-8

SMILES

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3

InChI Key

GMCGZPQYTRHQRU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Costus speciosus	Plant	KNApSAcK
Dioscora parviflora	-	KNApSAcK
Dioscorea collettii	LOTUS Database	35616633
Dioscorea futschauensis	Plant	KNApSAcK
Dioscorea gracillima	Plant	KNApSAcK
Dioscorea spongiosa	Plant	KNApSAcK
Dioscorea tokoro	Plant	KNApSAcK
Dioscorea zingiberensis	Plant	KNApSAcK
Dracaena cochinchinensis	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Solanum indicum	LOTUS Database	35616633
Solanum sodomaeum	Plant	KNApSAcK
Tribulus terrestris	Plant	KNApSAcK
Trigonella foenum-graecum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	366.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	251.89 m³·mol⁻¹	ChemAxon
Polarizability	114.76 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033055

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011048

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15109870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trigofoenoside D (NP0049422)

MOL for NP0049422 (Trigofoenoside D)

3D MOL for NP0049422 (Trigofoenoside D)

3D SDF for NP0049422 (Trigofoenoside D)

3D-SDF for NP0049422 (Trigofoenoside D)

PDB for NP0049422 (Trigofoenoside D)

3D PDB for NP0049422 (Trigofoenoside D)

SMILES for NP0049422 (Trigofoenoside D)

INCHI for NP0049422 (Trigofoenoside D)

Structure for NP0049422 (Trigofoenoside D)

3D Structure for NP0049422 (Trigofoenoside D)