NP-MRD: Showing NP-Card for Divirensol A (NP0019034)

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Record Information

Version

2.0

Created at

2021-01-06 04:35:17 UTC

Updated at

2024-09-03 04:14:43 UTC

NP-MRD ID

NP0019034

Natural Product DOI

https://doi.org/10.57994/0013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Divirensol A

Provided By

NPAtlas

Description

Divirensol A is found in Trichoderma and Trichoderma virens. Based on a literature review very few articles have been published on (1S,2S,5R,6S)-6-[2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

 83 85  0  0  0  0            999 V2000
    8.2014    0.4895    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.2377   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    0.7442   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.7279   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2001   -1.6782    0.9873 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5142   -1.1106    2.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0658    0.2668    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.9226    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    2.2395    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.1657    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.3417    3.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.1535    3.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0506    0.3791    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7079   -0.2141    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.0782   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.1282   -1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1702    0.6174   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6526    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -1.5476    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.3955   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.1375   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1053   -0.6409   -1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6695   -0.8703   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8530   -1.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5502    1.2077   -1.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7874    0.7833   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1635    2.0103   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3506    1.8567    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    3.2009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.4032   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910   -1.3437    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -1.5955    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396   -0.9358   -0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6649   -0.5053    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -2.7623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -3.0617    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -3.4677    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.2659   -0.9243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -2.5609   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.5924   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.7791    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    1.4219    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -0.1098    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    0.8927   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.0530   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.3802   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.7629   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    0.8128   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.2950   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.4732    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.2801    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.2135    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.7348    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.3445    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.6614    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.1845   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0263    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8525   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.7599   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3186   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -2.2022   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.9455    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.2841   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.3255   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.2348   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.6948   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2811   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.6032   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    2.2908    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0026    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    1.8563    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.7431    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    4.0465   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.6384   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    2.9186   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.0213    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -2.1043    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -0.1720   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592   -1.7057   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    0.1269    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -4.0001    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.4377   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -2.4105    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 13  4  1  0  0  0  0
 38 22  1  0  0  0  0
 12  7  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  6  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  6  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
 12 54  1  0  0  0  0
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 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
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 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
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 24 64  1  0  0  0  0
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 34 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  6  0  0  0
 41 83  1  0  0  0  0
M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    8.2014    0.4895    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.2377   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    0.7442   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.7279   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2001   -1.6782    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.1106    2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2668    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.9226    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    2.2395    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.1657    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.3417    3.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.1535    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.3791    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7079   -0.2141    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.0782   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.1282   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.6174   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6526    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -1.5476    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.3955   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.1375   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.6409   -1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6695   -0.8703   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8530   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    1.2077   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7833   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1635    2.0103   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3506    1.8567    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    3.2009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.4032   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910   -1.3437    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -1.5955    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396   -0.9358   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -0.5053    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -2.7623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -3.0617    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -3.4677    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.2659   -0.9243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -2.5609   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.5924   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.7791    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    1.4219    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -0.1098    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    0.8927   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.0530   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.3802   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.7629   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    0.8128   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.2950   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.4732    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.2801    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.2135    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.7348    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.3445    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.6614    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.1845   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0263    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8525   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.7599   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3186   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -2.2022   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.9455    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.2841   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.3255   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.2348   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.6948   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2811   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.6032   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    2.2908    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0026    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    1.8563    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.7431    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    4.0465   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.6384   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    2.9186   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.0213    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -2.1043    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -0.1720   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592   -1.7057   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    0.1269    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -4.0001    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.4377   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -2.4105    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 13  4  1  0
 38 22  1  0
 12  7  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  6
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  6
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  6
 14 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  6
 27 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  1
 31 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 37 81  1  0
 38 82  1  6
 41 83  1  0
M  END


  Mrv1652307042107433D          

 83 85  0  0  0  0            999 V2000
    8.2014    0.4895    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.2377   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    0.7442   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.7279   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2001   -1.6782    0.9873 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5142   -1.1106    2.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0658    0.2668    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.9226    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    2.2395    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.1657    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.3417    3.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.1535    3.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0506    0.3791    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7079   -0.2141    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.0782   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.1282   -1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1702    0.6174   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6526    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -1.5476    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.3955   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.1375   -0.2714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1053   -0.6409   -1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6695   -0.8703   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8530   -1.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5502    1.2077   -1.7433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7874    0.7833   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1635    2.0103   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3506    1.8567    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    3.2009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.4032   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910   -1.3437    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -1.5955    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396   -0.9358   -0.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6649   -0.5053    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -2.7623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -3.0617    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -3.4677    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.2659   -0.9243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -2.5609   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.5924   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.7791    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7310    1.4219    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -0.1098    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    0.8927   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.0530   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.3802   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.7629   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    0.8128   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.2950   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.4732    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.2801    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.2135    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.7348    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.3445    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.6614    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.1845   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0263    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8525   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.7599   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3186   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -2.2022   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.9455    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.2841   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.3255   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.2348   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.6948   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2811   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.6032   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    2.2908    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0026    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    1.8563    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.7431    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    4.0465   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.6384   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    2.9186   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.0213    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -2.1043    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -0.1720   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592   -1.7057   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    0.1269    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -4.0001    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.4377   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -2.4105    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 13  4  1  0  0  0  0
 38 22  1  0  0  0  0
 12  7  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  6  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  6  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  1  0  0  0
 31 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  1  6  0  0  0
 41 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]1([H])[C@]([H])(C(=O)O[H])[C@](O[H])(C([H])([H])OC(=O)C(=C(/[H])[C@@]2([H])C3=C(C([H])([H])OC3=O)C([H])([H])C([H])([H])[C@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H])C([H])([H])C([H])([H])[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/b18-9+,19-10+/t20-,21-,22-,23-,25-,30-/m1/s1

> <INCHI_KEY>
MCQCYJMDPZKQKM-KIHJTCAPSA-N

> <FORMULA>
C30H42O11

> <MOLECULAR_WEIGHT>
578.655

> <EXACT_MASS>
578.272712172

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.99042828660103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,6S)-6-[(1E)-2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
2.3660040556666675

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4841761175458235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8126352524748675

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8489857264828933

> <JCHEM_POLAR_SURFACE_AREA>
187.89

> <JCHEM_REFRACTIVITY>
148.01600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,6S)-6-[(1E)-2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    8.2014    0.4895    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.2377   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    0.7442   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.7279   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2001   -1.6782    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.1106    2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2668    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.9226    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    2.2395    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.1657    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.3417    3.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4451    3.2009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3910   -1.3437    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -1.5955    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396   -0.9358   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -0.5053    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -2.7623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -3.0617    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -3.4677    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.2659   -0.9243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2702   -2.5609   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -3.5924   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.7791    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7245   -0.1098    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    0.8927   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -1.0530   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752    0.3802   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.7629   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    0.8128   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.2950   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550   -2.4732    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -2.2801    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -1.2135    2.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -1.7348    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.3445    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.6614    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.1845   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0263    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8525   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.7599   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3186   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -2.2022   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.9455    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.2841   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.3255   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.2348   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.6948   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2811   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.6032   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    2.2908    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0026    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    1.8563    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.7431    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    4.0465   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    3.6384   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    2.9186   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.0213    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8660   -2.1043    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5268   -0.1720   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3592   -1.7057   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3215    0.1269    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3977   -4.0001    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.4377   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -2.4105    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 30 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 13  4  1  0
 38 22  1  0
 12  7  1  0
  1 42  1  0
  1 43  1  0
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  2 45  1  6
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  6
  5 50  1  0
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  6 52  1  0
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 12 54  1  0
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 21 61  1  0
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 27 69  1  1
 28 70  1  0
 28 71  1  0
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 30 76  1  1
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 33 79  1  0
 34 80  1  0
 37 81  1  0
 38 82  1  6
 41 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.201   0.490   0.048  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.228  -0.238  -0.812  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.818   0.744  -1.922  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.998  -0.728  -0.128  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.200  -1.678   0.987  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.514  -1.111   2.323  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.066   0.267   2.534  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.397   0.923   1.629  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.062   2.240   2.158  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.415   3.166   1.572  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.564   2.342   3.427  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.245   1.153   3.704  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.051   0.379   0.285  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.708  -0.214   0.405  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.625   0.078  -0.235  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.560   1.128  -1.260  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.170   0.617  -2.503  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.392  -0.653   0.057  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.392  -1.548   0.921  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.201  -0.396  -0.591  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.989  -1.137  -0.271  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.105  -0.641  -1.144  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.670  -0.870  -2.475  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.275   0.853  -1.026  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.550   1.208  -1.743  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.787   0.783  -0.906  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.163   2.010  -0.127  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.351   1.857   0.783  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.445   3.201  -1.021  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.435  -0.403  -0.147  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.391  -1.344   0.375  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.649  -1.595   0.308  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.740  -0.936  -0.420  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.665  -0.505   0.574  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.121  -2.762   1.106  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.316  -3.062   1.087  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.210  -3.468   1.837  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.425  -1.266  -0.924  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.270  -2.561  -0.221  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.828  -3.592  -0.744  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.591  -2.779   0.939  0.00  0.00           O+0
HETATM   42  H   UNK     0       7.731   1.422   0.465  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.725  -0.110   0.788  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.006   0.893  -0.638  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.766  -1.053  -1.339  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.975   0.380  -2.507  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.683   1.763  -1.506  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.705   0.813  -2.594  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.422  -1.295  -0.926  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.955  -2.473   0.750  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.245  -2.280   1.087  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.607  -1.214   2.594  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.010  -1.735   3.120  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.294   1.345   3.964  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.697   0.661   4.559  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.039   1.185  -0.448  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.648  -1.026   1.162  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.729   1.853  -0.992  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.446   1.760  -1.372  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.445  -0.319  -2.527  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.771  -2.202  -0.399  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.157  -0.946   0.807  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.893  -0.284  -2.617  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.453   1.325  -1.603  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.217   1.235  -0.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.549   0.695  -2.723  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.527   2.281  -1.915  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.551   0.603  -1.680  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.299   2.291   0.517  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.245   1.003   1.493  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.314   1.856   0.232  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.442   2.743   1.481  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.731   4.046  -0.829  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.452   3.638  -0.834  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.453   2.919  -2.099  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.842  -0.021   0.767  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.866  -2.104   1.053  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.527  -0.172  -1.127  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.359  -1.706  -0.986  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.322   0.127   0.157  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.398  -4.000   2.676  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.889  -1.438  -1.920  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.702  -2.410   1.847  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4   45                                             
CONECT    3    2   46   47   48                                             
CONECT    4    2    5   13   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   54   55                                             
CONECT   13    8   14    4   56                                             
CONECT   14   13   15   57                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   58   59                                             
CONECT   17   16   60                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   61   62                                             
CONECT   22   21   23   24   38                                             
CONECT   23   22   63                                                       
CONECT   24   22   25   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   30   68                                             
CONECT   27   26   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30   26   31   38   76                                             
CONECT   31   30   32   77                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   78   79                                             
CONECT   34   33   80                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   81                                                       
CONECT   38   30   39   22   82                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   83                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    8.2014    0.4895    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -0.2377   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8181    0.7442   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984   -0.7279   -0.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2001   -1.6782    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.1106    2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2668    2.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    0.9226    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    2.2395    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    3.1657    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.3417    3.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.1535    3.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.3791    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7079   -0.2141    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    0.0782   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    1.1282   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.6174   -2.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.6526    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   -1.5476    0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -0.3955   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -1.1375   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -0.6409   -1.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6695   -0.8703   -2.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.8530   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    1.2077   -1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7833   -0.9064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1635    2.0103   -0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3506    1.8567    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    3.2009   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352   -0.4032   -0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3910   -1.3437    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6492   -1.5955    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7396   -0.9358   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -0.5053    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1210   -2.7623    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -3.0617    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -3.4677    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253   -1.2659   -0.9243 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0098   -1.7348    3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    1.3445    3.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.6614    4.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    1.1845   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.0263    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.8525   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.7599   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.3186   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -2.2022   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.9455    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -0.2841   -2.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.3255   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.2348   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    0.6948   -2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    2.2811   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.6032   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    2.2908    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452    1.0026    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    1.8563    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    2.7431    1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 82  1  6
 41 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2S,5R,6S)-6-[2-Carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₀H₄₂O₁₁

Average Mass

578.6550 Da

Monoisotopic Mass

578.27271 Da

IUPAC Name

(1S,2S,5R,6S)-6-[(1E)-2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylic acid

Traditional Name

(1S,2S,5R,6S)-6-[(1E)-2-carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-isopropylcyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@](O)(COC(=O)C(CO)=C[C@@H]2[C@H](CCC3=C2C(=O)OC3)C(C)C)[C@H]([C@@H]1C=C(CO)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/t20-,21-,22-,23-,25-,30-/m1/s1

InChI Key

MCQCYJMDPZKQKM-KIHJTCAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Trichoderma	NPAtlas	30596497
Trichoderma virens	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.02	ALOGPS
logP	2.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.02 m³·mol⁻¹	ChemAxon
Polarizability	60.99 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA024974

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

145720749

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Divirensol A (NP0019034)

MOL for NP0019034 (Divirensol A)

3D MOL for NP0019034 (Divirensol A)

3D SDF for NP0019034 (Divirensol A)

3D-SDF for NP0019034 (Divirensol A)

PDB for NP0019034 (Divirensol A)

3D PDB for NP0019034 (Divirensol A)

SMILES for NP0019034 (Divirensol A)

INCHI for NP0019034 (Divirensol A)

Structure for NP0019034 (Divirensol A)

3D Structure for NP0019034 (Divirensol A)