NP-MRD: Showing NP-Card for Capsicoside E (NP0046491)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:04:06 UTC

Updated at

2022-03-17 20:04:06 UTC

NP-MRD ID

NP0046491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsicoside E

Description

N-Dodecane, also known as bihexyl or CH3-[CH2]10-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, N-dodecane is considered to be a hydrocarbon lipid molecule. N-Dodecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. N-Dodecane is an alkane tasting compound. Outside of the human body, N-Dodecane is found, on average, in the highest concentration within black walnuts. N-Dodecane has also been detected, but not quantified in, garden tomato (var.) And papaya. This could make N-dodecane a potential biomarker for the consumption of these foods. Capsicoside E was first documented in 2014 (PMID: 24493301). N-Dodecane, with regard to humans, has been found to be associated with the diseases such as asthma; N-dodecane has also been linked to the inborn metabolic disorder celiac disease.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 03131301422D          

105115  0  0  0  0            999 V2000
   -3.7420    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4564   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7420   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0275   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3130    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3130   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8841    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8841    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5448    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1697    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2592    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5461    3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8316    3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8316    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2606    2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1171    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    4.0283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5170    3.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5170    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8025    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0880    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0880    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0880    5.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2315    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2315    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    4.0283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6591    3.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6591    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9446    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2302    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2302    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2302    5.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2440   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2440   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5296    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8151   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8151   -0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8151   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9585   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9585    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1019   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1019   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3875    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6730   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6730   -0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6730   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8164   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8164    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875    1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3862   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3862   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6717   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9572   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9572   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572    1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 38  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  6  0  0  0
 14 28  1  1  0  0  0
  6 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 99  1  1  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  1  0  0  0
 33 39  1  6  0  0  0
 32 40  1  1  0  0  0
 37 41  1  6  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  1  0  0  0
 50 51  1  0  0  0  0
 45 52  1  6  0  0  0
 46 53  1  1  0  0  0
 47 54  1  6  0  0  0
 48 55  1  1  0  0  0
 58 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  1  0  0  0
 62 63  1  0  0  0  0
 57 64  1  6  0  0  0
 59 65  1  6  0  0  0
 60 76  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 66 72  1  6  0  0  0
 72 73  1  0  0  0  0
 67 74  1  1  0  0  0
 68 75  1  6  0  0  0
 69 76  1  1  0  0  0
 70 96  1  6  0  0  0
 81 75  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  6  0  0  0
 83 84  1  0  0  0  0
 78 85  1  1  0  0  0
 79 86  1  6  0  0  0
 80 87  1  1  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 88 93  1  0  0  0  0
 88 94  1  1  0  0  0
 94 95  1  0  0  0  0
 89 96  1  1  0  0  0
 90 97  1  1  0  0  0
 91 98  1  6  0  0  0
 92 99  1  1  0  0  0
  5100  1  6  0  0  0
  7101  1  6  0  0  0
 10102  1  1  0  0  0
 15103  1  6  0  0  0
 13104  1  6  0  0  0
 17105  1  6  0  0  0
M  END


  Mrv0541 03131301422D          

105115  0  0  0  0            999 V2000
   -3.7420    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4564   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7420   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0275   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3130    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3130   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5986    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8841    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8841    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5448    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1697    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2592    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5461    3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8316    3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8316    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2606    2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1171    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    4.0283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5170    3.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5170    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8025    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0880    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0880    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0880    5.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2315    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2315    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8025    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    4.0283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6591    3.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6591    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9446    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2302    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2302    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    4.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2302    5.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3736    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9446    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2440   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2440   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5296    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8151   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8151   -0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5296   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8151   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9585   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9585    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157    2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1019   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1019   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3875    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6730   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6730   -0.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6730   -2.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8164   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8164    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3875    1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3862   -0.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3862   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6717   -1.4079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9572   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9572   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    1.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572    1.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006    0.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428   -1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 38  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  6  0  0  0
 14 28  1  1  0  0  0
  6 29  1  1  0  0  0
  2 30  1  6  0  0  0
  3 99  1  1  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 38  1  1  0  0  0
 33 39  1  6  0  0  0
 32 40  1  1  0  0  0
 37 41  1  6  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 44 50  1  1  0  0  0
 50 51  1  0  0  0  0
 45 52  1  6  0  0  0
 46 53  1  1  0  0  0
 47 54  1  6  0  0  0
 48 55  1  1  0  0  0
 58 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  1  0  0  0
 62 63  1  0  0  0  0
 57 64  1  6  0  0  0
 59 65  1  6  0  0  0
 60 76  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 66 72  1  6  0  0  0
 72 73  1  0  0  0  0
 67 74  1  1  0  0  0
 68 75  1  6  0  0  0
 69 76  1  1  0  0  0
 70 96  1  6  0  0  0
 81 75  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 77 82  1  0  0  0  0
 77 83  1  6  0  0  0
 83 84  1  0  0  0  0
 78 85  1  1  0  0  0
 79 86  1  6  0  0  0
 80 87  1  1  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 88 93  1  0  0  0  0
 88 94  1  1  0  0  0
 94 95  1  0  0  0  0
 89 96  1  1  0  0  0
 90 97  1  1  0  0  0
 91 98  1  6  0  0  0
 92 99  1  1  0  0  0
  5100  1  6  0  0  0
  7101  1  6  0  0  0
 10102  1  1  0  0  0
 15103  1  6  0  0  0
 13104  1  6  0  0  0
 17105  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2

> <INCHI_IDENTIFIER>
InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1

> <INCHI_KEY>
PRHKAXKZWQKOLN-FFYBEAOXSA-N

> <FORMULA>
C64H106O35

> <MOLECULAR_WEIGHT>
1435.5054

> <EXACT_MASS>
1434.651465162

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
149.1208132147822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-7.155301695333334

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.00724773554619

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611856023593868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67862163453586

> <JCHEM_POLAR_SURFACE_AREA>
554.0500000000003

> <JCHEM_REFRACTIVITY>
323.21899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-13         0                                  
HETATM    1  C   UNK     0      -6.985   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.319  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.319  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.985  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.651  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.651  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.318   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.318  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.984  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.984  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.984   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.318   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.317   2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.650   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.650   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.017   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.017   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.317   4.235   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.351   2.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.351   4.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.684   5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.018   4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.352   5.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.685   4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.352   6.545   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.351   5.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.406   5.324   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.650   3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.651   1.155   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.652   0.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.017   6.545   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.686   6.545   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.353   7.315   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.019   6.545   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.019   5.005   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.353   4.235   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.686   5.005   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.685   7.315   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.353   8.855   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.020   7.315   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.020   4.235   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.353   2.695   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.686   1.925   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -25.765   7.519   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -27.098   6.749   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -27.098   5.209   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -25.765   4.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -24.431   5.209   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -24.431   6.749   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -25.765   9.059   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -24.431   9.829   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -28.432   7.519   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -28.432   4.439   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -25.765   2.899   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -23.097   4.439   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -20.430   7.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -21.764   6.749   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -21.764   5.209   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.430   4.439   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -19.096   5.209   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -19.096   6.749   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -20.430   9.059   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -19.096   9.829   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -23.097   7.519   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -20.430   2.899   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -17.789  -2.628   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -19.122  -1.858   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -19.122  -0.318   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -17.789   0.452   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -16.455  -0.318   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -16.455  -1.858   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -17.789  -4.168   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -16.455  -4.938   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -20.456  -2.628   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -20.456   0.452   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -17.763   4.439   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -23.123  -2.628   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -24.457  -1.858   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -24.457  -0.318   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -23.123   0.452   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -21.790  -0.318   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -21.790  -1.858   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -23.123  -4.168   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -21.790  -4.938   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -25.791  -2.628   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0     -25.791   0.452   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -23.123   1.992   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -12.454   0.452   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -13.788  -0.318   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -13.788  -1.858   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -12.454  -2.628   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -11.120  -1.858   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0     -11.120  -0.318   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -12.454   1.992   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -11.120   2.762   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -15.121   0.452   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -15.121  -2.628   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -12.454  -4.168   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -9.787  -2.628   0.000  0.00  0.00           O+0
HETATM  100  H   UNK     0      -5.651  -3.465   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.318  -1.155   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.984   1.155   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.650  -1.155   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.317   1.155   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.017   3.465   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4   99                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8  100                                             
CONECT    6    1    7    5   29                                             
CONECT    7    6   10   12  101                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7  102                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   18  104                                             
CONECT   14   11   13   15   28                                             
CONECT   15   10   16   14  103                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   13  105                                             
CONECT   18   13   20   27                                                  
CONECT   19   17   20                                                       
CONECT   20   18   19   21   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   38                                                       
CONECT   26   20   31                                                       
CONECT   27   18                                                            
CONECT   28   14                                                            
CONECT   29    6                                                            
CONECT   30    2                                                            
CONECT   31   26                                                            
CONECT   32   33   37   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   32   36   41                                                  
CONECT   38   25   34                                                       
CONECT   39   33                                                            
CONECT   40   32                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42                                                            
CONECT   44   45   49   50                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   44                                                       
CONECT   50   44   51                                                       
CONECT   51   50                                                            
CONECT   52   45                                                            
CONECT   53   46                                                            
CONECT   54   47                                                            
CONECT   55   48   58                                                       
CONECT   56   57   61   62                                                  
CONECT   57   56   58   64                                                  
CONECT   58   55   57   59                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   76                                                  
CONECT   61   60   56                                                       
CONECT   62   56   63                                                       
CONECT   63   62                                                            
CONECT   64   57                                                            
CONECT   65   59                                                            
CONECT   66   67   71   72                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   75                                                  
CONECT   69   68   70   76                                                  
CONECT   70   69   71   96                                                  
CONECT   71   70   66                                                       
CONECT   72   66   73                                                       
CONECT   73   72                                                            
CONECT   74   67                                                            
CONECT   75   68   81                                                       
CONECT   76   60   69                                                       
CONECT   77   78   82   83                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   86                                                  
CONECT   80   79   81   87                                                  
CONECT   81   75   80   82                                                  
CONECT   82   81   77                                                       
CONECT   83   77   84                                                       
CONECT   84   83                                                            
CONECT   85   78                                                            
CONECT   86   79                                                            
CONECT   87   80                                                            
CONECT   88   89   93   94                                                  
CONECT   89   88   90   96                                                  
CONECT   90   89   91   97                                                  
CONECT   91   90   92   98                                                  
CONECT   92   91   93   99                                                  
CONECT   93   92   88                                                       
CONECT   94   88   95                                                       
CONECT   95   94                                                            
CONECT   96   70   89                                                       
CONECT   97   90                                                            
CONECT   98   91                                                            
CONECT   99    3   92                                                       
CONECT  100    5                                                            
CONECT  101    7                                                            
CONECT  102   10                                                            
CONECT  103   15                                                            
CONECT  104   13                                                            
CONECT  105   17                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  230    0
END

View in JSmol

Synonyms

Value	Source
Bihexyl	ChEBI
CH3-[CH2]10-CH3	ChEBI
Dihexyl	ChEBI
Dodekan	ChEBI
Adakane 12	HMDB
Dodecane	HMDB
Duodecane	HMDB
26-O-beta-D-Glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-D-glucopyranosyl(1->3)-beta-D-glucopyranosyl(1->2)-[beta-D-glucopyranosyl(1->3)]-beta-D-glucopyranosyl(1->4)-beta-D-galactopyranoside	HMDB

Chemical Formula

C₆₄H₁₀₆O₃₅

Average Mass

1435.5054 Da

Monoisotopic Mass

1434.65147 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)but-3-en-1-yl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

446290-90-0

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2

InChI Identifier

InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1

InChI Key

PRHKAXKZWQKOLN-FFYBEAOXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:28817 )
Hydrocarbons (C08374 )
Hydrocarbons (LMFA11000004 )
an alkane (CPD-9290 )

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	-1.6	ALOGPS
logP	-7.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	554.05 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	323.22 m³·mol⁻¹	ChemAxon
Polarizability	149.12 Å³	ChemAxon
Number of Rings	11	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

HMDB0031444

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Dodecane

METLIN ID

Not Available

PubChem Compound

8182

PDB ID

Not Available

ChEBI ID

28817

Good Scents ID

Not Available

References

General References

Suneesh AS, Ashok Kumar GV, Gururaj K, Venkatesan KA, Valsa Kumar MC, Vasudeva Rao PR: Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane. J Mol Model. 2014 Feb;20(2):2068. doi: 10.1007/s00894-014-2068-0. Epub 2014 Feb 4. [PubMed:24493301 ]

Showing NP-Card for Capsicoside E (NP0046491)

MOL for NP0046491 (Capsicoside E)

3D MOL for NP0046491 (Capsicoside E)

3D SDF for NP0046491 (Capsicoside E)

3D-SDF for NP0046491 (Capsicoside E)

PDB for NP0046491 (Capsicoside E)

3D PDB for NP0046491 (Capsicoside E)

SMILES for NP0046491 (Capsicoside E)

INCHI for NP0046491 (Capsicoside E)

Structure for NP0046491 (Capsicoside E)

3D Structure for NP0046491 (Capsicoside E)