NP-MRD: Showing NP-Card for Penicillactone C (NP0012151)

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Record Information

Version

2.0

Created at

2021-01-05 21:37:16 UTC

Updated at

2021-07-15 17:10:58 UTC

NP-MRD ID

NP0012151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicillactone C

Provided By

NPAtlas

Description

Penicillactone C is found in Penicillium and Penicillium dangeardii. Based on a literature review very few articles have been published on methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-2,5-dihydrofuran-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]Nonane-6-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

 76 78  0  0  0  0            999 V2000
   -9.6854    1.6890   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.7403   -0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6665    1.1142   -1.7573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4354    0.2524   -1.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5807    0.4165   -0.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4335   -0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5566   -0.1690    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2916   -0.8902    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.0751    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.3176    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6728    0.2716    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.1086    1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.0422    3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.5857    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.4724   -0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700   -0.4046   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    0.2291   -1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -0.7938   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0842   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    0.4308    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5628   -0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0126    2.4049    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    2.2621    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.1585    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    1.0478    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.1628   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.9192   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.4484    0.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6793   -1.6758    0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671   -2.6382    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5772    2.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.8712    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.8273   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -4.7379   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.4741   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.1903   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.1445   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.2882    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.3739    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1869    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.7047   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    1.3634   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    1.7218    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    0.9803    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -0.2928   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    2.1604   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    1.0919   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.8129   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    0.4857   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1722    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.4692   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.0902   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.4910   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.4219    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.9797    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.2437    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4730    5.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.6973    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    1.4576    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.8016   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.0033   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    0.8277   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.1290   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.0336    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.1441    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    2.2397   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6911   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.2882    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.0167    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.8610   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.8623   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9553   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.0568    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -2.3610    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.1972   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.7620   -3.0013 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40  7  1  0  0  0  0
 29 10  1  0  0  0  0
 35 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  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
  7 54  1  1  0  0  0
  8 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  6  0  0  0
 17 62  1  6  0  0  0
 18 63  1  0  0  0  0
 19 64  1  1  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -9.6854    1.6890   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.7403   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665    1.1142   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    0.2524   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.4165   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4335   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.1690    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2916   -0.8902    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.0751    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.3176    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6728    0.2716    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.1086    1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.0422    3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.5857    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.4724   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.4046   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    0.2291   -1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -0.7938   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0842   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    0.4308    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5628   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126    2.4049    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    2.2621    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.1585    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    1.0478    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.1628   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.9192   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.4484    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.6758    0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671   -2.6382    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5772    2.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.8712    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.8273   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -4.7379   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.4741   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.1903   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.1445   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.2882    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.3739    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1869    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.7047   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    1.3634   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    1.7218    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    0.9803    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -0.2928   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    2.1604   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    1.0919   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.8129   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    0.4857   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1722    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.4692   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.0902   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.4910   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.4219    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.9797    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.2437    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4730    5.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.6973    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    1.4576    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.8016   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.0033   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    0.8277   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.1290   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.0336    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.1441    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    2.2397   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6911   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.2882    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.0167    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.8610   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.8623   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9553   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.0568    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -2.3610    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.1972   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.7620   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
  9 38  1  0
 38 39  2  0
 38 40  1  0
 40  7  1  0
 29 10  1  0
 35 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  6
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 36 75  1  0
 37 76  1  0
M  END


  Mrv1652307012121583D          

 76 78  0  0  0  0            999 V2000
   -9.6854    1.6890   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.7403   -0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6665    1.1142   -1.7573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4354    0.2524   -1.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5807    0.4165   -0.6975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4335   -0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5566   -0.1690    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2916   -0.8902    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.0751    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.3176    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6728    0.2716    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.1086    1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.0422    3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.5857    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.4724   -0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700   -0.4046   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    0.2291   -1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -0.7938   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0842   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    0.4308    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5628   -0.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0126    2.4049    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    2.2621    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.1585    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    1.0478    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.1628   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.9192   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.4484    0.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6793   -1.6758    0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671   -2.6382    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5772    2.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.8712    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.8273   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -4.7379   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.4741   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.1903   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.1445   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.2882    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.3739    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1869    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.7047   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    1.3634   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    1.7218    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    0.9803    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -0.2928   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    2.1604   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    1.0919   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.8129   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    0.4857   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1722    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.4692   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.0902   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.4910   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.4219    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.9797    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.2437    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4730    5.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.6973    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    1.4576    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.8016   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.0033   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    0.8277   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.1290   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.0336    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.1441    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    2.2397   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6911   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.2882    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.0167    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.8610   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.8623   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9553   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.0568    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -2.3610    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.1972   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.7620   -3.0013 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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40  7  1  0  0  0  0
 29 10  1  0  0  0  0
 35 29  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  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
  7 54  1  1  0  0  0
  8 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  6  0  0  0
 17 62  1  6  0  0  0
 18 63  1  0  0  0  0
 19 64  1  1  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 36 75  1  0  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C([H])=C1/C(=O)OC(=O)[C@@]11C([H])([H])[C@@]([H])(C([H])([H])[C@@]1(C(=O)OC([H])([H])[H])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O12/c1-4-5-6-7-9-17-12-18(23(33)39-17)27(25(35)38-3)13-16(22(32)20(30)10-8-11-21(31)37-2)14-28(27)19(15-29)24(34)40-26(28)36/h8,11-12,15-17,20,22,29-30,32H,4-7,9-10,13-14H2,1-3H3/b11-8-,19-15+/t16-,17+,20+,22+,27+,28-/m1/s1

> <INCHI_KEY>
ULUMNLCJERAXQP-JWCHVQLNSA-N

> <FORMULA>
C28H36O12

> <MOLECULAR_WEIGHT>
564.584

> <EXACT_MASS>
564.220676599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.58920684689133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-2,5-dihydrofuran-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]nonane-6-carboxylate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.758660489999998

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.318430941439818

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.876804093977987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1741508535690794

> <JCHEM_POLAR_SURFACE_AREA>
182.95999999999998

> <JCHEM_REFRACTIVITY>
138.65499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-5H-furan-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]nonane-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
   -9.6854    1.6890   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.7403   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665    1.1142   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    0.2524   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.4165   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4335   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.1690    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2916   -0.8902    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.0751    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.3176    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6728    0.2716    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.1086    1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.0422    3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.5857    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.4724   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.4046   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    0.2291   -1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -0.7938   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0842   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    0.4308    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5628   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126    2.4049    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    2.2621    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.1585    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    1.0478    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.1628   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.9192   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.4484    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.6758    0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671   -2.6382    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5772    2.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.8712    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.8273   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -4.7379   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.4741   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.1903   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.1445   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.2882    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.3739    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1869    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.7047   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    1.3634   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    1.7218    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    0.9803    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -0.2928   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    2.1604   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    1.0919   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.8129   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    0.4857   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1722    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.4692   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.0902   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.4910   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.4219    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.9797    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.2437    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4730    5.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.6973    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    1.4576    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.8016   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.0033   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    0.8277   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.1290   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.0336    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.1441    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    2.2397   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6911   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.2882    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.0167    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.8610   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.8623   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9553   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.0568    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -2.3610    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.1972   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.7620   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
  9 38  1  0
 38 39  2  0
 38 40  1  0
 40  7  1  0
 29 10  1  0
 35 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  6
 17 62  1  6
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 36 75  1  0
 37 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.685   1.689  -0.531  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.484   0.740  -0.554  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.667   1.114  -1.757  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.435   0.252  -1.917  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.581   0.417  -0.698  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.304  -0.434  -0.795  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.557  -0.169   0.484  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.292  -0.890   0.600  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.255  -0.075   0.632  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.202  -0.318   0.739  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.673   0.272   2.026  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.606   1.109   1.995  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.150  -0.042   3.254  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.683   0.586   4.401  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.948   0.472  -0.354  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.070  -0.405  -0.775  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.340   0.229  -1.155  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.247  -0.794  -1.517  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.030   1.084  -0.163  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.444   0.431   0.995  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.343   1.563  -0.838  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.013   2.405   0.151  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.184   2.262   0.702  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.053   1.159   0.381  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.197   1.048   0.940  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.753   0.163  -0.513  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.595  -0.919  -0.833  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.196  -1.448   0.343  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.679  -1.676   0.582  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.467  -2.638   1.663  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.024  -2.577   2.829  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.904  -3.871   1.129  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.791  -3.827  -0.256  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.082  -4.738  -1.105  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.250  -2.474  -0.574  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.428  -2.190  -1.658  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.705  -3.144  -2.613  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.790   1.288   0.563  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.150   2.374   0.566  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.165   1.187   0.491  0.00  0.00           O+0
HETATM   41  H   UNK     0      -9.359   2.705  -0.804  0.00  0.00           H+0
HETATM   42  H   UNK     0     -10.456   1.363  -1.262  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.151   1.722   0.474  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.935   0.980   0.396  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.841  -0.293  -0.583  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.281   2.160  -1.577  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.314   1.092  -2.658  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.807  -0.813  -1.903  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.898   0.486  -2.834  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.082   0.172   0.238  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.226   1.469  -0.634  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.699  -0.090  -1.645  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.580  -1.491  -0.827  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.188  -0.422   1.360  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.115  -1.980   0.663  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.714   0.244   4.618  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.008   0.473   5.287  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.769   1.697   4.248  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.311   1.458   0.076  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.274   0.802  -1.166  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.707  -1.003  -1.662  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.224   0.828  -2.087  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.639  -1.129  -0.671  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.489   2.034   0.068  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.516   1.144   1.701  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.021   2.240  -1.681  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.856   0.691  -1.205  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.437   3.288   0.475  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.531   3.017   1.447  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.556  -0.861  -0.254  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.082  -1.862  -0.560  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.787  -0.955  -1.910  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.671  -1.057   1.238  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.696  -2.361   0.022  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.775  -1.197  -1.809  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.008  -3.762  -3.001  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   40   54                                             
CONECT    8    7    9   55                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   15   29                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   56   57   58                                             
CONECT   15   10   16   59   60                                             
CONECT   16   15   17   28   61                                             
CONECT   17   16   18   19   62                                             
CONECT   18   17   63                                                       
CONECT   19   17   20   21   64                                             
CONECT   20   19   65                                                       
CONECT   21   19   22   66   67                                             
CONECT   22   21   23   68                                                  
CONECT   23   22   24   69                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   70   71   72                                             
CONECT   28   16   29   73   74                                             
CONECT   29   28   30   10   35                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   29                                                  
CONECT   36   35   37   75                                                  
CONECT   37   36   76                                                       
CONECT   38    9   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    7                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
   -9.6854    1.6890   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4837    0.7403   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665    1.1142   -1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    0.2524   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    0.4165   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4335   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.1690    0.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2916   -0.8902    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549   -0.0751    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2022   -0.3176    0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6728    0.2716    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    1.1086    1.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -0.0422    3.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.5857    4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.4724   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.4046   -0.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3401    0.2291   -1.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -0.7938   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0842   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4439    0.4308    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.5628   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126    2.4049    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    2.2621    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.1585    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1969    1.0478    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.1628   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.9192   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.4484    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793   -1.6758    0.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4671   -2.6382    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.5772    2.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -3.8712    1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -3.8273   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -4.7379   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -2.4741   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -2.1903   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -3.1445   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904    1.2882    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503    2.3739    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1869    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3586    2.7047   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4558    1.3634   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1509    1.7218    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9346    0.9803    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8407   -0.2928   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2810    2.1604   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140    1.0919   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8074   -0.8129   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8978    0.4857   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.1722    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    1.4692   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -0.0902   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797   -1.4910   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.4219    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -1.9797    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    0.2437    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4730    5.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    1.6973    4.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    1.4576    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.8016   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -1.0033   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    0.8277   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -1.1290   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.0336    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    1.1441    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213    2.2397   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563    0.6911   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4367    3.2882    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.0167    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.8610   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0817   -1.8623   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7875   -0.9553   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.0568    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -2.3610    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.1972   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076   -3.7620   -3.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
  9 38  1  0
 38 39  2  0
 38 40  1  0
 40  7  1  0
 29 10  1  0
 35 29  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
 14 56  1  0
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 15 59  1  0
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 22 68  1  0
 23 69  1  0
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 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 36 75  1  0
 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-2,5-dihydrofuran-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]nonane-6-carboxylic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₂

Average Mass

564.5840 Da

Monoisotopic Mass

564.22068 Da

IUPAC Name

methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-2,5-dihydrofuran-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]nonane-6-carboxylate

Traditional Name

methyl (4Z,5R,6R,8R)-8-[(1S,2S,4Z)-1,2-dihydroxy-6-methoxy-6-oxohex-4-en-1-yl]-6-[(5S)-5-hexyl-2-oxo-5H-furan-3-yl]-4-(hydroxymethylidene)-1,3-dioxo-2-oxaspiro[4.4]nonane-6-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@H]1OC(=O)C(=C1)[C@@]1(C[C@H](C[C@@]11C(=O)OC(=O)\C1=C/O)[C@H](O)[C@@H](O)C\C=C/C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C28H36O12/c1-4-5-6-7-9-17-12-18(23(33)39-17)27(25(35)38-3)13-16(22(32)20(30)10-8-11-21(31)37-2)14-28(27)19(15-29)24(34)40-26(28)36/h8,11-12,15-17,20,22,29-30,32H,4-7,9-10,13-14H2,1-3H3/b11-8-,19-15+/t16-,17+,20+,22+,27+,28-/m1/s1

InChI Key

ULUMNLCJERAXQP-JWCHVQLNSA-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
Penicillium	NPAtlas	24093807
Penicillium dangeardii	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	1.7	ALOGPS
logP	2.76	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	138.66 m³·mol⁻¹	ChemAxon
Polarizability	57.59 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

NPA013604

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102109597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Penicillactone C (NP0012151)

MOL for NP0012151 (Penicillactone C)

3D MOL for NP0012151 (Penicillactone C)

3D SDF for NP0012151 (Penicillactone C)

3D-SDF for NP0012151 (Penicillactone C)

PDB for NP0012151 (Penicillactone C)

3D PDB for NP0012151 (Penicillactone C)

SMILES for NP0012151 (Penicillactone C)

INCHI for NP0012151 (Penicillactone C)

Structure for NP0012151 (Penicillactone C)

3D Structure for NP0012151 (Penicillactone C)