NP-MRD: Showing NP-Card for Hainanic acid A (NP0013540)

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Record Information

Version

1.0

Created at

2021-01-05 22:52:15 UTC

Updated at

2021-07-15 17:14:45 UTC

NP-MRD ID

NP0013540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hainanic acid A

Provided By

NPAtlas

Description

Hainanic acid A is also known as hainanate a. Hainanic acid A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Hainanic acid A is found in Ganoderma. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on hainanic acid A (PMID: 25457485) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106573D          

 79 82  0  0  0  0            999 V2000
    7.7845    1.2332    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.0421    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.5590    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1817    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4456   -0.6692    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1556    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1905   -1.2213   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637   -2.2175    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.2372   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -2.6107   -1.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7611   -0.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3189   -0.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8157   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.0138   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.3095   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5177    0.7934   -0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6931   -0.6972   -0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707   -1.1086    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2787    1.0069    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8602    1.4255   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    1.6544   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.1206   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.0807    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -0.9140   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.2379   -0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5400    0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6496   -1.9815    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.1678    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    3.3860    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    4.1349    1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.9409    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    1.9388    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6760    2.1881    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5308   -2.6552   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0626    2.1350    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6404   -1.0184    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -2.1491    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.1078    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.6403    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.5222    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.8994   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.8710   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    3.3404   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.9406    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.7453    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6225   -1.2850   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9241    3.5591    2.0621 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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18  9  1  0  0  0  0
 29 20  1  0  0  0  0
 18 12  1  0  0  0  0
 31 14  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  6  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
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 13 55  1  0  0  0  0
 16 56  1  0  0  0  0
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 17 59  1  0  0  0  0
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 19 61  1  0  0  0  0
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 29 76  1  6  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    7.7845    1.2332    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.0421    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.5590    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1817    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5896    0.1556    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.2213   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637   -2.2175    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.2372   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -2.6107   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7611   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3189   -0.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8157   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.0138   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0213    4.1349    1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2250    2.9406    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.7453    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -0.0693    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    1.0805    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.4845   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.2850   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.8037   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.5009   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.3004    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.2938    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    3.5591    2.0621 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 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
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 35 79  1  0
M  END


  Mrv1652307042106573D          

 79 82  0  0  0  0            999 V2000
    7.7845    1.2332    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.0421    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.5590    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1817    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4456   -0.6692    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1556    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1905   -1.2213   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637   -2.2175    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.2372   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -2.6107   -1.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7611   -0.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3189   -0.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8157   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.0138   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.3095   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    1.2824   -0.4434 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5177    0.7934   -0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6931   -0.6972   -0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707   -1.1086    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.7958    0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2787    1.0069    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.0668   -0.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9223    2.5331   -0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8602    1.4255   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    1.6544   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.1206   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.0807    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -0.9140   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.2379   -0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5400    0.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6496   -1.9815    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.1678    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    3.3860    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    4.1349    1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.9409    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    1.9388    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6222   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    0.6315    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.1881    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.1142   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -0.8903    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.9448   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.4176    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -1.4388   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.6045    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -3.1287    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7046    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.6082   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -3.4330   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.6552   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.3061   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -3.2696   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.6207   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.0692   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.4835   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.1350    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.7526   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    1.2209   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.2188    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.3827    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.0184    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -2.1491    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.1078    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.6403    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.5222    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.8994   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.8710   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    3.3404   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.9406    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.7453    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -0.0693    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    1.0805    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.4845   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.2850   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.8037   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.5009   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.3004    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.2938    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    3.5591    2.0621 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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18  9  1  0  0  0  0
 29 20  1  0  0  0  0
 18 12  1  0  0  0  0
 31 14  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  6  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 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
 28 75  1  0  0  0  0
 29 76  1  6  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23+,28-,29-,30+/m1/s1

> <INCHI_KEY>
WCPRSKXCWMBEHO-DLDLXSDHSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.07978318477905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
5.5637983973333345

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.882250064389371

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664182925904544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.880264120268352

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
137.64830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    7.7845    1.2332    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.0421    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.5590    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1817    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4456   -0.6692    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1556    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.2213   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637   -2.2175    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.2372   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -2.6107   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7611   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3189   -0.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8157   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.0138   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.3095   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    1.2824   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    0.7934   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.6972   -0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707   -1.1086    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.7958    0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2787    1.0069    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.0668   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    2.5331   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.4255   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    1.6544   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.1206   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.0807    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -0.9140   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.2379   -0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5400    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.9815    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.1678    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    3.3860    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    4.1349    1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.9409    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    1.9388    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6222   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    0.6315    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.1881    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.1142   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -0.8903    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.9448   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.4176    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -1.4388   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.6045    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -3.1287    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7046    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.6082   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -3.4330   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.6552   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.3061   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -3.2696   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.6207   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.0692   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.4835   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.1350    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.7526   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    1.2209   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.2188    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.3827    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.0184    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -2.1491    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.1078    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.6403    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.5222    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.8994   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.8710   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    3.3404   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.9406    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.7453    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -0.0693    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    1.0805    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.4845   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.2850   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.8037   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.5009   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.3004    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.2938    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    3.5591    2.0621 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  6
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 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
 28 75  1  0
 29 76  1  6
 30 77  1  0
 30 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.785   1.233   0.481  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.686   2.042   1.009  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.458   1.559   1.069  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.095   0.182   0.615  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.446  -0.669   1.646  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.590   0.156   0.318  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  -1.221  -0.154  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.464  -2.217   0.894  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.878  -1.237  -0.839  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.498  -2.611  -1.323  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005  -2.761  -0.997  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.425  -1.319  -0.996  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.381  -0.816  -2.434  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.688  -1.014  -0.346  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.929   0.310  -0.215  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.876   1.282  -0.443  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.518   0.793  -0.259  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.693  -0.697  -0.178  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.471  -1.109   1.245  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.297   0.796   0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.279   1.007   1.652  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.507   2.067  -0.604  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.922   2.533  -0.661  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.860   1.426  -1.010  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.743   1.654  -1.827  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.688   0.121  -0.365  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.430   0.081   0.937  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.370  -0.914  -1.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.261  -0.238  -0.298  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.009  -1.540   0.473  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.650  -1.982   0.133  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.320  -3.168   0.250  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.930   3.386   1.476  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.021   4.135   1.947  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.205   3.941   1.433  0.00  0.00           O+0
HETATM   36  H   UNK     0       8.597   1.939   0.141  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.553   0.622  -0.396  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.286   0.632   1.292  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.676   2.188   1.464  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.664  -0.114  -0.290  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.415  -0.890   1.525  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.434   0.945  -0.447  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.063   0.418   1.273  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.941  -1.439  -0.988  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.500  -2.604   0.825  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.832  -3.129   0.902  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.417  -1.705   1.903  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.024  -0.608  -1.775  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.090  -3.433  -0.902  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.531  -2.655  -2.458  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.549  -3.306  -1.763  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.037  -3.270  -0.038  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.097  -1.621  -3.122  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.262   0.069  -2.551  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.424  -0.484  -2.707  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.063   2.135   0.278  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.046   1.753  -1.451  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.136   1.221  -1.075  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.938   1.219   0.689  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.915  -0.383   1.985  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.640  -1.018   1.437  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.725  -2.149   1.476  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.140   2.108   1.826  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.184   0.640   2.168  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.415   0.522   2.156  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.887   2.899  -0.213  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.177   1.871  -1.654  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.969   3.340  -1.438  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.225   2.941   0.318  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.166  -0.745   1.595  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.519  -0.069   0.673  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.433   1.081   1.464  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.213  -0.485  -1.819  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.622  -1.285  -2.037  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.644  -1.804  -0.672  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.950  -0.501  -1.357  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.025  -1.300   1.560  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.785  -2.294   0.218  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.924   3.559   2.062  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6   40                                             
CONECT    5    4   41                                                       
CONECT    6    4    7   42   43                                             
CONECT    7    6    8    9   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   10   18   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   56   57                                             
CONECT   17   16   18   58   59                                             
CONECT   18   17   19    9   12                                             
CONECT   19   18   60   61   62                                             
CONECT   20   15   21   22   29                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   73   74   75                                             
CONECT   29   26   30   20   76                                             
CONECT   30   29   31   77   78                                             
CONECT   31   30   32   14                                                  
CONECT   32   31                                                            
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   79                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    7.7845    1.2332    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857    2.0421    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    1.5590    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.1817    0.6151 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4456   -0.6692    1.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1556    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -1.2213   -0.1544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637   -2.2175    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.2372   -0.8388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4978   -2.6107   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -2.7611   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -1.3189   -0.9961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3809   -0.8157   -2.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -1.0138   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    0.3095   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    1.2824   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177    0.7934   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -0.6972   -0.1775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4707   -1.1086    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.7958    0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2787    1.0069    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    2.0668   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223    2.5331   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8602    1.4255   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432    1.6544   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    0.1206   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    0.0807    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3705   -0.9140   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.2379   -0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0086   -1.5400    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -1.9815    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -3.1678    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    3.3860    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    4.1349    1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.9409    1.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965    1.9388    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5533    0.6222   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859    0.6315    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.1881    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -0.1142   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4147   -0.8903    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.9448   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    0.4176    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -1.4388   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -2.6045    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -3.1287    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -1.7046    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.6082   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -3.4330   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.6552   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.3061   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -3.2696   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -1.6207   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.0692   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -0.4835   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    2.1350    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    1.7526   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    1.2209   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    1.2188    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.3827    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.0184    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -2.1491    1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    2.1078    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.6403    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.5222    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    2.8994   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766    1.8710   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    3.3404   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    2.9406    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.7453    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5189   -0.0693    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328    1.0805    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126   -0.4845   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225   -1.2850   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6445   -1.8037   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497   -0.5009   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -1.3004    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845   -2.2938    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    3.5591    2.0621 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
  4  6  1  0
  6  7  1  0
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  9 10  1  0
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  2 33  1  0
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  1 36  1  0
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  1 38  1  0
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  6 42  1  0
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 30 78  1  0
 35 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+)-Hainanic acid a	ChEBI
(+)-Hainanate a	Generator
Hainanate a	Generator
(2E,4S,6R)-4-Hydroxy-2-methyl-6-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]hept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

Traditional Name

(2E,4S,6R)-4-hydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/b18-15+/t17-,19+,20-,23?,28-,29-,30+/m1/s1

InChI Key

WCPRSKXCWMBEHO-DLDLXSDHSA-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
Ganoderma	NPAtlas	25457485

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	4.94	ALOGPS
logP	5.56	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.65 m³·mol⁻¹	ChemAxon
Polarizability	56.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008434

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585452

PDB ID

Not Available

ChEBI ID

180457

Good Scents ID

Not Available

References

General References

Peng X, Liu J, Xia J, Wang C, Li X, Deng Y, Bao N, Zhang Z, Qiu M: Lanostane triterpenoids from Ganoderma hainanense J. D. Zhao. Phytochemistry. 2015 Jun;114:137-45. doi: 10.1016/j.phytochem.2014.10.009. Epub 2014 Oct 31. [PubMed:25457485 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]
Rossouw HM, Nagel SE, Pillay TS: Comparability of 11 different equations for estimating LDL cholesterol on different analysers. Clin Chem Lab Med. 2021 Aug 11. pii: cclm-2021-0747. doi: 10.1515/cclm-2021-0747. [PubMed:34384146 ]
Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145 ]
Lombardi Y, Hiesse C, Ridel C, Touzot M: From combined heart-kidney to kidney transplantation program: what nephrologists should know about dilated cardiomyopathy. Transpl Int. 2021 Aug;34(8):1573-1575. doi: 10.1111/tri.13948. [PubMed:34384144 ]
Anderson LL, Heblinski M, Absalom NL, Hawkins NA, Bowen M, Benson MJ, Zhang F, Bahceci D, Doohan PT, Chebib M, McGregor IS, Kearney JA, Arnold JC: Cannabigerolic acid, a major biosynthetic precursor molecule in cannabis, exhibits divergent effects on seizures in mouse models of epilepsy. Br J Pharmacol. 2021 Aug 12. doi: 10.1111/bph.15661. [PubMed:34384142 ]
Kennedy LJ, Cukier S, Khoury L, Steeves D: 'You drink at home so they can go to work safely': A case study exploring alcohol marketing during the COVID-19 pandemic. Drug Alcohol Rev. 2021 Aug 12. doi: 10.1111/dar.13374. [PubMed:34384143 ]
Voerman E, Jaddoe VWV, Shokry E, Ruijter GJG, Felix JF, Koletzko B, Gaillard R: Associations of maternal and infant metabolite profiles with foetal growth and the odds of adverse birth outcomes. Pediatr Obes. 2021 Aug 12:e12844. doi: 10.1111/ijpo.12844. [PubMed:34384140 ]
Milakovic L, Hintermeier P, Liu Y, Barath E, Lercher J: Influence of intracrystalline ionic strength in MFI zeolites on aqueous phase dehydration of methylcyclohexanols. Angew Chem Int Ed Engl. 2021 Aug 12. doi: 10.1002/anie.202107947. [PubMed:34384139 ]
Chou KT, Tsai YL, Yeh WY, Chen YM, Huang N, Cheng HM: Risk of work-related injury in workers with obstructive sleep apnea: A systematic review and meta-analysis. J Sleep Res. 2021 Aug 12:e13446. doi: 10.1111/jsr.13446. [PubMed:34384138 ]

Showing NP-Card for Hainanic acid A (NP0013540)

MOL for NP0013540 (Hainanic acid A)

3D MOL for NP0013540 (Hainanic acid A)

3D SDF for NP0013540 (Hainanic acid A)

3D-SDF for NP0013540 (Hainanic acid A)

PDB for NP0013540 (Hainanic acid A)

3D PDB for NP0013540 (Hainanic acid A)

SMILES for NP0013540 (Hainanic acid A)

INCHI for NP0013540 (Hainanic acid A)

Structure for NP0013540 (Hainanic acid A)

3D Structure for NP0013540 (Hainanic acid A)