NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate (NP0186424)

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Record Information

Version

2.0

Created at

2022-09-04 02:16:29 UTC

Updated at

2022-09-04 02:16:29 UTC

NP-MRD ID

NP0186424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Description

Trans-delta-Viniferin 3'''-glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Trans-delta-Viniferin 3'''-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trans-delta-Viniferin 3'''-glucoside has been detected, but not quantified in, alcoholic beverages and fruits. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate is found in Passiflora edulis. This could make trans-delta-viniferin 3'''-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209062D          

 49 54  0  0  0  0            999 V2000
   -3.8116    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    3.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    3.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.0347    0.0000 O   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
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
    7.1981   -2.6745    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -1.4746    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159   -1.4123    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225   -0.1828    0.6664 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6676   -0.0175    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372    0.9991    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4807    2.2189    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   -0.3677   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.8244   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.5772   -1.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9771    0.2766   -2.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.4490   -1.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2729   -0.6073   -2.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9792   -1.1250   -3.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.7024   -2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -1.0559   -0.7631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7115   -2.2312    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.3233   -0.9015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8571   -0.0909   -2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798    0.0971   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.5103   -1.5980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6247    1.8277   -0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4404    1.2098    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    1.0127   -0.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8362    1.8169   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.9906    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.3311   -0.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7980   -1.1263    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    3.3688   -0.4608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2144    3.8241    0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822    4.0321   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    3.1480   -0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1409    3.8572   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    1.9444   -1.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3876    2.5030   -2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.9695   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382    0.5940   -1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    0.3936    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -0.5434    0.7143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6909   -0.0937    1.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -0.7803    1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9613   -0.1888    2.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1831   -0.8388    2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912   -2.2183    1.9441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8525   -2.9282    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301   -2.8302    1.2177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1738   -4.0018    1.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515   -1.8907    1.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6516   -2.3629   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   -3.5199    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -2.3808    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -3.0210    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -1.6788   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750   -0.8849    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729   -2.4810    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1377   -1.0639    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -0.6303    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.8995   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292    0.9899    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744    2.3353    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -1.2157   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8807    1.6792   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    1.2048    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    1.6027   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    0.8674   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2452   -0.7748   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7999    0.3104   -2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.1298   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -2.4977   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -2.1907   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -1.9194    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -2.9106   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -2.8504    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -0.9724   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7834    4.3257   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3456    4.2952    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2228    3.2061   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    2.9812   -3.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5739   -0.6820   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828   -0.7256    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5952   -0.1723    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    0.8951    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8719   -0.2214    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022   -2.3204    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4491   -3.0580    2.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
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 10 65  1  6
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 11 67  1  0
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 13 70  1  6
 14 71  1  0
 15 72  1  0
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 17 74  1  0
 17 75  1  0
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 18 77  1  1
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 20 81  1  0
 21 82  1  6
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 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  6
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  1
 33 97  1  0
 35 98  1  0
 35 99  1  0
 35100  1  0
 39101  1  6
 41102  1  6
 42103  1  0
 42104  1  0
 43105  1  0
 44106  1  1
 45107  1  0
 46108  1  6
 47109  1  0
 48110  1  1
 49111  1  0
M  END


  Mrv0541 02241209062D          

 49 54  0  0  0  0            999 V2000
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   -1.6719   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5307    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    3.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    3.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    3.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    3.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    4.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -4.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -3.0347    0.0000 O   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
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
 22 26  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 49  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3

> <INCHI_KEY>
AJYLEJBHVLQJTI-UHFFFAOYSA-N

> <FORMULA>
C37H62O12

> <MOLECULAR_WEIGHT>
698.881

> <EXACT_MASS>
698.424127448

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
76.8409154837401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.1893984010000009

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.061968336884608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178663675492725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593239526548

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
176.17040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <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  C   UNK     0      -7.115   2.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.115   0.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.783  -0.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.453   0.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.453   2.138   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.783   2.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.121  -0.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.791   0.598   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.791   2.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.121   2.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.464   2.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.464   4.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.791   5.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.121   4.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.991   2.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.887   3.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.991   4.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.468   6.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.133   7.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.957   6.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.291   5.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.780   6.396   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.115   5.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.450   6.396   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.115   4.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.780   7.936   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.291   8.334   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.868   7.485   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.427   3.673   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.464   5.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.464   1.365   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.453   3.673   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.783   4.438   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.450  -0.172   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.013  -1.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.553  -1.507   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.473  -1.507   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.411  -2.995   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.641  -4.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.411  -5.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.641  -6.999   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.101  -6.999   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.331  -5.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.101  -4.330   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.791  -5.665   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.021  -4.330   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.331  -8.334   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.411  -8.334   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.951  -5.665   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   32                                             
CONECT    6    1    5   33                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   32                                             
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   28                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28   22                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    5   10                                                       
CONECT   33    6                                                            
CONECT   34    2                                                            
CONECT   35    3   37   38                                                  
CONECT   36    3                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   39   43                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
trans-Δ-viniferin 3'''-glucoside	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid	Generator

Chemical Formula

C₃₇H₆₂O₁₂

Average Mass

698.8810 Da

Monoisotopic Mass

698.42413 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3

InChI Key

AJYLEJBHVLQJTI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Passiflora edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Phenolic glycoside
Stilbene
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.84	ALOGPS
logP	0.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.17 m³·mol⁻¹	ChemAxon
Polarizability	76.84 Å³	ChemAxon
Number of Rings	6	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

HMDB0036367

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015245

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

131751975

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate (NP0186424)

MOL for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D MOL for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D SDF for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D-SDF for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

PDB for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D PDB for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

SMILES for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

INCHI for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

Structure for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)

3D Structure for NP0186424 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-(5,6-dihydroxy-5-isopropylhexan-2-yl)-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate)