NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate (NP0327925)

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Record Information

Version

2.0

Created at

2022-09-12 10:56:28 UTC

Updated at

2022-09-12 10:56:28 UTC

NP-MRD ID

NP0327925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate

Description

4-Hydroxyzinowol belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate is found in Zinowiewia costaricensis. (1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate was first documented in 2014 (PMID: 25152070). Based on a literature review very few articles have been published on 4-Hydroxyzinowol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212562D          

 51 55  0  0  1  0            999 V2000
    4.4367    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    2.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6182    2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    3.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0055    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3801   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6736    3.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    4.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    6.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    4.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2984    1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    3.5111    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 26 47  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
    1.5420    0.1034    4.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.8822    3.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.9330    3.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.5821    2.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.4709    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -0.7643   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6736    0.5359   -0.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5708    1.2153    1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    2.4966    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    3.1925    2.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    3.0742    0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    0.4809   -0.4436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8485    0.5312    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.6221    1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    1.6188    2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    2.6297    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -0.6194   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.8154   -1.4407 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3269   -3.0233   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.1971   -2.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.5177   -1.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0889   -0.6082   -2.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.9999   -2.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -1.6823   -4.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.2691   -3.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.9117   -1.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3918   -1.2281   -0.8350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2266   -0.1553   -1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8020    0.8978   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0852    3.0972   -2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197    3.1611   -2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.0953   -2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2863    4.0600    3.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6714    1.7635    3.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -2.6633   -1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8375   -3.7134   -2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1628   -6.1837   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  6
 47 90  1  1
 50 91  1  0
 50 92  1  0
 50 93  1  0
 27 78  1  1
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  1
 42 85  1  0
 43 86  1  0
 44 87  1  0
 45 88  1  0
 46 89  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
M  END


  Mrv1652309122212562D          

 51 55  0  0  1  0            999 V2000
    4.4367    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246    2.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6182    2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    3.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0055    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3801   -0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236    0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695    2.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    1.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    4.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6736    3.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429    4.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    4.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    6.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    4.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2984    1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    3.5111    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 26 47  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0327925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(49-32(42)24-14-10-8-11-15-24)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1

> <INCHI_KEY>
HROADJGQUKVYRU-YFNVFCEMSA-N

> <FORMULA>
C37H42O14

> <MOLECULAR_WEIGHT>
710.729

> <EXACT_MASS>
710.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.51557622807903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl benzoate

> <JCHEM_LOGP>
2.818270600333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642507858682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381135767062612

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
172.69009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.282   3.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.720   3.920   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.139   5.400   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.992   3.249   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.349   3.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.887   4.302   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.022   5.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.850   6.125   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.644   7.274   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.610   0.432   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.732  -0.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.364  -0.964   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.525  -2.441   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.576  -1.418   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.094  -1.230   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.610  -0.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.217   1.451   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.370   4.457   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.068   4.691   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.214   3.559   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.446   6.349   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.985   6.294   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.802   7.600   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.080   8.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.541   9.014   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.724   7.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.257   5.970   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.453   7.544   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.587   8.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.166   8.845   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.418  10.191   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.209  11.512   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.749  11.487   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.497  10.141   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.706   8.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.557   3.458   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.055   5.062   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.440   5.336   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.045   6.554   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   37                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    6   22   47                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   47                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   26   21   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₄

Average Mass

710.7290 Da

Monoisotopic Mass

710.25746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(49-32(42)24-14-10-8-11-15-24)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1

InChI Key

HROADJGQUKVYRU-YFNVFCEMSA-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
Zinowiewia costaricensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

9472027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11297045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Todoroki H, Iwatsu M, Urabe D, Inoue M: Total synthesis of (-)-4-hydroxyzinowol. J Org Chem. 2014 Sep 19;79(18):8835-49. doi: 10.1021/jo501666x. Epub 2014 Sep 4. [PubMed:25152070 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate (NP0327925)

MOL for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

3D MOL for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

3D SDF for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

3D-SDF for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

PDB for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

3D PDB for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

SMILES for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

INCHI for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

Structure for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)

3D Structure for NP0327925 ((1s,2s,4s,5r,6s,7r,8s,9r,12r)-4,5,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl benzoate)