NP-MRD: Showing NP-Card for klymollin H (NP0036374)

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Record Information

Version

2.0

Created at

2021-06-20 19:33:51 UTC

Updated at

2021-06-30 00:07:59 UTC

NP-MRD ID

NP0036374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin H

Provided By

JEOL Database JEOL Logo

Description

Klymollin H 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. klymollin H is found in Klyxum molle. klymollin H was first documented in 2011 (Hsu, F. -J., et al.). Based on a literature review very few articles have been published on klymollin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121333D          

 78 81  0  0  0  0            999 V2000
    1.3120   -5.6247   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -4.3870   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -4.3645   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2877   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -2.0396   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433   -1.8738    0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9073   -1.7694    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.9210    2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.6233    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.0407    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.5979    0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.6926    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5891   -0.4320    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.6654    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    1.3523    1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122    2.4675    1.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.6356    2.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841    4.5730    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.0736    3.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.4344    1.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    5.6641    2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    5.5580    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    4.5367    3.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    4.9134    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1593    3.9370   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0307    3.0172   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3424    3.7231   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.6013   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.4828   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.7533   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.6862   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.6594   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9454    1.8678    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5108   -0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1164   -0.8681   -1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2720   -0.9973   -2.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0902   -1.3882   -3.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9457   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6391   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -6.5044   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -5.6615   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -2.0251   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.7202    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.9329    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.1982    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.5507    3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    0.1191   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.6654    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.3548   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.6490    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.8838    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9787    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    4.0170    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    5.0611    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    5.3441    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    3.1710    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.8773    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    6.5468    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    5.6861   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    5.4664    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    4.5802   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    3.3465   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    3.1813   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.7955   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.7392   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.2930   -5.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    3.4613   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9954   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.3089   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6360   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.8773   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0158   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.4142   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.3268   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.7189   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -2.9947   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.7039   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.8495   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  1  0  0  0
 20 17  1  0  0  0  0
 32 69  1  1  0  0  0
 17 16  1  0  0  0  0
 26 27  1  0  0  0  0
 33 32  1  0  0  0  0
 26 28  1  6  0  0  0
 14 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
  6  5  1  0  0  0  0
 36 37  1  0  0  0  0
 34 32  1  0  0  0  0
 36 38  1  0  0  0  0
 32 26  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 25 24  1  0  0  0  0
 29 31  2  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 20 24  1  0  0  0  0
  2  1  1  0  0  0  0
 15 33  1  0  0  0  0
  7  8  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
  6 11  1  0  0  0  0
  2  3  2  0  0  0  0
 14 49  1  6  0  0  0
  8 10  2  0  0  0  0
  5 35  1  0  0  0  0
 29 30  1  0  0  0  0
 34 70  1  6  0  0  0
 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
 35 34  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  2  0  0  0  0
 14 11  1  0  0  0  0
 17 19  1  1  0  0  0
  5  4  1  0  0  0  0
 22 58  1  0  0  0  0
  6 43  1  1  0  0  0
  5 42  1  6  0  0  0
 35 71  1  1  0  0  0
 20 57  1  6  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 36 72  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.3120   -5.6247   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -4.3870   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -4.3645   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2877   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -2.0396   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433   -1.8738    0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9073   -1.7694    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.9210    2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.6233    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.0407    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.5979    0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.6926    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.4320    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.6654    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    1.3523    1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122    2.4675    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    3.6356    2.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841    4.5730    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.0736    3.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.4344    1.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    5.6641    2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    5.5580    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    4.5367    3.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    4.9134    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    3.9370   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    3.0172   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3424    3.7231   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.6013   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.4828   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.7533   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.6862   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.6594   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9454    1.8678    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5108   -0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1164   -0.8681   -1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2720   -0.9973   -2.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0902   -1.3882   -3.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9457   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6391   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -6.5044   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -5.6615   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -2.0251   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.7202    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.9329    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.1982    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.5507    3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    0.1191   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.6654    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.3548   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.6490    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.8838    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9787    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    4.0170    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    5.0611    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    5.3441    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    3.1710    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.8773    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    6.5468    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    5.6861   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    5.4664    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    4.5802   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    3.3465   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    3.1813   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.7955   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.7392   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.2930   -5.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    3.4613   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9954   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.3089   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6360   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.8773   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0158   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.4142   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.3268   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.7189   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -2.9947   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.7039   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.8495   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 15 50  1  1
 20 17  1  0
 32 69  1  1
 17 16  1  0
 26 27  1  0
 33 32  1  0
 26 28  1  6
 14 34  1  0
 11 12  1  0
 11 13  1  1
  6  5  1  0
 36 37  1  0
 34 32  1  0
 36 38  1  0
 32 26  1  0
 20 21  1  0
 26 25  1  0
 28 29  1  0
 25 24  1  0
 29 31  2  0
 15 14  1  0
  4  2  1  0
 20 24  1  0
  2  1  1  0
 15 33  1  0
  7  8  1  0
 35 36  1  0
  8  9  1  0
  6 11  1  0
  2  3  2  0
 14 49  1  6
  8 10  2  0
  5 35  1  0
 29 30  1  0
 34 70  1  6
 17 18  1  0
 13 12  1  0
 35 34  1  0
 21 22  1  0
  6  7  1  0
 22 23  2  0
 14 11  1  0
 17 19  1  1
  5  4  1  0
 22 58  1  0
  6 43  1  1
  5 42  1  6
 35 71  1  1
 20 57  1  6
 16 51  1  0
 16 52  1  0
 25 61  1  0
 25 62  1  0
 24 59  1  0
 24 60  1  0
 36 72  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 12 47  1  0
 12 48  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
M  END


  Mrv1652306202121333D          

 78 81  0  0  0  0            999 V2000
    1.3120   -5.6247   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -4.3870   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -4.3645   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2877   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -2.0396   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433   -1.8738    0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9073   -1.7694    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.9210    2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.6233    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.0407    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.5979    0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.6926    0.2604 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5891   -0.4320    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.6654    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    1.3523    1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122    2.4675    1.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2463    3.6356    2.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841    4.5730    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.0736    3.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.4344    1.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    5.6641    2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    5.5580    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    4.5367    3.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    4.9134    0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1593    3.9370   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0307    3.0172   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3424    3.7231   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.6013   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.4828   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.7533   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.6862   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.6594   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9454    1.8678    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5108   -0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1164   -0.8681   -1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2720   -0.9973   -2.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0902   -1.3882   -3.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9457   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6391   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -6.5044   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -5.6615   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -2.0251   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.7202    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.9329    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.1982    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.5507    3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    0.1191   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.6654    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.3548   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.6490    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.8838    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9787    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    4.0170    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    5.0611    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    5.3441    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    3.1710    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.8773    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    6.5468    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    5.6861   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    5.4664    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    4.5802   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    3.3465   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    3.1813   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.7955   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.7392   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.2930   -5.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    3.4613   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9954   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.3089   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6360   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.8773   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0158   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.4142   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.3268   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.7189   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -2.9947   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.7039   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.8495   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  1  0  0  0
 20 17  1  0  0  0  0
 32 69  1  1  0  0  0
 17 16  1  0  0  0  0
 26 27  1  0  0  0  0
 33 32  1  0  0  0  0
 26 28  1  6  0  0  0
 14 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
  6  5  1  0  0  0  0
 36 37  1  0  0  0  0
 34 32  1  0  0  0  0
 36 38  1  0  0  0  0
 32 26  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  1  0  0  0  0
 28 29  1  0  0  0  0
 25 24  1  0  0  0  0
 29 31  2  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 20 24  1  0  0  0  0
  2  1  1  0  0  0  0
 15 33  1  0  0  0  0
  7  8  1  0  0  0  0
 35 36  1  0  0  0  0
  8  9  1  0  0  0  0
  6 11  1  0  0  0  0
  2  3  2  0  0  0  0
 14 49  1  6  0  0  0
  8 10  2  0  0  0  0
  5 35  1  0  0  0  0
 29 30  1  0  0  0  0
 34 70  1  6  0  0  0
 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
 35 34  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  2  0  0  0  0
 14 11  1  0  0  0  0
 17 19  1  1  0  0  0
  5  4  1  0  0  0  0
 22 58  1  0  0  0  0
  6 43  1  1  0  0  0
  5 42  1  6  0  0  0
 35 71  1  1  0  0  0
 20 57  1  6  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 36 72  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])[C@@]2(OC2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
PJSHPOHLUBKHTG-ADWFZQLOSA-N

> <FORMULA>
C27H40O11

> <MOLECULAR_WEIGHT>
540.606

> <EXACT_MASS>
540.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29299452729197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',9'-bis(acetyloxy)-12'-(formyloxy)-13'-hydroxy-9',13'-dimethyl-6'-(propan-2-yl)-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-5'-yl acetate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.6539086190000017

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948896365113669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2585527298992805

> <JCHEM_POLAR_SURFACE_AREA>
147.19

> <JCHEM_REFRACTIVITY>
128.5094

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',9'-bis(acetyloxy)-12'-(formyloxy)-13'-hydroxy-6'-isopropyl-9',13'-dimethyl-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-5'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.3120   -5.6247   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -4.3870   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -4.3645   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2877   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -2.0396   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433   -1.8738    0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9073   -1.7694    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.9210    2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.6233    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.0407    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.5979    0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.6926    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.4320    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.6654    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    1.3523    1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122    2.4675    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    3.6356    2.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841    4.5730    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.0736    3.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.4344    1.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    5.6641    2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    5.5580    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    4.5367    3.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    4.9134    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    3.9370   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    3.0172   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3424    3.7231   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.6013   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.4828   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.7533   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.6862   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.6594   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9454    1.8678    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    0.5108   -0.9882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1164   -0.8681   -1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2720   -0.9973   -2.3403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0902   -1.3882   -3.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.9457   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   -5.6391   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -6.5044   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -5.6615   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -2.0251   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -2.7202    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.9329    4.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -2.1982    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -3.5507    3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    0.1191   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -1.6654    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.3548   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.6490    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.8838    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9787    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    4.0170    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    5.0611    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    5.3441    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    3.1710    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.8773    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    6.5468    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    5.6861   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    5.4664    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    4.5802   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    3.3465   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    3.1813   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.7955   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.7392   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.2930   -5.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    3.4613   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9954   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.3089   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6360   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.8773   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0158   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.4142   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.3268   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.7189   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -2.9947   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.7039   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.8495   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 15 50  1  1
 20 17  1  0
 32 69  1  1
 17 16  1  0
 26 27  1  0
 33 32  1  0
 26 28  1  6
 14 34  1  0
 11 12  1  0
 11 13  1  1
  6  5  1  0
 36 37  1  0
 34 32  1  0
 36 38  1  0
 32 26  1  0
 20 21  1  0
 26 25  1  0
 28 29  1  0
 25 24  1  0
 29 31  2  0
 15 14  1  0
  4  2  1  0
 20 24  1  0
  2  1  1  0
 15 33  1  0
  7  8  1  0
 35 36  1  0
  8  9  1  0
  6 11  1  0
  2  3  2  0
 14 49  1  6
  8 10  2  0
  5 35  1  0
 29 30  1  0
 34 70  1  6
 17 18  1  0
 13 12  1  0
 35 34  1  0
 21 22  1  0
  6  7  1  0
 22 23  2  0
 14 11  1  0
 17 19  1  1
  5  4  1  0
 22 58  1  0
  6 43  1  1
  5 42  1  6
 35 71  1  1
 20 57  1  6
 16 51  1  0
 16 52  1  0
 25 61  1  0
 25 62  1  0
 24 59  1  0
 24 60  1  0
 36 72  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 12 47  1  0
 12 48  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.312  -5.625  -1.018  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.152  -4.387  -1.079  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.341  -4.364  -1.366  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.393  -3.288  -0.808  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.107  -2.040  -0.791  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.843  -1.874   0.557  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.907  -1.769   1.648  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.573  -2.921   2.285  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.615  -2.623   3.398  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.973  -4.041   2.001  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.637  -0.598   0.492  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.137  -0.693   0.260  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.589  -0.432   1.556  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.915   0.665   0.115  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.167   1.352   1.265  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.012   2.467   1.909  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.246   3.636   2.557  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.284   4.573   3.206  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.513   3.074   3.663  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.289   4.434   1.596  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.860   5.664   2.268  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.193   5.558   3.116  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.810   4.537   3.375  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.873   4.913   0.250  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.159   3.937  -0.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.031   3.017  -1.461  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.342   3.723  -1.462  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.352   2.601  -2.831  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.394   3.483  -3.864  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.724   2.753  -5.131  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.200   4.686  -3.796  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.875   1.659  -0.679  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.945   1.868   0.730  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.866   0.511  -0.988  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.116  -0.868  -1.020  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.272  -0.997  -2.340  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.090  -1.388  -3.575  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.923  -1.946  -2.187  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.616  -5.639  -1.860  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.959  -6.504  -1.073  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.767  -5.662  -0.071  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.845  -2.025  -1.605  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.517  -2.720   0.735  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.076  -1.933   4.109  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.305  -2.198   2.990  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.370  -3.551   3.923  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.655   0.119  -0.235  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.587  -1.665   0.094  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.668   1.355  -0.284  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.879   0.649   2.051  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.729   2.884   1.194  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.639   1.979   2.668  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.934   4.017   3.893  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.918   5.061   2.460  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.804   5.344   3.819  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.554   3.171   3.490  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.372   3.877   1.404  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.411   6.547   3.547  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.197   5.686  -0.143  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.800   5.466   0.453  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.504   4.580  -1.731  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.052   3.346  -0.709  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.055   3.181  -2.095  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.773   3.796  -0.460  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.280   4.739  -1.863  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.712   2.293  -5.046  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.738   3.461  -5.964  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.962   1.995  -5.331  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.145   1.309  -0.875  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.358   0.636  -1.958  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.395  -0.877  -0.191  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.164  -0.016  -2.562  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.465  -2.414  -3.509  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.470  -1.327  -4.476  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.943  -0.719  -3.721  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.622  -2.995  -2.132  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.504  -1.704  -1.291  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.594  -1.849  -3.048  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   35    4   42                                             
CONECT    6    5   11    7   43                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   44   45   46                                             
CONECT   10    8                                                            
CONECT   11   12   13    6   14                                             
CONECT   12   11   13   47   48                                             
CONECT   13   11   12                                                       
CONECT   14   34   15   49   11                                             
CONECT   15   16   50   14   33                                             
CONECT   16   15   17   51   52                                             
CONECT   17   20   16   18   19                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   56                                                       
CONECT   20   17   21   24   57                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   58                                                  
CONECT   23   22                                                            
CONECT   24   25   20   59   60                                             
CONECT   25   26   24   61   62                                             
CONECT   26   27   28   32   25                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   66   67   68                                             
CONECT   31   29                                                            
CONECT   32   69   33   34   26                                             
CONECT   33   32   15                                                       
CONECT   34   14   32   70   35                                             
CONECT   35   36    5   34   71                                             
CONECT   36   37   38   35   72                                             
CONECT   37   36   73   74   75                                             
CONECT   38   36   76   77   78                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    1.3120   -5.6247   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -4.3870   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -4.3645   -1.3663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -3.2877   -0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -2.0396   -0.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8433   -1.8738    0.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9073   -1.7694    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -2.9210    2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6154   -2.6233    3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -4.0407    2.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.5979    0.4924 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1372   -0.6926    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.4320    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    0.6654    0.1145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1674    1.3523    1.2649 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0122    2.4675    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    3.6356    2.5574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2841    4.5730    3.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    3.0736    3.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    4.4344    1.5959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8599    5.6641    2.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    5.5580    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    4.5367    3.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    4.9134    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    3.9370   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    3.0172   -1.4606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3424    3.7231   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    2.6013   -2.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.4828   -3.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    2.7533   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.6862   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    1.6594   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9454    1.8678    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8789    0.6490    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    2.8838    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9787    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    4.0170    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    5.0611    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    5.3441    3.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    3.1710    3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.8773    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1966    5.6861   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    5.4664    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    4.5802   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    3.3465   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549    3.1813   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    3.7955   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    4.7392   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118    2.2930   -5.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    3.4613   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9954   -5.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    1.3089   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.6360   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.8773   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.0158   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649   -2.4142   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.3268   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.7189   -3.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -2.9947   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.7039   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -1.8495   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₁₁

Average Mass

540.6060 Da

Monoisotopic Mass

540.25706 Da

IUPAC Name

(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',9'-bis(acetyloxy)-12'-(formyloxy)-13'-hydroxy-9',13'-dimethyl-6'-(propan-2-yl)-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-5'-yl acetate

Traditional Name

(1'R,2S,2'S,4'S,5'S,6'R,7'R,8'R,9'R,12'S,13'S)-4',9'-bis(acetyloxy)-12'-(formyloxy)-13'-hydroxy-6'-isopropyl-9',13'-dimethyl-15'-oxaspiro[oxirane-2,3'-tricyclo[6.6.1.0^{2,7}]pentadecane]-5'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]([H])([C@@]3([H])[C@]2([H])[C@@]2(OC2([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])OC([H])=O

InChI Identifier

InChI=1S/C27H40O11/c1-13(2)19-20-21(27(11-34-27)24(36-15(4)30)22(19)35-14(3)29)17-10-25(6,32)18(33-12-28)8-9-26(7,23(20)37-17)38-16(5)31/h12-13,17-24,32H,8-11H2,1-7H3/t17-,18+,19-,20-,21-,22+,23-,24+,25+,26-,27-/m1/s1

InChI Key

PJSHPOHLUBKHTG-ADWFZQLOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Klyxum molle	JEOL database	Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.97	ALOGPS
logP	0.65	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	128.51 m³·mol⁻¹	ChemAxon
Polarizability	55.29 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	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

27025803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68958

Good Scents ID

Not Available

References

General References

Hsu, F. -J., et al. (2011). Hsu, F. -J., et al, J. Nat. Prod. 74, 2467 (2011). J. Nat. Prod..

Showing NP-Card for klymollin H (NP0036374)

MOL for NP0036374 (klymollin H)

3D MOL for NP0036374 (klymollin H)

3D SDF for NP0036374 (klymollin H)

3D-SDF for NP0036374 (klymollin H)

PDB for NP0036374 (klymollin H)

3D PDB for NP0036374 (klymollin H)

SMILES for NP0036374 (klymollin H)

INCHI for NP0036374 (klymollin H)

Structure for NP0036374 (klymollin H)

3D Structure for NP0036374 (klymollin H)