NP-MRD: Showing NP-Card for sarmenoside V (NP0041547)

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Record Information

Version

2.0

Created at

2021-06-20 23:26:04 UTC

Updated at

2021-06-30 00:16:07 UTC

NP-MRD ID

NP0041547

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sarmenoside V

Provided By

JEOL Database JEOL Logo

Description

sarmenoside V is found in Sedum sarmentosum (Crassulaseae). sarmenoside V was first documented in 2012 (Morikawa, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101263D          

 82 86  0  0  0  0            999 V2000
    1.7132   -6.2266   -3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -5.2738   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.0194   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.6045   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2832   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.8306   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.7428   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.0815   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.1531   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.9092   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    3.1813   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    3.9764   -2.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3992    3.9247   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    4.6721   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9134    4.4125   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3039    3.0388   -1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.1601   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4460    6.9443   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    6.3440   -2.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2715    7.7184   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    5.4279   -2.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0677    5.5623   -3.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.3794   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.1437   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.2852    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.5755   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.8191    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.3288    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -2.3836   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.4085    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -2.9755    1.8695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2955   -1.5977    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -1.1624    3.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0077    0.3396    3.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2255    1.0908    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    1.6662    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    2.4686    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.5755    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.9631    3.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2977   -1.5940    5.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.4556    3.6777 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7597   -4.2005    4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -3.8802    2.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6917   -5.2640    2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.3788   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.7882   -2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -3.0987   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -3.4778   -2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -6.4330   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -7.1602   -3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -5.8996   -3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -4.2860   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    1.5193   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    3.6178   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.2949   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    4.6359    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    5.0124   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.5314   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    6.5392   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    7.8308   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    6.1582   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    7.7445   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    5.7609   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    4.9035   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    1.9515   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.1635    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.1447    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.3088    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6705    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.5754    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    3.2244    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    1.8089    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.9820    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.7703    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -2.2691    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -3.6929    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.1343    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2849   -5.4725    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.3510   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.0912   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -4.4151   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 21  1  0  0  0  0
 29 30  1  0  0  0  0
 10 11  1  0  0  0  0
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 24 25  1  0  0  0  0
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  6  5  1  0  0  0  0
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 17 14  1  0  0  0  0
  4  3  2  0  0  0  0
  8  9  2  0  0  0  0
  3 47  1  0  0  0  0
 26 24  2  0  0  0  0
 47 46  2  0  0  0  0
 24 23  1  0  0  0  0
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 23 10  2  0  0  0  0
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 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 26  8  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 31 43  1  0  0  0  0
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 39 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
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  6 29  2  0  0  0  0
 34 35  1  0  0  0  0
 29 27  1  0  0  0  0
 35 36  1  0  0  0  0
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 12 11  1  0  0  0  0
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 37 73  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.7132   -6.2266   -3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -5.2738   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.0194   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.6045   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2832   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.8306   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.7428   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.0815   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.1531   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.9092   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    3.1813   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    3.9764   -2.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3992    3.9247   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    4.6721   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9134    4.4125   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.0388   -1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.1601   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8552    6.3440   -2.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2715    7.7184   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    5.4279   -2.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0677    5.5623   -3.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.3794   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.1437   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.2852    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.5755   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.8191    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4382   -3.4085    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -2.9755    1.8695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2955   -1.5977    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -1.1624    3.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0077    0.3396    3.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.0908    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0257    1.5755    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.9631    3.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2977   -1.5940    5.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.4556    3.6777 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4794   -3.0987   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -3.4778   -2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5978    1.5193   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6525    4.6359    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    5.0124   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.5314   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    6.5392   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    7.8308   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    6.1582   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    7.7445   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    5.7609   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    4.9035   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    1.9515   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.1635    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.1447    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.3088    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6705    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.5754    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    3.2244    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    1.8089    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.9820    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.7703    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -2.2691    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -3.6929    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.1343    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -3.8222    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -5.4725    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.3510   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.0912   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -4.4151   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 21  1  0
 29 30  1  0
 10 11  1  0
 15 16  1  0
 24 25  1  0
 21 19  1  0
  6  5  1  0
 19 17  1  0
  5  4  1  0
 17 14  1  0
  4  3  2  0
  8  9  2  0
  3 47  1  0
 26 24  2  0
 47 46  2  0
 24 23  1  0
 46 45  1  0
 45  5  2  0
 23 10  2  0
 47 48  1  0
  9 10  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 26  8  1  0
 13 12  1  0
 19 20  1  0
 21 22  1  0
 26 27  1  0
  8  7  1  0
  7  6  1  0
 31 43  1  0
 43 41  1  0
 41 39  1  0
 39 33  1  0
 33 32  1  0
 32 31  1  0
 39 40  1  0
 41 42  1  0
 43 44  1  0
  6 29  2  0
 34 35  1  0
 29 27  1  0
 35 36  1  0
 17 18  1  0
 36 38  2  0
 27 28  2  0
 36 37  1  0
 14 15  1  0
 12 11  1  0
 33 34  1  0
 31 30  1  0
 12 54  1  6
 17 59  1  1
 19 61  1  6
 20 62  1  0
 21 63  1  1
 22 64  1  0
 15 56  1  0
 15 57  1  0
 14 55  1  6
 18 60  1  0
 16 58  1  0
  9 53  1  0
 23 65  1  0
 25 66  1  0
  4 52  1  0
 46 81  1  0
 45 80  1  0
 48 82  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 31 67  1  1
 39 74  1  6
 40 75  1  0
 41 76  1  1
 42 77  1  0
 43 78  1  6
 44 79  1  0
 34 69  1  0
 34 70  1  0
 33 68  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END


  Mrv1652306212101263D          

 82 86  0  0  0  0            999 V2000
    1.7132   -6.2266   -3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -5.2738   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.0194   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.6045   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2832   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.8306   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.7428   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.0815   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.1531   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.9092   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    3.1813   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    3.9764   -2.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3992    3.9247   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    4.6721   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9134    4.4125   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3039    3.0388   -1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.1601   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4460    6.9443   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    6.3440   -2.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2715    7.7184   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    5.4279   -2.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0677    5.5623   -3.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.3794   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476    0.1437   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.2852    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.5755   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.8191    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.3288    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -2.3836   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.4085    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -2.9755    1.8695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2955   -1.5977    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -1.1624    3.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0077    0.3396    3.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2255    1.0908    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    1.6662    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    2.4686    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.5755    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.9631    3.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2977   -1.5940    5.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.4556    3.6777 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7597   -4.2005    4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -3.8802    2.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6917   -5.2640    2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.3788   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.7882   -2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -3.0987   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -3.4778   -2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -6.4330   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -7.1602   -3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -5.8996   -3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -4.2860   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    1.5193   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    3.6178   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.2949   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    4.6359    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    5.0124   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.5314   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    6.5392   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    7.8308   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    6.1582   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    7.7445   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    5.7609   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    4.9035   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    1.9515   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.1635    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.1447    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.3088    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6705    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.5754    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    3.2244    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    1.8089    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.9820    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.7703    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -2.2691    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -3.6929    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.1343    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -3.8222    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -5.4725    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.3510   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.0912   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -4.4151   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 21  1  0  0  0  0
 29 30  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 24 25  1  0  0  0  0
 21 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 17  1  0  0  0  0
  5  4  1  0  0  0  0
 17 14  1  0  0  0  0
  4  3  2  0  0  0  0
  8  9  2  0  0  0  0
  3 47  1  0  0  0  0
 26 24  2  0  0  0  0
 47 46  2  0  0  0  0
 24 23  1  0  0  0  0
 46 45  1  0  0  0  0
 45  5  2  0  0  0  0
 23 10  2  0  0  0  0
 47 48  1  0  0  0  0
  9 10  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 26  8  1  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 31 43  1  0  0  0  0
 43 41  1  0  0  0  0
 41 39  1  0  0  0  0
 39 33  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
  6 29  2  0  0  0  0
 34 35  1  0  0  0  0
 29 27  1  0  0  0  0
 35 36  1  0  0  0  0
 17 18  1  0  0  0  0
 36 38  2  0  0  0  0
 27 28  2  0  0  0  0
 36 37  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 33 34  1  0  0  0  0
 31 30  1  0  0  0  0
 12 54  1  6  0  0  0
 17 59  1  1  0  0  0
 19 61  1  6  0  0  0
 20 62  1  0  0  0  0
 21 63  1  1  0  0  0
 22 64  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 14 55  1  6  0  0  0
 18 60  1  0  0  0  0
 16 58  1  0  0  0  0
  9 53  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
  4 52  1  0  0  0  0
 46 81  1  0  0  0  0
 45 80  1  0  0  0  0
 48 82  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 31 67  1  1  0  0  0
 39 74  1  6  0  0  0
 40 75  1  0  0  0  0
 41 76  1  1  0  0  0
 42 77  1  0  0  0  0
 43 78  1  6  0  0  0
 44 79  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 33 68  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O18/c1-10(32)43-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(44-29-25(40)23(38)20(35)17(8-31)46-29)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-31,33-36,38-41H,8-9H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,29-,30+/m1/s1

> <INCHI_KEY>
LGHBWWBZRDTUTF-SPTZDNPDSA-N

> <FORMULA>
C30H34O18

> <MOLECULAR_WEIGHT>
682.584

> <EXACT_MASS>
682.174514255

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.58114277835428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-1.8258839229999997

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.027257302452625

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0935765322880515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
155.0537

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.7132   -6.2266   -3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -5.2738   -2.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.0194   -2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.6045   -2.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2832   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -1.8306   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -0.7428   -1.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -0.0815   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    1.1531   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    1.9092   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    3.1813   -1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    3.9764   -2.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3992    3.9247   -1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648    4.6721   -1.9823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9134    4.4125   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    3.0388   -1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    6.1601   -2.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4460    6.9443   -2.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2715    7.7184   -2.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0677    5.5623   -3.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8476    0.1437   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.2852    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.5755   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.8191    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -2.3288    1.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -2.3836   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4382   -3.4085    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -2.9755    1.8695 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2955   -1.5977    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928   -1.1624    3.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0077    0.3396    3.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255    1.0908    3.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    1.6662    1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    2.4686    2.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.5755    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -1.9631    3.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2977   -1.5940    5.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.4556    3.6777 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7597   -4.2005    4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -3.8802    2.3038 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6917   -5.2640    2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213   -1.3788   -1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908   -1.7882   -2.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -3.0987   -2.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7357   -3.4778   -2.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -6.4330   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -7.1602   -3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -5.8996   -3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -4.2860   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    1.5193   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    3.6178   -3.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.2949   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    4.6359    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838    5.0124   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    2.5314   -0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632    6.5392   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    7.8308   -2.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    6.1582   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    7.7445   -3.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    5.7609   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    4.9035   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    1.9515   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452   -1.1635    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.1447    2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.3088    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6705    4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    0.5754    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    3.2244    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535    1.8089    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    2.9820    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741   -1.7703    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527   -2.2691    5.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -3.6929    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -5.1343    3.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -3.8222    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -5.4725    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.3510   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.0912   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -4.4151   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 21  1  0
 29 30  1  0
 10 11  1  0
 15 16  1  0
 24 25  1  0
 21 19  1  0
  6  5  1  0
 19 17  1  0
  5  4  1  0
 17 14  1  0
  4  3  2  0
  8  9  2  0
  3 47  1  0
 26 24  2  0
 47 46  2  0
 24 23  1  0
 46 45  1  0
 45  5  2  0
 23 10  2  0
 47 48  1  0
  9 10  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 26  8  1  0
 13 12  1  0
 19 20  1  0
 21 22  1  0
 26 27  1  0
  8  7  1  0
  7  6  1  0
 31 43  1  0
 43 41  1  0
 41 39  1  0
 39 33  1  0
 33 32  1  0
 32 31  1  0
 39 40  1  0
 41 42  1  0
 43 44  1  0
  6 29  2  0
 34 35  1  0
 29 27  1  0
 35 36  1  0
 17 18  1  0
 36 38  2  0
 27 28  2  0
 36 37  1  0
 14 15  1  0
 12 11  1  0
 33 34  1  0
 31 30  1  0
 12 54  1  6
 17 59  1  1
 19 61  1  6
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 21 63  1  1
 22 64  1  0
 15 56  1  0
 15 57  1  0
 14 55  1  6
 18 60  1  0
 16 58  1  0
  9 53  1  0
 23 65  1  0
 25 66  1  0
  4 52  1  0
 46 81  1  0
 45 80  1  0
 48 82  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 31 67  1  1
 39 74  1  6
 40 75  1  0
 41 76  1  1
 42 77  1  0
 43 78  1  6
 44 79  1  0
 34 69  1  0
 34 70  1  0
 33 68  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.713  -6.227  -3.083  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.766  -5.274  -2.994  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.426  -4.019  -2.556  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.157  -3.604  -2.150  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.948  -2.283  -1.715  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.380  -1.831  -1.265  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.855  -0.743  -1.975  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.951  -0.082  -1.486  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.245   1.153  -2.062  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.313   1.909  -1.576  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.616   3.181  -1.982  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.498   3.976  -2.426  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.399   3.925  -1.510  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.265   4.672  -1.982  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.913   4.412  -1.037  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.304   3.039  -1.108  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.632   6.160  -2.046  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.446   6.944  -2.558  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.855   6.344  -2.951  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.272   7.718  -2.901  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.004   5.428  -2.529  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.068   5.562  -3.486  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.144   1.379  -0.585  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.848   0.144  -0.015  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.667  -0.285   0.993  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.731  -0.576  -0.447  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.312  -1.819   0.208  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.008  -2.329   1.082  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.002  -2.384  -0.207  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.438  -3.409   0.532  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.095  -2.975   1.869  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.296  -1.598   1.922  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.693  -1.162   3.231  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.008   0.340   3.167  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.226   1.091   3.122  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.575   1.666   1.942  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.827   2.469   2.132  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.026   1.575   0.881  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.915  -1.963   3.698  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.298  -1.594   5.024  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.582  -3.456   3.678  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.760  -4.200   4.028  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.075  -3.880   2.304  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.692  -5.264   2.370  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.021  -1.379  -1.703  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.291  -1.788  -2.107  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.479  -3.099  -2.525  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.736  -3.478  -2.913  0.00  0.00           O+0
HETATM   49  H   UNK     0       1.284  -6.433  -2.097  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.139  -7.160  -3.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.944  -5.900  -3.790  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.312  -4.286  -2.160  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.598   1.519  -2.853  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.200   3.618  -3.421  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.014   4.295  -2.975  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.653   4.636   0.003  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.784   5.012  -1.318  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.671   2.531  -0.552  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.863   6.539  -1.043  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.065   7.831  -2.725  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.582   6.158  -3.998  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.126   7.745  -3.378  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.410   5.761  -1.566  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.744   4.904  -3.232  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.993   1.952  -0.219  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.345  -1.163   1.299  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.969  -3.145   2.510  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.151  -1.309   3.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.522   0.671   4.074  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.651   0.575   2.311  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.668   3.224   2.906  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.654   1.809   2.406  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.075   2.982   1.200  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.774  -1.770   3.044  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.953  -2.269   5.298  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.843  -3.693   4.453  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.539  -5.134   3.834  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.892  -3.822   1.574  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.285  -5.473   1.506  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.875  -0.351  -1.371  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.123  -1.091  -2.096  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.649  -4.415  -3.173  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    4   47    2                                                  
CONECT    4    5    3   52                                                  
CONECT    5    6    4   45                                                  
CONECT    6    5    7   29                                                  
CONECT    7    8    6                                                       
CONECT    8    9   26    7                                                  
CONECT    9    8   10   53                                                  
CONECT   10   11   23    9                                                  
CONECT   11   10   12                                                       
CONECT   12   21   13   11   54                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   55                                             
CONECT   15   16   14   56   57                                             
CONECT   16   15   58                                                       
CONECT   17   19   14   18   59                                             
CONECT   18   17   60                                                       
CONECT   19   21   17   20   61                                             
CONECT   20   19   62                                                       
CONECT   21   12   19   22   63                                             
CONECT   22   21   64                                                       
CONECT   23   24   10   65                                                  
CONECT   24   25   26   23                                                  
CONECT   25   24   66                                                       
CONECT   26   24    8   27                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   30    6   27                                                  
CONECT   30   29   31                                                       
CONECT   31   43   32   30   67                                             
CONECT   32   33   31                                                       
CONECT   33   39   32   34   68                                             
CONECT   34   35   33   69   70                                             
CONECT   35   34   36                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36   71   72   73                                             
CONECT   38   36                                                            
CONECT   39   41   33   40   74                                             
CONECT   40   39   75                                                       
CONECT   41   43   39   42   76                                             
CONECT   42   41   77                                                       
CONECT   43   31   41   44   78                                             
CONECT   44   43   79                                                       
CONECT   45   46    5   80                                                  
CONECT   46   47   45   81                                                  
CONECT   47    3   46   48                                                  
CONECT   48   47   82                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    9                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   48                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₁₈

Average Mass

682.5840 Da

Monoisotopic Mass

682.17451 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C30H34O18/c1-10(32)43-9-18-21(36)24(39)26(41)30(47-18)48-28-22(37)19-14(34)6-12(44-29-25(40)23(38)20(35)17(8-31)46-29)7-16(19)45-27(28)11-3-4-13(33)15(5-11)42-2/h3-7,17-18,20-21,23-26,29-31,33-36,38-41H,8-9H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,29-,30+/m1/s1

InChI Key

LGHBWWBZRDTUTF-SPTZDNPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Sedum sarmentosum (Crassulaseae)	JEOL database	Morikawa, T., et al, Phytochem. Lett. 5, 53 (2012)

Chemical Taxonomy

Classification

Not classified

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	-0.07	ALOGPS
logP	-1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.05 m³·mol⁻¹	ChemAxon
Polarizability	64.58 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Morikawa, T., et al. (2012). Morikawa, T., et al, Phytochem. Lett. 5, 53 (2012). Phytochem..

Showing NP-Card for sarmenoside V (NP0041547)

MOL for NP0041547 (sarmenoside V)

3D MOL for NP0041547 (sarmenoside V)

3D SDF for NP0041547 (sarmenoside V)

3D-SDF for NP0041547 (sarmenoside V)

PDB for NP0041547 (sarmenoside V)

3D PDB for NP0041547 (sarmenoside V)

SMILES for NP0041547 (sarmenoside V)

INCHI for NP0041547 (sarmenoside V)

Structure for NP0041547 (sarmenoside V)

3D Structure for NP0041547 (sarmenoside V)