NP-MRD: Showing NP-Card for multifidoside C (NP0033538)

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Record Information

Version

2.0

Created at

2021-06-20 17:31:59 UTC

Updated at

2021-06-30 00:03:22 UTC

NP-MRD ID

NP0033538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multifidoside C

Provided By

JEOL Database JEOL Logo

Description

Multifidoside C belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. multifidoside C is found in Pieris multifida Poir. and Pteris multifida. multifidoside C was first documented in 2008 (Ge, X., et al.). Based on a literature review very few articles have been published on Multifidoside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119323D          

 72 75  0  0  0  0            999 V2000
    3.9162    3.9124   -3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    3.8825   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.0320   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    4.0471   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.9204   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.7486   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.6434   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.7269   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5044   -4.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2976    2.0390   -5.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3489    1.2077   -4.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.1654   -4.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.9940   -4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.8212   -3.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106    0.0461   -3.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1783   -0.5599   -4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.2987   -2.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880   -0.6647   -0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0558    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8798    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.3184    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.3978    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1233    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.2024    4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.9862    5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3136    5.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.5720    6.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.3949    5.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.1777    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.9298   -2.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -0.6564   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.4297   -3.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7346   -1.3969   -3.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    4.0065    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    3.9959    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    4.1117    1.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2002    5.3054    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    4.2194    0.8476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8083    4.7290   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    4.0830   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.9610   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    4.1472   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.9331   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.2732   -3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    4.6249   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1283   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    3.8647   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.7007   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9471   -6.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.4229   -5.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.8257   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.0408   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.1525   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.8115   -5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.7937   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.1541    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2587    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.2223    3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.8378    5.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2698    7.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.4046    5.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.0346    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -2.0229   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.1649   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.4846   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.5946   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    3.1864    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    5.4042    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    6.2380    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    5.1935    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    3.4266    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    5.1892    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 32 33  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  1  0  0  0  0
 12 32  1  0  0  0  0
 25 26  2  0  0  0  0
  8  2  2  0  0  0  0
 32 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 26 28  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
 30 17  1  0  0  0  0
 28 29  2  0  0  0  0
 17 14  1  0  0  0  0
 29 23  1  0  0  0  0
 14 13  1  0  0  0  0
  4 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  5  1  0  0  0  0
 23 24  2  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
 34 35  2  0  0  0  0
 30 31  1  0  0  0  0
 36 37  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 12 50  1  6  0  0  0
 17 55  1  6  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 32 65  1  1  0  0  0
 33 66  1  0  0  0  0
 15 52  1  0  0  0  0
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 14 51  1  1  0  0  0
 25 59  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 24 58  1  0  0  0  0
 27 60  1  0  0  0  0
 22 57  1  0  0  0  0
 21 56  1  0  0  0  0
 16 54  1  0  0  0  0
  3 42  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 36 67  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.9162    3.9124   -3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    3.8825   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.0320   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    4.0471   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.9204   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.7486   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3933    3.7269   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5044   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.0390   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    1.2077   -4.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.1654   -4.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.9940   -4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0880   -0.6647   -0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0558    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8798    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.3184    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.3978    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1233    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.2024    4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.9862    5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3136    5.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6838    3.4266    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    5.1892    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 67  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END


  Mrv1652306202119323D          

 72 75  0  0  0  0            999 V2000
    3.9162    3.9124   -3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    3.8825   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.0320   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    4.0471   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.9204   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.7486   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.6434   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.7269   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5044   -4.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2976    2.0390   -5.2750 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3489    1.2077   -4.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.1654   -4.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.9940   -4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.8212   -3.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106    0.0461   -3.5760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1783   -0.5599   -4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.2987   -2.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880   -0.6647   -0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0558    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8798    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.3184    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.3978    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1233    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.2024    4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.9862    5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3136    5.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.5720    6.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.3949    5.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.1777    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.9298   -2.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -0.6564   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.4297   -3.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7346   -1.3969   -3.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    4.0065    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    3.9959    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    4.1117    1.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2002    5.3054    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    4.2194    0.8476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8083    4.7290   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    4.0830   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.9610   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    4.1472   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.9331   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.2732   -3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    4.6249   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1283   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    3.8647   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.7007   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9471   -6.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.4229   -5.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.8257   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.0408   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.1525   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.8115   -5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.7937   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.1541    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2587    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.2223    3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.8378    5.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2698    7.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.4046    5.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.0346    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -2.0229   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.1649   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.4846   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.5946   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    3.1864    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    5.4042    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    6.2380    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    5.1935    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    3.4266    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    5.1892    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0  0  0  0
 32 33  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 15 16  1  0  0  0  0
 12 32  1  0  0  0  0
 25 26  2  0  0  0  0
  8  2  2  0  0  0  0
 32 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 26 28  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  5  4  1  0  0  0  0
 30 17  1  0  0  0  0
 28 29  2  0  0  0  0
 17 14  1  0  0  0  0
 29 23  1  0  0  0  0
 14 13  1  0  0  0  0
  4 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34  5  1  0  0  0  0
 23 24  2  0  0  0  0
  6  7  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
 23 22  1  0  0  0  0
 34 35  2  0  0  0  0
 30 31  1  0  0  0  0
 36 37  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 12 50  1  6  0  0  0
 17 55  1  6  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 32 65  1  1  0  0  0
 33 66  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 14 51  1  1  0  0  0
 25 59  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 24 58  1  0  0  0  0
 27 60  1  0  0  0  0
 22 57  1  0  0  0  0
 21 56  1  0  0  0  0
 16 54  1  0  0  0  0
  3 42  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 36 67  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])C3=C(C([H])=C4C(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])=C3C([H])([H])[H])C([H])([H])[H])O[C@]2([H])C([H])([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O9/c1-15-12-19-13-16(2)25(33)24(19)17(3)21(15)10-11-36-29-27(35)26(34)28(22(14-30)37-29)38-23(32)9-6-18-4-7-20(31)8-5-18/h4-9,12,16,22,26-31,34-35H,10-11,13-14H2,1-3H3/b9-6+/t16-,22-,26-,27-,28-,29-/m1/s1

> <INCHI_KEY>
DGOOMWFMTZLGGS-PBRNXLBUSA-N

> <FORMULA>
C29H34O9

> <MOLECULAR_WEIGHT>
526.582

> <EXACT_MASS>
526.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.08553984652961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{2-[(2R)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethoxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.8871862486666657

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.269988199943814

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397999264247579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981807563999072

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
139.91540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.9162    3.9124   -3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    3.8825   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.0320   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    4.0471   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.9204   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.7486   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.6434   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.7269   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5044   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.0390   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    1.2077   -4.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.1654   -4.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.9940   -4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.8212   -3.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106    0.0461   -3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.5599   -4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.2987   -2.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880   -0.6647   -0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0558    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8798    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.3184    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.3978    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1233    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.2024    4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.9862    5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3136    5.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.5720    6.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.3949    5.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.1777    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.9298   -2.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -0.6564   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.4297   -3.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7346   -1.3969   -3.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    4.0065    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    3.9959    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    4.1117    1.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2002    5.3054    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    4.2194    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    4.7290   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    4.0830   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.9610   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    4.1472   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.9331   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.2732   -3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    4.6249   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1283   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    3.8647   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.7007   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9471   -6.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.4229   -5.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.8257   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.0408   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.1525   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.8115   -5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.7937   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.1541    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2587    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.2223    3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.8378    5.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2698    7.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.4046    5.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.0346    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -2.0229   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.1649   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.4846   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.5946   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    3.1864    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    5.4042    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    6.2380    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    5.1935    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    3.4266    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    5.1892    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 32 33  1  0
 21 19  1  0
 19 18  1  0
 19 20  2  0
 15 16  1  0
 12 32  1  0
 25 26  2  0
  8  2  2  0
 32 30  1  0
  2  3  1  0
  3  4  2  0
 26 28  1  0
  5  6  2  0
  6  8  1  0
  5  4  1  0
 30 17  1  0
 28 29  2  0
 17 14  1  0
 29 23  1  0
 14 13  1  0
  4 38  1  0
 38 36  1  0
 36 34  1  0
 34  5  1  0
 23 24  2  0
  6  7  1  0
 24 25  1  0
  8  9  1  0
 13 12  1  0
  9 10  1  0
 26 27  1  0
 10 11  1  0
 17 18  1  0
  2  1  1  0
 23 22  1  0
 34 35  2  0
 30 31  1  0
 36 37  1  0
 12 11  1  0
 14 15  1  0
 12 50  1  6
 17 55  1  6
 30 63  1  6
 31 64  1  0
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 33 66  1  0
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 14 51  1  1
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 16 54  1  0
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 36 67  1  1
  7 43  1  0
  7 44  1  0
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  9 46  1  0
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 10 48  1  0
 10 49  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.916   3.912  -3.851  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.738   3.882  -2.908  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.006   4.032  -1.535  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.958   4.047  -0.634  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.651   3.920  -1.083  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.323   3.749  -2.432  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.128   3.643  -2.816  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.393   3.727  -3.370  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.130   3.504  -4.856  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.298   2.039  -5.275  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.349   1.208  -4.600  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.751  -0.165  -4.574  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.412  -0.994  -4.476  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.183  -0.821  -3.272  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.411   0.046  -3.576  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.178  -0.560  -4.618  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.380  -0.299  -2.065  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.088  -0.665  -0.862  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.770   0.056   0.242  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.129   0.880   0.320  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.692  -0.318   1.327  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.706   0.398   2.461  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.614   0.123   3.580  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.218   1.202   4.241  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.072   0.986   5.326  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.313  -0.314   5.757  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.138  -0.572   6.811  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.712  -1.395   5.124  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.860  -1.178   4.039  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.015  -0.930  -2.146  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.866  -0.656  -1.021  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.736  -0.430  -3.406  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.735  -1.397  -3.774  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.224   4.006   0.096  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.443   3.996   0.067  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.618   4.112   1.353  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.200   5.305   2.196  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.066   4.219   0.848  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.808   4.729  -4.571  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.856   4.083  -3.314  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.017   2.961  -4.379  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.027   4.147  -1.177  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.649   2.933  -2.165  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.287   3.273  -3.829  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.606   4.625  -2.737  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.810   4.128  -5.447  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.134   3.865  -5.130  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.319   1.701  -5.077  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.120   1.947  -6.353  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.220  -0.423  -5.531  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.561  -1.826  -3.038  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.128   1.041  -3.926  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.054   0.153  -2.698  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.531  -0.812  -5.306  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.301   0.794  -2.106  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.358  -1.154   1.151  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.052   1.259   2.581  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.037   2.222   3.906  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.535   1.838   5.814  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.493   0.270   7.140  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.902  -2.405   5.477  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.385  -2.035   3.568  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.922  -2.023  -2.165  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.550   0.165  -0.586  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.293   0.485  -3.171  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.224  -1.595  -2.951  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.495   3.186   1.927  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.844   5.404   3.076  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.254   6.238   1.623  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.833   5.194   2.542  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.684   3.427   1.283  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.517   5.189   1.086  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    8    3    1                                                  
CONECT    3    2    4   42                                                  
CONECT    4    3    5   38                                                  
CONECT    5    6    4   34                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   43   44   45                                             
CONECT    8    2    6    9                                                  
CONECT    9    8   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12                                                       
CONECT   12   32   13   11   50                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   51                                             
CONECT   15   16   14   52   53                                             
CONECT   16   15   54                                                       
CONECT   17   30   14   18   55                                             
CONECT   18   19   17                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   29   24   22                                                  
CONECT   24   23   25   58                                                  
CONECT   25   26   24   59                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   60                                                       
CONECT   28   26   29   61                                                  
CONECT   29   28   23   62                                                  
CONECT   30   32   17   31   63                                             
CONECT   31   30   64                                                       
CONECT   32   33   12   30   65                                             
CONECT   33   32   66                                                       
CONECT   34   36    5   35                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37   67                                             
CONECT   37   36   68   69   70                                             
CONECT   38    4   36   71   72                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
    3.9162    3.9124   -3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    3.8825   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.0320   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    4.0471   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    3.9204   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    3.7486   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    3.6434   -2.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    3.7269   -3.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.5044   -4.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    2.0390   -5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    1.2077   -4.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.1654   -4.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4119   -0.9940   -4.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -0.8212   -3.2715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4106    0.0461   -3.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.5599   -4.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -0.2987   -2.0649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880   -0.6647   -0.8619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.0558    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    0.8798    0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -0.3184    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    0.3978    2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1233    3.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180    1.2024    4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.9862    5.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -0.3136    5.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378   -0.5720    6.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.3949    5.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.1777    4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.9298   -2.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -0.6564   -1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.4297   -3.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7346   -1.3969   -3.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    4.0065    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432    3.9959    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    4.1117    1.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2002    5.3054    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    4.2194    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    4.7290   -4.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    4.0830   -3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.9610   -4.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    4.1472   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.9331   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.2732   -3.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    4.6249   -2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    4.1283   -5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    3.8647   -5.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.7007   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202    1.9471   -6.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.4229   -5.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -1.8257   -3.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.0408   -3.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.1525   -2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.8115   -5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    0.7937   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.1541    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    1.2587    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.2223    3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    1.8378    5.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    0.2698    7.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.4046    5.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -2.0346    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -2.0229   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.1649   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    0.4846   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -1.5946   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    3.1864    1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    5.4042    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    6.2380    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8331    5.1935    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    3.4266    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    5.1892    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  2  0
 32 33  1  0
 21 19  1  0
 19 18  1  0
 19 20  2  0
 15 16  1  0
 12 32  1  0
 25 26  2  0
  8  2  2  0
 32 30  1  0
  2  3  1  0
  3  4  2  0
 26 28  1  0
  5  6  2  0
  6  8  1  0
  5  4  1  0
 30 17  1  0
 28 29  2  0
 17 14  1  0
 29 23  1  0
 14 13  1  0
  4 38  1  0
 38 36  1  0
 36 34  1  0
 34  5  1  0
 23 24  2  0
  6  7  1  0
 24 25  1  0
  8  9  1  0
 13 12  1  0
  9 10  1  0
 26 27  1  0
 10 11  1  0
 17 18  1  0
  2  1  1  0
 23 22  1  0
 34 35  2  0
 30 31  1  0
 36 37  1  0
 12 11  1  0
 14 15  1  0
 12 50  1  6
 17 55  1  6
 30 63  1  6
 31 64  1  0
 32 65  1  1
 33 66  1  0
 15 52  1  0
 15 53  1  0
 14 51  1  1
 25 59  1  0
 28 61  1  0
 29 62  1  0
 24 58  1  0
 27 60  1  0
 22 57  1  0
 21 56  1  0
 16 54  1  0
  3 42  1  0
 38 71  1  0
 38 72  1  0
 36 67  1  1
  7 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₉

Average Mass

526.5820 Da

Monoisotopic Mass

526.22028 Da

IUPAC Name

(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{2-[(2R)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethoxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])C3=C(C([H])=C4C(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])=C3C([H])([H])[H])C([H])([H])[H])O[C@]2([H])C([H])([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H34O9/c1-15-12-19-13-16(2)25(33)24(19)17(3)21(15)10-11-36-29-27(35)26(34)28(22(14-30)37-29)38-23(32)9-6-18-4-7-20(31)8-5-18/h4-9,12,16,22,26-31,34-35H,10-11,13-14H2,1-3H3/b9-6+/t16-,22-,26-,27-,28-,29-/m1/s1

InChI Key

DGOOMWFMTZLGGS-PBRNXLBUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pieris multifida Poir.	Plant	KNApSAcK
Pteris multifida	JEOL database	Ge, X., et al, J. Nat. Prod. 71, 227 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
Indanone
O-glycosyl compound
Indane
Aryl alkyl ketone
Aryl ketone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aldehyde
Alcohol
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	2.55	ALOGPS
logP	3.89	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.92 m³·mol⁻¹	ChemAxon
Polarizability	55.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23314588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24800715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ge, X., et al. (2008). Ge, X., et al, J. Nat. Prod. 71, 227 (2008) . J. Nat. Prod..

Showing NP-Card for multifidoside C (NP0033538)

MOL for NP0033538 (multifidoside C)

3D MOL for NP0033538 (multifidoside C)

3D SDF for NP0033538 (multifidoside C)

3D-SDF for NP0033538 (multifidoside C)

PDB for NP0033538 (multifidoside C)

3D PDB for NP0033538 (multifidoside C)

SMILES for NP0033538 (multifidoside C)

INCHI for NP0033538 (multifidoside C)

Structure for NP0033538 (multifidoside C)

3D Structure for NP0033538 (multifidoside C)