NP-MRD: Showing NP-Card for (1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0200401)

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Record Information

Version

2.0

Created at

2022-09-04 19:14:12 UTC

Updated at

2022-09-04 19:14:12 UTC

NP-MRD ID

NP0200401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

Inerminoside A 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. (1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Volkameria inermis. (1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid was first documented in 1994 (PMID: 8021649). Based on a literature review very few articles have been published on Inerminoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221142D          

 47 50  0  0  1  0            999 V2000
    1.4416   -8.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -8.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -9.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272  -10.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -8.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -8.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -9.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -9.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -8.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -8.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -7.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -7.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4260   -7.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -6.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1058   -5.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927   -5.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7407   -6.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1672  -10.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810  -11.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461  -10.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599  -11.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -9.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250  -10.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -7.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 31 37  1  0  0  0  0
 24 37  1  0  0  0  0
 22 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
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 19 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 95 98  0  0  0  0  0  0  0  0999 V2000
    5.2939   -1.7543    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.4105    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1016    0.4160    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861    0.0438    0.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.1504   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8558   -0.2129    0.3578 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3602    0.6506    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697   -1.6549    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717   -2.1067    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7878   -1.3594    2.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.0601    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -0.8971    0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2713    1.6800   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    1.9471    0.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5676    2.8319    1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    0.7807    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.2140    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.8980   -0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5441    1.0636   -1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.2670   -1.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6242    0.0372   -1.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8788    0.0424   -0.2215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.2405    0.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3563    1.4841    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    1.7461    1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    0.7562    2.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9498    1.0204    3.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    2.2119    4.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1849   -0.6404    2.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.8542   -2.0934    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -1.2120    0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0911   -0.0281   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -1.9325   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 49  1  0
  1 50  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  1
 21 71  1  6
 22 72  1  6
 24 73  1  6
 26 74  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 37 85  1  1
 30 75  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 41 89  1  0
 42 90  1  1
 43 91  1  0
 44 92  1  6
 45 93  1  0
 46 94  1  6
 47 95  1  0
M  END


  Mrv1652309042221142D          

 47 50  0  0  1  0            999 V2000
    1.4416   -8.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -8.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -9.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272  -10.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -8.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -9.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313   -8.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -9.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -9.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -8.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -8.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -7.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7585   -7.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4260   -7.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1796   -7.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659   -6.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0195   -6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6870   -6.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1058   -5.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984   -6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5122   -5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7052   -5.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927   -5.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6253   -5.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -6.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -6.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -9.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4998   -9.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672  -10.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0810  -11.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461  -10.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599  -11.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787   -9.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250  -10.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -7.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 31 37  1  0  0  0  0
 24 37  1  0  0  0  0
 22 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
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 19 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCO)CC\C=C(/C)C(=O)OCC1(O)COC(OC2C(O[C@@H]3OC=C(C4CC[C@](C)(O)C34)C(O)=O)OC(CO)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30-,31?/m0/s1

> <INCHI_KEY>
FLJKFRKXSGKIEW-RTMUSSJESA-N

> <FORMULA>
C31H48O16

> <MOLECULAR_WEIGHT>
676.709

> <EXACT_MASS>
676.294235466

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.58110272116957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7S)-1-[(3-{[3,4-dihydroxy-4-({[(2E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-0.47463654633333646

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.79241112160477

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.188403744056762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759774341088469

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
157.89239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S)-1-[(3-{[3,4-dihydroxy-4-({[(2E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.691 -15.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.691 -16.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.025 -17.380   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.358 -16.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.692 -17.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.026 -16.610   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.026 -15.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.359 -17.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.693 -16.610   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.027 -17.380   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.357 -17.380   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.357 -18.920   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.024 -16.610   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.310 -17.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.644 -16.610   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.738 -15.364   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.270 -18.017   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.802 -17.856   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.122 -16.350   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.529 -15.723   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.775 -16.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.181 -16.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.342 -14.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.749 -13.844   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.995 -14.749   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.402 -14.123   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.563 -12.591   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.970 -11.965   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -16.216 -12.870   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -15.131 -10.433   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -12.317 -11.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.156 -10.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.650  -9.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.880 -11.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.634 -10.263   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.849 -12.313   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.910 -12.313   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.427 -16.907   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.266 -18.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.512 -19.344   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.351 -20.876   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.859 -19.065   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.698 -20.597   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.614 -18.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.207 -18.786   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.788 -15.580   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.627 -14.048   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   46                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   31   24                                                  
CONECT   38   22   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   21   45                                                  
CONECT   45   44                                                            
CONECT   46   19   15   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
2'-O-(5''-O-(8-Hydroxy-2,6-dimethyl-2-octenoyl)-beta-D-apiofuranosyl)mussaenosidic acid	MeSH

Chemical Formula

C₃₁H₄₈O₁₆

Average Mass

676.7090 Da

Monoisotopic Mass

676.29424 Da

IUPAC Name

(1S,7S)-1-[(3-{[3,4-dihydroxy-4-({[(2E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCO)CC\C=C(/C)C(=O)OCC1(O)COC(OC2C(O[C@@H]3OC=C(C4CC[C@](C)(O)C34)C(O)=O)OC(CO)C(O)C2O)C1O

InChI Identifier

InChI=1S/C31H48O16/c1-15(8-10-32)5-4-6-16(2)26(39)43-13-31(41)14-44-29(24(31)36)46-23-22(35)21(34)19(11-33)45-28(23)47-27-20-17(7-9-30(20,3)40)18(12-42-27)25(37)38/h6,12,15,17,19-24,27-29,32-36,40-41H,4-5,7-11,13-14H2,1-3H3,(H,37,38)/b16-6+/t15?,17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30-,31?/m0/s1

InChI Key

FLJKFRKXSGKIEW-RTMUSSJESA-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
Volkameria inermis	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty alcohol
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Cyclic alcohol
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen 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
logP	-0.47	ChemAxon
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	157.89 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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

54608174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Calis I, Hosny M, Yuruker A, Wright AD, Sticher O: Inerminosides A and B, two novel complex iridoid glycosides from Clerodendrum inerme. J Nat Prod. 1994 Apr;57(4):494-500. doi: 10.1021/np50106a008. [PubMed:8021649 ]
LOTUS database [Link]

Showing NP-Card for (1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0200401)

MOL for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0200401 ((1s,7s)-1-[(3-{[3,4-dihydroxy-4-({[(2e)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylic acid)