NP-MRD: Showing NP-Card for Cylindrol A4 (NP0003898)

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Record Information

Version

1.0

Created at

2020-12-09 01:26:56 UTC

Updated at

2021-07-15 16:47:40 UTC

NP-MRD ID

NP0003898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cylindrol A4

Provided By

NPAtlas

Description

(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Cylindrol A4 is found in Cylindrocarpon lucidum. It was first documented in 1996 (PMID: 11667727). Based on a literature review very few articles have been published on (2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117513D          

 74 75  0  0  0  0            999 V2000
    1.2127   -0.2784    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.1209   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.3839   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.3801   -2.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404    0.0381   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.2337   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.3337   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.4771    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.1147    0.7215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4525    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.7095    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    0.8608    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.9214    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    3.1405    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    1.0835   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    2.3602   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    0.2452   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9142   -0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752   -1.9362    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7070   -2.7658    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.3280    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0441   -2.1138    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -1.1718    1.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5785   -2.5358    1.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7377   -3.4952    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -4.6681    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.9420   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3366   -4.0542   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.2633   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.5053   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.7462   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.5386    0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6171    4.7738   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7691    4.4574   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    5.2929   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.2586    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.5043    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.2939    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6681   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3367   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.3780   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -3.2779   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -1.7939    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1389    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.3562    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.6676    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    3.2211   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7782   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.4513   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.5107   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.8324   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -2.5450    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.8347    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.3246    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.6860    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -3.1806    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.9655    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.4496    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.8762    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -2.5361    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.7941    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.3881   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.9947   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.3100   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.7087   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.1967    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.8434    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.5957    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.4844   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    4.3878   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    5.2593   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    6.2988   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    4.6140   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.3596   -2.1428 H   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  2  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15  5  1  0  0  0  0
 27 19  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  6  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  1  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  6  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    1.2127   -0.2784    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.1209   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.3839   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.3801   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.0381   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.2337   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.3337   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.4771    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.1147    0.7215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4525    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.7095    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    0.8608    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.9214    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    3.1405    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    1.0835   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    2.3602   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    0.2452   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9142   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.9362    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7070   -2.7658    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.3280    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0441   -2.1138    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -1.1718    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -2.5358    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.4952    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -4.6681    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.9420   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3366   -4.0542   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.2633   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8321    2.7462   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6171    4.7738   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7691    4.4574   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    5.2929   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.2586    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.5043    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.2939    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6681   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3367   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.3780   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -3.2779   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -1.7939    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1389    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.3562    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.6676    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    3.2211   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7782   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.4513   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.5107   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.8324   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2231   -4.9947   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.3100   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.7087   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.1967    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.8434    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.5957    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.4844   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    4.3878   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    5.2593   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    6.2988   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    4.6140   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.3596   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 15  5  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END


  Mrv1652306242117513D          

 74 75  0  0  0  0            999 V2000
    1.2127   -0.2784    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.1209   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.3839   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.3801   -2.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7404    0.0381   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.2337   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.3337   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.4771    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.1147    0.7215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4525    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.7095    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    0.8608    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.9214    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    3.1405    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    1.0835   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    2.3602   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    0.2452   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9142   -0.9994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8752   -1.9362    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7070   -2.7658    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.3280    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0441   -2.1138    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -1.1718    1.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5785   -2.5358    1.4379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7377   -3.4952    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -4.6681    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.9420   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3366   -4.0542   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.2633   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.5053   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.7462   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.5386    0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6171    4.7738   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7691    4.4574   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    5.2929   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.2586    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.5043    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.2939    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6681   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3367   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.3780   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -3.2779   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -1.7939    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1389    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.3562    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.6676    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    3.2211   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7782   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.4513   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.5107   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.8324   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -2.5450    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.8347    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.3246    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.6860    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -3.1806    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.9655    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.4496    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.8762    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -2.5361    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.7941    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.3881   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.9947   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.3100   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.7087   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.1967    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.8434    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.5957    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.4844   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    4.3878   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    5.2593   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    6.2988   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    4.6140   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.3596   -2.1428 H   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  2  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 15  5  1  0  0  0  0
 27 19  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  7 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 13 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  6  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  1  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 62  1  6  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C([H])=O)C(=C1Cl)C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3/b16-8+/t17-,19+,23-,28+/m1/s1

> <INCHI_KEY>
CJUHWKPMXGYAGR-CVGSNDQKSA-N

> <FORMULA>
C28H39ClO6

> <MOLECULAR_WEIGHT>
507.06

> <EXACT_MASS>
506.2435167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71467927535216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
7.658628487

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.52752617383584

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.84118578573342

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043425792466004

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
139.72809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    1.2127   -0.2784    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807    0.1209   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.3839   -1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    0.3801   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    0.0381   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807   -1.2337   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -2.3337   -1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -1.4771    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -3.1147    0.7215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -0.4525    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.7095    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640    0.8608    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    1.9214    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    3.1405    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239    1.0835   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    2.3602   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942    0.2452   -0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7571   -0.9142   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.9362    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7070   -2.7658    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -1.3280    1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0441   -2.1138    2.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -1.1718    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785   -2.5358    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -3.4952    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -4.6681    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -2.9420   -0.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3366   -4.0542   -1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087    1.2633   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.5053   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    2.7462   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    3.5386    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    4.7738   -0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7691    4.4574   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    5.2929   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -0.2586    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    0.5043    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -1.2939    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6681   -2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -0.3367   -2.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.3780   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -3.2779   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794   -1.7939    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -0.1389    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6898   -0.3562    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.6676    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    3.2211   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.7782   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5570   -1.4513   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.5107   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.8324   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -2.5450    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8999   -3.1806    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.9655    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.4496    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.8762    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -2.5361    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.7941    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.3881   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.9947   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.3100   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.7087   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.1967    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.8434    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.5957    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.4844   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    4.3878   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    5.2593   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    6.2988   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    4.6140   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.3596   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
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 10 12  1  0
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 13 14  2  0
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 15 16  1  0
  2 17  1  0
 17 18  1  0
 19 18  1  6
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 19 21  1  0
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 17 29  1  0
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 33 34  1  0
 33 35  1  0
 15  5  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
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  4 40  1  0
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 35 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.213  -0.278   0.382  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.581   0.121  -0.903  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.360   0.384  -1.924  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.784   0.380  -2.107  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.740   0.038  -1.104  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.081  -1.234  -0.730  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.470  -2.334  -1.324  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.028  -1.477   0.236  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       5.469  -3.115   0.722  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       5.670  -0.453   0.864  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.711  -0.710   1.929  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.364   0.861   0.524  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.053   1.921   1.205  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.902   3.140   1.030  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.424   1.083  -0.435  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.066   2.360  -0.828  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.894   0.245  -0.989  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.757  -0.914  -0.999  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.875  -1.936   0.032  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.707  -2.766   0.390  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.455  -1.328   1.302  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.044  -2.114   2.527  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.935  -1.172   1.194  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.579  -2.536   1.438  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.738  -3.495   0.649  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.732  -4.668   0.950  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.960  -2.942  -0.459  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.337  -4.054  -1.248  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.309   1.263  -0.059  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.772   2.505  -0.424  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.832   2.746  -1.658  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.190   3.539   0.553  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.617   4.774  -0.230  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.769   4.457  -1.155  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.469   5.293  -1.074  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.436  -0.259   1.211  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.936   0.504   0.736  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.613  -1.294   0.420  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.796   0.668  -2.856  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.977  -0.337  -2.997  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.047   1.378  -2.611  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.689  -3.278  -1.082  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.779  -1.794   2.091  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.420  -0.139   2.843  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.690  -0.356   1.546  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.805   1.668   1.972  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.384   3.221  -0.525  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.085   0.778  -1.990  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.557  -1.451  -2.008  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.815  -0.511  -1.249  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.017  -2.832  -0.454  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.229  -2.545   1.369  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.048  -3.835   0.513  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.011  -0.325   1.415  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.145  -1.686   2.965  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.900  -3.181   2.345  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.871  -1.966   3.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.365  -0.450   1.896  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.215  -0.876   0.177  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.619  -2.536   1.036  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.561  -2.794   2.503  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.652  -2.388  -1.139  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.223  -4.995  -0.669  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.020  -4.310  -2.083  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.375  -3.709  -1.676  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.997   3.197   1.227  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.316   3.843   1.173  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.917   5.596   0.433  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.247   3.484  -0.883  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.402   4.388  -2.210  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.521   5.259  -1.107  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.129   6.299  -0.750  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.585   4.614  -0.987  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.728   5.360  -2.143  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   17                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   42                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   43   44   45                                             
CONECT   12   10   13   15                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13                                                            
CONECT   15   12   16    5                                                  
CONECT   16   15   47                                                       
CONECT   17    2   18   29   48                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20   21   27                                             
CONECT   20   19   51   52   53                                             
CONECT   21   19   22   23   54                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   19   62                                             
CONECT   28   27   63   64   65                                             
CONECT   29   17   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   66   67                                             
CONECT   33   32   34   35   68                                             
CONECT   34   33   69   70   71                                             
CONECT   35   33   72   73   74                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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   -0.2288   -2.5450    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -3.8347    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -0.3246    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.6860    2.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -3.1806    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.9655    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.4496    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.8762    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -2.5361    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -2.7941    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515   -2.3881   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231   -4.9947   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -4.3100   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.7087   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.1967    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158    3.8434    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166    5.5957    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    3.4844   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    4.3878   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    5.2593   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    6.2988   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    4.6140   -0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    5.3596   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 15  5  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 28 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 34 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₈H₃₉ClO₆

Average Mass

507.0600 Da

Monoisotopic Mass

506.24352 Da

IUPAC Name

(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate

Traditional Name

(2R,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)C(\C)=C\CC1=C(O)C(C=O)=C(C)C(Cl)=C1O

InChI Identifier

InChI=1S/C28H39ClO6/c1-15(2)12-24(32)35-23(13-28(7)17(4)9-11-22(31)19(28)6)16(3)8-10-20-26(33)21(14-30)18(5)25(29)27(20)34/h8,14-15,17,19,23,33-34H,9-13H2,1-7H3/b16-8+/t17-,19+,23-,28+/m1/s1

InChI Key

CJUHWKPMXGYAGR-CVGSNDQKSA-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, 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
Cylindrocarpon lucidum	NPAtlas	11667727

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
4-halophenol
2-halophenol
M-cresol
2-chlorophenol
4-chlorophenol
Resorcinol
Chlorobenzene
Fatty acid ester
Halobenzene
Phenol
Toluene
Benzenoid
Fatty acyl
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Vinylogous acid
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.72	ALOGPS
logP	7.66	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.73 m³·mol⁻¹	ChemAxon
Polarizability	54.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008767

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8919529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10744198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh SB, Ball RG, Bills GF, Cascales C, Gibbs JB, Goetz MA, Hoogsteen K, Jenkins RG, Liesch JM, Lingham RB, Silverman KC, Zink DL: Chemistry and Biology of Cylindrols: Novel Inhibitors of Ras Farnesyl-Protein Transferase from Cylindrocarpon lucidum. J Org Chem. 1996 Nov 1;61(22):7727-7737. doi: 10.1021/jo961074p. [PubMed:11667727 ]

Showing NP-Card for Cylindrol A4 (NP0003898)

MOL for NP0003898 (Cylindrol A4)

3D MOL for NP0003898 (Cylindrol A4)

3D SDF for NP0003898 (Cylindrol A4)

3D-SDF for NP0003898 (Cylindrol A4)

PDB for NP0003898 (Cylindrol A4)

3D PDB for NP0003898 (Cylindrol A4)

SMILES for NP0003898 (Cylindrol A4)

INCHI for NP0003898 (Cylindrol A4)

Structure for NP0003898 (Cylindrol A4)

3D Structure for NP0003898 (Cylindrol A4)