NP-MRD: Showing NP-Card for 6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0240889)

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Record Information

Version

2.0

Created at

2022-09-07 00:48:52 UTC

Updated at

2022-09-07 00:48:52 UTC

NP-MRD ID

NP0240889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

6-({2-[3-Ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Loasa tricolor. Based on a literature review very few articles have been published on 6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202492D          

 53 57  0  0  0  0            999 V2000
   -0.1712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    3.7626   -2.3337    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8818    0.1953   -2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    2.1041   -2.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6027   -0.3621    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -1.2992    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0196   -0.0260    1.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.8101   -0.3797    0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9498    1.2475   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    0.1510    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    1.2391   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17  4  1  0
  4  5  1  0
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 13 14  1  0
 13 15  1  0
 15 16  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3 24  1  0
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 26 27  2  0
 26 28  1  0
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 29 30  1  0
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 31 51  1  0
 51 52  1  0
 52 53  1  0
 51 38  1  0
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 39 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
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 49 50  1  0
 38 37  1  0
 37 36  1  0
 36 32  2  0
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 24 19  1  0
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 49 40  1  0
 15  6  1  0
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 23 71  1  0
 23 72  1  0
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 18 70  1  0
  4 58  1  1
  6 59  1  6
  8 60  1  1
  9 61  1  0
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 11 64  1  1
 12 65  1  0
 13 66  1  6
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  3 57  1  6
  2 56  1  0
  1 54  1  0
  1 55  1  0
 24 74  1  1
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 29 77  1  6
 30 78  1  0
 30 79  1  0
 31 80  1  6
 51 95  1  6
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 53 99  1  0
 38 83  1  6
 40 84  1  1
 42 85  1  1
 43 86  1  0
 43 87  1  0
 44 88  1  0
 45 89  1  1
 46 90  1  0
 47 91  1  6
 48 92  1  0
 49 93  1  6
 50 94  1  0
 36 82  1  0
 35 81  1  0
M  END


  Mrv1652309072202492D          

 53 57  0  0  0  0            999 V2000
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   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  0  0  0  0
 29 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OC1CC2C(C1C)C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O20/c1-4-12-13(16(29(45)46-3)10-47-30(12)52-32-26(41)24(39)22(37)18(7-34)50-32)6-20(36)49-17-5-14-15(28(43)44)9-48-31(21(14)11(17)2)53-33-27(42)25(40)23(38)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,37-42H,1,5-8H2,2-3H3,(H,43,44)

> <INCHI_KEY>
DUSIPWCFQJSAEJ-UHFFFAOYSA-N

> <FORMULA>
C33H46O20

> <MOLECULAR_WEIGHT>
762.711

> <EXACT_MASS>
762.258243881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62155726860726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-3.0832366763333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.90690804013497

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.208073296463349

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615592584

> <JCHEM_POLAR_SURFACE_AREA>
307.11999999999995

> <JCHEM_REFRACTIVITY>
168.65909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.320   4.032   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.400   4.032   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.630   5.366   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.400   6.699   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.940   6.699   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.710   8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.250   8.033   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.020   9.367   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.940   9.367   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.710  10.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.400   9.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.630  10.700   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.630   8.033   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.090   8.033   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.940   4.032   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.250   0.031   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.320   1.365   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38   31   52                                                  
CONECT   52   51   29   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₃₃H₄₆O₂₀

Average Mass

762.7110 Da

Monoisotopic Mass

762.25824 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OC1CC2C(C1C)C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O

InChI Identifier

InChI=1S/C33H46O20/c1-4-12-13(16(29(45)46-3)10-47-30(12)52-32-26(41)24(39)22(37)18(7-34)50-32)6-20(36)49-17-5-14-15(28(43)44)9-48-31(21(14)11(17)2)53-33-27(42)25(40)23(38)19(8-35)51-33/h4,9-14,17-19,21-27,30-35,37-42H,1,5-8H2,2-3H3,(H,43,44)

InChI Key

DUSIPWCFQJSAEJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Loasa tricolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Glycosyl compound
Iridoid-skeleton
Secoiridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163192524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0240889)

MOL for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0240889 (6-({2-[3-ethenyl-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]acetyl}oxy)-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)