NP-MRD: Showing NP-Card for pseudoferic acid B (NP0041291)

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Record Information

Version

2.0

Created at

2021-06-20 23:14:25 UTC

Updated at

2021-06-30 00:15:43 UTC

NP-MRD ID

NP0041291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudoferic acid B

Provided By

JEOL Database JEOL Logo

Description

Pseudoferic acid B, also known as pseudoferate b, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. pseudoferic acid B is found in Pseudolarix kaempferi. pseudoferic acid B was first documented in 2012 (Wu, X.-D., et al.). Based on a literature review very few articles have been published on Pseudoferic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101143D          

 74 77  0  0  0  0            999 V2000
    2.5554    1.3145   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9800   -4.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0942   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.7347   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535    3.5316   -2.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6334    2.8331   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.6604   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9056   -2.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0812   -1.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4410   -0.9897   -0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5188    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0472   -1.1166   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8965    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.1267    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0489    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9183    4.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4393    0.4263    4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.8782    3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.5681    5.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.3093    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.4668    5.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -2.3405    3.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3216    2.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0770   -3.3733    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.3038    1.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3034    1.0518    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6586    1.6813    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.8767   -3.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586    1.0454   -4.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.7956   -3.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4501    3.8863   -4.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7140    4.6130   -3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    4.4249   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.5669   -4.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.2328   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.8261   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.6431   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.5953   -6.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.1468   -6.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    3.4979   -4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    3.8415   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.4636   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.3725   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.2570   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.4609   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.7364   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.0683   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.0041   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.2064   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7468   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.9111    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.6794    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.9049    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.0972    5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9074    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -3.3269    4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1450    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5963    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -3.4998    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -3.1044    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -4.3497    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2920    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    2.2604    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.3906    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    2.7769    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4284    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.6676   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.5830   -4.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.2375   -4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    2.1660   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    3.2779   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    3.4511   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    4.6326   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    5.9616   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  6  0  0  0
  4 28  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 26  1  0  0  0  0
 20 21  2  0  0  0  0
  4  2  1  0  0  0  0
  8 44  1  6  0  0  0
 28 30  1  0  0  0  0
 11 12  1  6  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  1  1  0  0  0
  7  6  2  0  0  0  0
  4 40  1  6  0  0  0
  8 28  1  0  0  0  0
 13 52  1  1  0  0  0
  2  1  2  3  0  0  0
 15 16  1  0  0  0  0
 11 26  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  0  0  0  0
 26 25  1  0  0  0  0
 32 34  1  0  0  0  0
 25 14  1  0  0  0  0
 32 33  2  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 24 59  1  0  0  0  0
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 24 61  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 19 55  1  0  0  0  0
 34 74  1  0  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    2.5554    1.3145   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9800   -4.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0942   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.7347   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535    3.5316   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.8331   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.6604   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9056   -2.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0812   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.9897   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5188    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0472   -1.1166   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8965    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.1267    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0489    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9183    4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    0.4263    4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.8782    3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.5681    5.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.3093    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.4668    5.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -2.3405    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3216    2.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0770   -3.3733    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.3038    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9034    3.8415   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.4636   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.3725   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
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  7  8  1  0
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 15 20  1  0
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  4  2  1  0
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  3  2  1  0
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  2  1  2  3
 15 16  1  0
 11 26  1  0
 16 17  1  0
  4  5  1  0
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  5  6  1  0
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 11 10  1  0
 31 32  1  0
 26 25  1  0
 32 34  1  0
 25 14  1  0
 32 33  2  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  1 35  1  0
  1 36  1  0
 25 62  1  0
 25 63  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  1
 12 49  1  0
 12 50  1  0
 12 51  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 34 74  1  0
M  END


  Mrv1652306212101143D          

 74 77  0  0  0  0            999 V2000
    2.5554    1.3145   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9800   -4.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0942   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.7347   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535    3.5316   -2.4862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6334    2.8331   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.6604   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9056   -2.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0812   -1.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4410   -0.9897   -0.6660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5188    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0472   -1.1166   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8965    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.1267    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0489    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9183    4.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4393    0.4263    4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.8782    3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.5681    5.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.3093    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.4668    5.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -2.3405    3.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3216    2.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0770   -3.3733    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.3038    1.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3034    1.0518    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6586    1.6813    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.8767   -3.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586    1.0454   -4.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.7956   -3.1064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4501    3.8863   -4.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7140    4.6130   -3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    4.4249   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.5669   -4.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.2328   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.8261   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.6431   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.5953   -6.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.1468   -6.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    3.4979   -4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    3.8415   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.4636   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.3725   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.2570   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.4609   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.7364   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.0683   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.0041   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.2064   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7468   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.9111    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.6794    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.9049    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.0972    5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9074    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -3.3269    4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1450    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5963    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -3.4998    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -3.1044    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -4.3497    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2920    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    2.2604    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.3906    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    2.7769    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4284    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.6676   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.5830   -4.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.2375   -4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    2.1660   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    3.2779   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    3.4511   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    4.6326   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    5.9616   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  6  0  0  0
  4 28  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 26  1  0  0  0  0
 20 21  2  0  0  0  0
  4  2  1  0  0  0  0
  8 44  1  6  0  0  0
 28 30  1  0  0  0  0
 11 12  1  6  0  0  0
 30 31  1  0  0  0  0
 23 24  1  0  0  0  0
  3  2  1  0  0  0  0
 26 27  1  1  0  0  0
  7  6  2  0  0  0  0
  4 40  1  6  0  0  0
  8 28  1  0  0  0  0
 13 52  1  1  0  0  0
  2  1  2  3  0  0  0
 15 16  1  0  0  0  0
 11 26  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  2  0  0  0  0
  5  6  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 31 32  1  0  0  0  0
 26 25  1  0  0  0  0
 32 34  1  0  0  0  0
 25 14  1  0  0  0  0
 32 33  2  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 19 55  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C1=C2C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O5/c1-16(2)20-7-8-22-21(27(20,4)11-10-24(31)32)9-12-28(5)26-17(3)13-23(30)18(14-25(33)34)19(26)15-29(22,28)6/h8,17,20-21,26H,1,7,9-15H2,2-6H3,(H,31,32)(H,33,34)/t17-,20+,21-,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
BKDDCVZHHNTXDX-VTPAXTATSA-N

> <FORMULA>
C29H40O5

> <MOLECULAR_WEIGHT>
468.634

> <EXACT_MASS>
468.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.238657430306176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,4S,4aS,6aR,6bS,7R,11aR)-10-(carboxymethyl)-4,6a,7,11a-tetramethyl-9-oxo-3-(prop-1-en-2-yl)-2H,3H,4H,4aH,5H,6H,6aH,6bH,7H,8H,9H,11H,11aH-cyclohexa[a]fluoren-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.824474196999999

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.976814253928113

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.267740809969034

> <JCHEM_PKA_STRONGEST_BASIC>
-5.672226730463714

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
132.3032

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,4S,4aS,6aR,6bS,7R,11aR)-10-(carboxymethyl)-4,6a,7,11a-tetramethyl-9-oxo-3-(prop-1-en-2-yl)-2H,3H,4aH,5H,6H,6bH,7H,8H,11H-cyclohexa[a]fluoren-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
    2.5554    1.3145   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9800   -4.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0942   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.7347   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535    3.5316   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.8331   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.6604   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9056   -2.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0812   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.9897   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5188    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0472   -1.1166   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8965    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.1267    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0489    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9183    4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    0.4263    4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.8782    3.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.5681    5.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -1.3093    4.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -1.4668    5.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -2.3405    3.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -2.3216    2.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0770   -3.3733    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    1.3038    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.0518    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6586    1.6813    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    1.8767   -3.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586    1.0454   -4.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.7956   -3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    3.8863   -4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    4.6130   -3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    4.4249   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.5669   -4.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.2328   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.8261   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.6431   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.5953   -6.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.1468   -6.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    3.4979   -4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    3.8415   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.4636   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.3725   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.2570   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.4609   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.7364   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.0683   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.0041   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.2064   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7468   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -0.9111    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -0.6794    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.9049    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.0972    5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9074    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -3.3269    4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1450    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5963    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -3.4998    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -3.1044    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -4.3497    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2920    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    2.2604    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.3906    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    2.7769    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4284    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.6676   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.5830   -4.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.2375   -4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    2.1660   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    3.2779   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    3.4511   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    4.6326   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    5.9616   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 13 14  1  0
 28 29  1  6
  4 28  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 13 23  1  0
 14 15  2  0
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 23 24  1  0
  3  2  1  0
 26 27  1  1
  7  6  2  0
  4 40  1  6
  8 28  1  0
 13 52  1  1
  2  1  2  3
 15 16  1  0
 11 26  1  0
 16 17  1  0
  4  5  1  0
 17 18  2  0
  5  6  1  0
 17 19  1  0
 11 10  1  0
 31 32  1  0
 26 25  1  0
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 25 14  1  0
 32 33  2  0
  9 45  1  0
  9 46  1  0
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  5 41  1  0
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 29 67  1  0
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 19 55  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.555   1.315  -3.689  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.614   1.980  -4.383  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.744   2.094  -5.883  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.428   2.735  -3.747  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.854   3.532  -2.486  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.633   2.833  -1.174  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.014   1.660  -1.032  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.560   0.906  -2.253  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.700  -0.081  -1.892  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.441  -0.990  -0.666  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.297  -0.519   0.255  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.047  -1.117  -0.278  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.447  -0.897   1.760  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.476   0.127   2.423  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.073  -0.049   3.615  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.007   0.918   4.287  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.439   0.426   4.239  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.282   0.878   3.475  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.719  -0.568   5.113  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.793  -1.309   4.368  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.317  -1.467   5.474  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.142  -2.341   3.774  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.113  -2.322   2.238  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.077  -3.373   1.694  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.707   1.304   1.485  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.303   1.052   0.336  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.659   1.681   0.804  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.874   1.877  -3.462  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.259   1.045  -4.709  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.101   2.796  -3.106  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.450   3.886  -4.127  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.714   4.613  -3.745  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.416   4.425  -2.766  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.032   5.567  -4.642  0.00  0.00           O+0
HETATM   35  H   UNK     0       2.532   1.233  -2.608  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.390   0.826  -4.185  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.888   1.643  -6.390  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.644   1.595  -6.258  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.808   3.147  -6.178  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.169   3.498  -4.493  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.903   3.841  -2.557  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.274   4.464  -2.451  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.991   3.373  -0.300  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.249   0.257  -2.605  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.635   0.461  -1.722  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.905  -0.736  -2.748  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.378  -1.068  -0.099  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.241  -2.004  -1.031  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.976  -2.206  -0.371  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.335  -0.747  -1.261  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.895  -0.911   0.384  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.476  -0.679   2.080  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.982   1.905   3.811  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.721   1.097   5.330  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.921  -0.907   5.590  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.175  -3.327   4.133  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.151  -2.145   4.157  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.904  -2.596   1.928  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.960  -3.500   0.615  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.119  -3.104   1.899  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.886  -4.350   2.152  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.741   1.292   1.121  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.526   2.260   1.987  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.939   1.391   1.821  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.588   2.777   0.814  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.502   1.428   0.160  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.300   1.668  -5.608  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.245   0.583  -4.596  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.542   0.238  -4.893  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.991   2.166  -2.982  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.955   3.278  -2.133  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.607   3.451  -5.118  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.652   4.633  -4.179  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.856   5.962  -4.287  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   37   38   39                                             
CONECT    4   28    2   40    5                                             
CONECT    5    4    6   41   42                                             
CONECT    6    7    5   43                                                  
CONECT    7    8   26    6                                                  
CONECT    8    7    9   44   28                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   13   12   26   10                                             
CONECT   12   11   49   50   51                                             
CONECT   13   11   14   23   52                                             
CONECT   14   13   15   25                                                  
CONECT   15   14   20   16                                                  
CONECT   16   15   17   53   54                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   55                                                       
CONECT   20   15   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   56   57                                             
CONECT   23   13   22   24   58                                             
CONECT   24   23   59   60   61                                             
CONECT   25   26   14   62   63                                             
CONECT   26    7   27   11   25                                             
CONECT   27   26   64   65   66                                             
CONECT   28   29    4   30    8                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   74                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
    2.5554    1.3145   -3.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.9800   -4.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.0942   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276    2.7347   -3.7472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535    3.5316   -2.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.8331   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.6604   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.9056   -2.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6999   -0.0812   -1.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.9897   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967   -0.5188    0.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0472   -1.1166   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.8965    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4756    0.1267    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.0489    3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.9183    4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    0.4263    4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3172   -1.4668    5.4743 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1125   -2.3216    2.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.7067    1.3038    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8739    1.8767   -3.4616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586    1.0454   -4.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010    2.7956   -3.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    3.8863   -4.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    4.6130   -3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    4.4249   -2.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    5.5669   -4.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.2328   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.8261   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.6431   -6.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    1.5953   -6.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.1468   -6.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    3.4979   -4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    3.8415   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    4.4636   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.3725   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.2570   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.4609   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.7364   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.0683   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -2.0041   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -2.2064   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.7468   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4756   -0.6794    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    1.9049    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213    1.0972    5.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.9074    5.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750   -3.3269    4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1506   -2.1450    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -2.5963    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -3.4998    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -3.1044    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -4.3497    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406    1.2920    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    2.2604    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390    1.3906    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    2.7769    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    1.4284    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    1.6676   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.5830   -4.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    0.2375   -4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9911    2.1660   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    3.2779   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    3.4511   -5.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521    4.6326   -4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    5.9616   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 13 14  1  0
 28 29  1  6
  4 28  1  0
  7  8  1  0
  9  8  1  0
  9 10  1  0
 13 23  1  0
 14 15  2  0
 15 20  1  0
 20 22  1  0
 22 23  1  0
  7 26  1  0
 20 21  2  0
  4  2  1  0
  8 44  1  6
 28 30  1  0
 11 12  1  6
 30 31  1  0
 23 24  1  0
  3  2  1  0
 26 27  1  1
  7  6  2  0
  4 40  1  6
  8 28  1  0
 13 52  1  1
  2  1  2  3
 15 16  1  0
 11 26  1  0
 16 17  1  0
  4  5  1  0
 17 18  2  0
  5  6  1  0
 17 19  1  0
 11 10  1  0
 31 32  1  0
 26 25  1  0
 32 34  1  0
 25 14  1  0
 32 33  2  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  1 35  1  0
  1 36  1  0
 25 62  1  0
 25 63  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  1
 12 49  1  0
 12 50  1  0
 12 51  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 27 64  1  0
 27 65  1  0
 27 66  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 34 74  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Pseudoferate b	Generator

Chemical Formula

C₂₉H₄₀O₅

Average Mass

468.6340 Da

Monoisotopic Mass

468.28757 Da

IUPAC Name

3-[(3S,4S,4aS,6aR,6bS,7R,11aR)-10-(carboxymethyl)-4,6a,7,11a-tetramethyl-9-oxo-3-(prop-1-en-2-yl)-2H,3H,4H,4aH,5H,6H,6aH,6bH,7H,8H,9H,11H,11aH-cyclohexa[a]fluoren-4-yl]propanoic acid

Traditional Name

3-[(3S,4S,4aS,6aR,6bS,7R,11aR)-10-(carboxymethyl)-4,6a,7,11a-tetramethyl-9-oxo-3-(prop-1-en-2-yl)-2H,3H,4aH,5H,6H,6bH,7H,8H,11H-cyclohexa[a]fluoren-4-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C1=C2C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=O)O[H])[C@]4([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O5/c1-16(2)20-7-8-22-21(27(20,4)11-10-24(31)32)9-12-28(5)26-17(3)13-23(30)18(14-25(33)34)19(26)15-29(22,28)6/h8,17,20-21,26H,1,7,9-15H2,2-6H3,(H,31,32)(H,33,34)/t17-,20+,21-,26+,27+,28-,29+/m1/s1

InChI Key

BKDDCVZHHNTXDX-VTPAXTATSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Pseudolarix amabilis	JEOL database	Wu, X.-D., et al, Tetrahedron Lett. 53, 800 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclohexenone
Dicarboxylic acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.76	ALOGPS
logP	4.82	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57326820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, X.-D., et al. (2012). Wu, X.-D., et al, Tetrahedron Lett. 53, 800 (2012). Tetrahedron Lett.

Showing NP-Card for pseudoferic acid B (NP0041291)

MOL for NP0041291 (pseudoferic acid B)

3D MOL for NP0041291 (pseudoferic acid B)

3D SDF for NP0041291 (pseudoferic acid B)

3D-SDF for NP0041291 (pseudoferic acid B)

PDB for NP0041291 (pseudoferic acid B)

3D PDB for NP0041291 (pseudoferic acid B)

SMILES for NP0041291 (pseudoferic acid B)

INCHI for NP0041291 (pseudoferic acid B)

Structure for NP0041291 (pseudoferic acid B)

3D Structure for NP0041291 (pseudoferic acid B)