NP-MRD: Showing NP-Card for Certonardosterol C (NP0026392)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:16:46 UTC

Updated at

2021-06-29 23:51:54 UTC

NP-MRD ID

NP0026392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Certonardosterol C

Provided By

JEOL Database JEOL Logo

Description

Certonardosterol C is found in Certonardoa semiregularis. Certonardosterol C was first documented in 2003 (Wang, W., et al.). Based on a literature review very few articles have been published on Certonardosterol c.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120163D          

 81 84  0  0  0  0            999 V2000
    3.7252    4.1627    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    3.0960    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2279    2.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8373    2.6398    0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3110    1.7198   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.3227   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6878   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    3.1179   -0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2111    2.9659   -1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217    3.6228   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4577   -1.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4150    0.9257   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514    1.3351   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4988   -2.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8929    0.8626   -2.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1451    1.4171   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.6653   -2.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0901   -1.3412   -3.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1553   -2.8301   -3.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1775   -3.4513   -3.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.5469   -3.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6423   -2.8415   -2.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3255   -3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2107   -1.2108   -4.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6353   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0206   -1.2399   -2.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0078   -0.6122   -1.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701    0.9199   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7628    1.2650   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    2.6476    4.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517    3.4344    5.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.7303    5.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5483    1.8626    5.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    4.7762    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.4834    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.2047    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2122    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    2.6569    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.6688    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.1538   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2204   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.3816    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.2718    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.2503    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.5480    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    3.7861   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.3952   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    4.5653   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1013   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.2783   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.3649   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    2.5821   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.1418   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.3564   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.8414   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -0.8838   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.1951   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.9539   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0189   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -4.5754   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -3.6563   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.9592   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -3.3714   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.1816   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.7321   -5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.6549   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.8509   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.1366   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.3142   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0779   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.8799   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8482   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.8500   -3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.3414   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.5865    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    3.3436    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    4.4996    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0588    6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    3.7453    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.4072    6.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.1039    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7  8  1  0  0  0  0
 23 25  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
  7  5  1  0  0  0  0
 14 12  1  0  0  0  0
 19 20  1  0  0  0  0
 25 12  1  0  0  0  0
 23 24  1  6  0  0  0
 17 18  1  0  0  0  0
 28 29  1  6  0  0  0
 23 22  1  0  0  0  0
  5  6  1  0  0  0  0
 23 17  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2 30  1  0  0  0  0
 28 27  1  0  0  0  0
 30 32  1  0  0  0  0
 27 26  1  0  0  0  0
 15 16  1  0  0  0  0
 28 11  1  0  0  0  0
 12 13  1  6  0  0  0
 21 19  1  0  0  0  0
  2  1  2  3  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  1  0  0  0  0
 32 33  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 19 58  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 17 55  1  1  0  0  0
 15 53  1  6  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 25 67  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 11 49  1  1  0  0  0
  9 47  1  1  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  5 40  1  6  0  0  0
 20 59  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 30 75  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 16 54  1  0  0  0  0
 13 50  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 81  1  0  0  0  0
 10 48  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.7252    4.1627    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    3.0960    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2279    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.6398    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.7198   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.3227   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6878   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    3.1179   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.9659   -1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217    3.6228   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4577   -1.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4150    0.9257   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514    1.3351   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4988   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.8626   -2.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1451    1.4171   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.6653   -2.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0901   -1.3412   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -2.8301   -3.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1775   -3.4513   -3.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.5469   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -2.8415   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3255   -3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2107   -1.2108   -4.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6353   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0206   -1.2399   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.6122   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.9199   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7628    1.2650   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    2.6476    4.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517    3.4344    5.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.7303    5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8626    5.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    4.7762    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.4834    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.2047    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2122    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    2.6569    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.6688    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.1538   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2204   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.3816    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.2718    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.2503    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.5480    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    3.7861   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.3952   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    4.5653   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1013   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.2783   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.3649   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    2.5821   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.1418   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.3564   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.8414   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -0.8838   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.1951   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.9539   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0189   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -4.5754   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -3.6563   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.9592   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -3.3714   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.1816   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.7321   -5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.6549   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.8509   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.1366   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.3142   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0779   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.8799   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8482   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.8500   -3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.3414   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.5865    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    3.3436    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    4.4996    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0588    6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    3.7453    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.4072    6.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.1039    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  7 28  1  0
  7  8  1  0
 23 25  1  0
 17 15  1  0
 15 14  1  0
  7  5  1  0
 14 12  1  0
 19 20  1  0
 25 12  1  0
 23 24  1  6
 17 18  1  0
 28 29  1  6
 23 22  1  0
  5  6  1  0
 23 17  1  0
  5  4  1  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 12 11  1  0
  2 30  1  0
 28 27  1  0
 30 32  1  0
 27 26  1  0
 15 16  1  0
 28 11  1  0
 12 13  1  6
 21 19  1  0
  2  1  2  3
 21 22  1  0
 30 31  1  0
 19 18  1  0
 32 33  1  0
 11  9  1  0
  9 10  1  0
 21 60  1  0
 21 61  1  0
 19 58  1  1
 18 56  1  0
 18 57  1  0
 22 62  1  0
 22 63  1  0
 17 55  1  1
 15 53  1  6
 14 51  1  0
 14 52  1  0
 25 67  1  1
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 11 49  1  1
  9 47  1  1
  7 44  1  1
  8 45  1  0
  8 46  1  0
  5 40  1  6
 20 59  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
 30 75  1  6
 32 79  1  0
 32 80  1  0
 16 54  1  0
 13 50  1  0
  1 34  1  0
  1 35  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 81  1  0
 10 48  1  0
M  END


  Mrv1652306192120163D          

 81 84  0  0  0  0            999 V2000
    3.7252    4.1627    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    3.0960    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2279    2.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8373    2.6398    0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3110    1.7198   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.3227   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6878   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    3.1179   -0.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2111    2.9659   -1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217    3.6228   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4577   -1.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4150    0.9257   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514    1.3351   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4988   -2.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8929    0.8626   -2.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1451    1.4171   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.6653   -2.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0901   -1.3412   -3.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1553   -2.8301   -3.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1775   -3.4513   -3.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.5469   -3.4604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6423   -2.8415   -2.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3255   -3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2107   -1.2108   -4.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6353   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0206   -1.2399   -2.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0078   -0.6122   -1.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0701    0.9199   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7628    1.2650   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    2.6476    4.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517    3.4344    5.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.7303    5.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5483    1.8626    5.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    4.7762    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.4834    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.2047    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2122    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    2.6569    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.6688    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.1538   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2204   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.3816    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.2718    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.2503    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.5480    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    3.7861   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.3952   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    4.5653   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1013   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.2783   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.3649   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    2.5821   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.1418   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.3564   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.8414   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -0.8838   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.1951   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.9539   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0189   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -4.5754   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -3.6563   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.9592   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -3.3714   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.1816   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.7321   -5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.6549   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.8509   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.1366   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.3142   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0779   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.8799   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8482   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.8500   -3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.3414   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.5865    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    3.3436    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    4.4996    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0588    6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    3.7453    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.4072    6.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.1039    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7  8  1  0  0  0  0
 23 25  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
  7  5  1  0  0  0  0
 14 12  1  0  0  0  0
 19 20  1  0  0  0  0
 25 12  1  0  0  0  0
 23 24  1  6  0  0  0
 17 18  1  0  0  0  0
 28 29  1  6  0  0  0
 23 22  1  0  0  0  0
  5  6  1  0  0  0  0
 23 17  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  2 30  1  0  0  0  0
 28 27  1  0  0  0  0
 30 32  1  0  0  0  0
 27 26  1  0  0  0  0
 15 16  1  0  0  0  0
 28 11  1  0  0  0  0
 12 13  1  6  0  0  0
 21 19  1  0  0  0  0
  2  1  2  3  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  1  0  0  0  0
 32 33  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 19 58  1  1  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 17 55  1  1  0  0  0
 15 53  1  6  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 25 67  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 11 49  1  1  0  0  0
  9 47  1  1  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  5 40  1  6  0  0  0
 20 59  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 30 75  1  6  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 16 54  1  0  0  0  0
 13 50  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 33 81  1  0  0  0  0
 10 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026392

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h17-25,29-33H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1

> <INCHI_KEY>
AHDGWLLYXUUQCO-BOCJNLEFSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.687

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.99985902850543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2130965426666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.638682487319947

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97740666262197

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6532008975717538

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
130.592

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    3.7252    4.1627    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    3.0960    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2279    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.6398    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.7198   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.3227   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6878   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    3.1179   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.9659   -1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217    3.6228   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4577   -1.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4150    0.9257   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514    1.3351   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4988   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.8626   -2.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1451    1.4171   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.6653   -2.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0901   -1.3412   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -2.8301   -3.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1775   -3.4513   -3.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.5469   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -2.8415   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3255   -3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2107   -1.2108   -4.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6353   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0206   -1.2399   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.6122   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.9199   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7628    1.2650   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    2.6476    4.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517    3.4344    5.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.7303    5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8626    5.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    4.7762    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.4834    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.2047    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2122    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    2.6569    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.6688    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.1538   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2204   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.3816    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.2718    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.2503    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.5480    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    3.7861   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.3952   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    4.5653   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1013   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.2783   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.3649   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    2.5821   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.1418   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.3564   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.8414   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -0.8838   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.1951   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.9539   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0189   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -4.5754   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -3.6563   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.9592   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -3.3714   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.1816   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.7321   -5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.6549   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.8509   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.1366   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.3142   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0779   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.8799   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8482   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.8500   -3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.3414   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.5865    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    3.3436    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    4.4996    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0588    6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    3.7453    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.4072    6.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.1039    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  7 28  1  0
  7  8  1  0
 23 25  1  0
 17 15  1  0
 15 14  1  0
  7  5  1  0
 14 12  1  0
 19 20  1  0
 25 12  1  0
 23 24  1  6
 17 18  1  0
 28 29  1  6
 23 22  1  0
  5  6  1  0
 23 17  1  0
  5  4  1  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 12 11  1  0
  2 30  1  0
 28 27  1  0
 30 32  1  0
 27 26  1  0
 15 16  1  0
 28 11  1  0
 12 13  1  6
 21 19  1  0
  2  1  2  3
 21 22  1  0
 30 31  1  0
 19 18  1  0
 32 33  1  0
 11  9  1  0
  9 10  1  0
 21 60  1  0
 21 61  1  0
 19 58  1  1
 18 56  1  0
 18 57  1  0
 22 62  1  0
 22 63  1  0
 17 55  1  1
 15 53  1  6
 14 51  1  0
 14 52  1  0
 25 67  1  1
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 11 49  1  1
  9 47  1  1
  7 44  1  1
  8 45  1  0
  8 46  1  0
  5 40  1  6
 20 59  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
 30 75  1  6
 32 79  1  0
 32 80  1  0
 16 54  1  0
 13 50  1  0
  1 34  1  0
  1 35  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 81  1  0
 10 48  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.725   4.163   3.254  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.921   3.096   3.414  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.421   2.228   2.264  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.837   2.640   0.842  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.311   1.720  -0.294  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.924   0.323  -0.158  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.760   1.688  -0.384  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.152   3.118  -0.509  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.211   2.966  -1.204  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.222   3.623  -2.466  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.384   1.458  -1.369  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.415   0.926  -2.384  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.051   1.335  -3.697  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.813   1.499  -2.111  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.893   0.863  -2.991  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.145   1.417  -2.579  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.912  -0.665  -2.811  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.090  -1.341  -3.531  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.155  -2.830  -3.191  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.178  -3.451  -3.963  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.838  -3.547  -3.460  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.642  -2.841  -2.815  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.538  -1.325  -3.166  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.211  -1.211  -4.676  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.440  -0.635  -2.267  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.021  -1.240  -2.398  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.008  -0.612  -1.418  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.070   0.920  -1.559  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.763   1.265  -2.900  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.411   2.648   4.793  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.152   3.434   5.165  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.445   2.730   5.933  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.548   1.863   5.685  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.046   4.776   4.090  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.084   4.483   2.281  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.768   1.205   2.451  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.327   2.212   2.322  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.934   2.657   0.782  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.510   3.669   0.650  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.704   2.154  -1.223  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.880  -0.220  -1.105  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.984   0.382   0.113  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.412  -0.272   0.605  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.384   1.250   0.552  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.021   3.548   0.490  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.809   3.786  -1.078  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.016   3.395  -0.598  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.036   4.565  -2.300  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.726   1.101  -0.381  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.783   2.278  -3.628  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.082   1.365  -1.054  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.831   2.582  -2.288  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.740   1.142  -4.039  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.749   1.356  -3.339  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.097  -0.841  -1.739  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.041  -0.884  -3.232  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.031  -1.195  -4.616  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.419  -2.954  -2.134  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.019  -3.019  -3.737  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.902  -4.575  -3.083  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.684  -3.656  -4.541  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.720  -2.959  -1.726  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.733  -3.371  -3.122  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.201  -0.182  -5.037  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.941  -1.732  -5.301  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.237  -1.655  -4.907  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.741  -0.851  -1.228  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.651  -1.137  -3.423  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.048  -2.314  -2.188  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.966  -1.078  -1.593  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.298  -0.880  -0.394  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.775   0.848  -2.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.250   0.850  -3.769  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.861   2.341  -3.063  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.137   1.587   4.709  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.382   3.344   4.391  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.371   4.500   5.300  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.724   3.059   6.101  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.824   3.745   6.088  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.990   2.407   6.875  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.909   2.104   4.814  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    3   30    1                                                  
CONECT    3    4    2   36   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    7    6    4   40                                             
CONECT    6    5   41   42   43                                             
CONECT    7   28    8    5   44                                             
CONECT    8    9    7   45   46                                             
CONECT    9    8   11   10   47                                             
CONECT   10    9   48                                                       
CONECT   11   12   28    9   49                                             
CONECT   12   14   25   11   13                                             
CONECT   13   12   50                                                       
CONECT   14   15   12   51   52                                             
CONECT   15   17   14   16   53                                             
CONECT   16   15   54                                                       
CONECT   17   15   18   23   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   20   21   18   58                                             
CONECT   20   19   59                                                       
CONECT   21   19   22   60   61                                             
CONECT   22   23   21   62   63                                             
CONECT   23   25   24   22   17                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   12   26   67                                             
CONECT   26   25   27   68   69                                             
CONECT   27   28   26   70   71                                             
CONECT   28    7   29   27   11                                             
CONECT   29   28   72   73   74                                             
CONECT   30    2   32   31   75                                             
CONECT   31   30   76   77   78                                             
CONECT   32   30   33   79   80                                             
CONECT   33   32   81                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
    3.7252    4.1627    3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    3.0960    3.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    2.2279    2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.6398    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    1.7198   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9244    0.3227   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.6878   -0.3841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1521    3.1179   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.9659   -1.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2217    3.6228   -2.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4577   -1.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4150    0.9257   -2.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0514    1.3351   -3.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    1.4988   -2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.8626   -2.9912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1451    1.4171   -2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122   -0.6653   -2.8112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0901   -1.3412   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1553   -2.8301   -3.1912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1775   -3.4513   -3.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376   -3.5469   -3.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423   -2.8415   -2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -1.3255   -3.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2107   -1.2108   -4.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397   -0.6353   -2.2666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0206   -1.2399   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.6122   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.9199   -1.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7628    1.2650   -2.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108    2.6476    4.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1517    3.4344    5.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.7303    5.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8626    5.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    4.7762    4.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    4.4834    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    1.2047    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    2.2122    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338    2.6569    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.6688    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.1538   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -0.2204   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.3816    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.2718    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    1.2503    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.5480    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085    3.7861   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    3.3952   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361    4.5653   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    1.1013   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.2783   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817    1.3649   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306    2.5821   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.1418   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7486    1.3564   -3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966   -0.8414   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -0.8838   -3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -1.1951   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -2.9539   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0186   -3.0189   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -4.5754   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -3.6563   -4.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.9592   -1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -3.3714   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -0.1816   -5.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -1.7321   -5.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.6549   -4.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.8509   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -1.1366   -3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -2.3142   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.0779   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979   -0.8799   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    0.8482   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.8500   -3.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    2.3414   -3.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.5865    4.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    3.3436    4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    4.4996    5.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    3.0588    6.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    3.7453    6.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905    2.4072    6.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9093    2.1039    4.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  7 28  1  0
  7  8  1  0
 23 25  1  0
 17 15  1  0
 15 14  1  0
  7  5  1  0
 14 12  1  0
 19 20  1  0
 25 12  1  0
 23 24  1  6
 17 18  1  0
 28 29  1  6
 23 22  1  0
  5  6  1  0
 23 17  1  0
  5  4  1  0
  4  3  1  0
 25 26  1  0
  3  2  1  0
 12 11  1  0
  2 30  1  0
 28 27  1  0
 30 32  1  0
 27 26  1  0
 15 16  1  0
 28 11  1  0
 12 13  1  6
 21 19  1  0
  2  1  2  3
 21 22  1  0
 30 31  1  0
 19 18  1  0
 32 33  1  0
 11  9  1  0
  9 10  1  0
 21 60  1  0
 21 61  1  0
 19 58  1  1
 18 56  1  0
 18 57  1  0
 22 62  1  0
 22 63  1  0
 17 55  1  1
 15 53  1  6
 14 51  1  0
 14 52  1  0
 25 67  1  1
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 11 49  1  1
  9 47  1  1
  7 44  1  1
  8 45  1  0
  8 46  1  0
  5 40  1  6
 20 59  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
  6 41  1  0
  6 42  1  0
  6 43  1  0
  4 38  1  0
  4 39  1  0
  3 36  1  0
  3 37  1  0
 30 75  1  6
 32 79  1  0
 32 80  1  0
 16 54  1  0
 13 50  1  0
  1 34  1  0
  1 35  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 81  1  0
 10 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈O₅

Average Mass

464.6870 Da

Monoisotopic Mass

464.35017 Da

IUPAC Name

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

Traditional Name

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(O[H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H48O5/c1-16(18(3)15-29)6-7-17(2)20-13-22(31)25-27(20,5)11-9-24-26(4)10-8-19(30)12-21(26)23(32)14-28(24,25)33/h17-25,29-33H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1

InChI Key

AHDGWLLYXUUQCO-BOCJNLEFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Certonardoa semiregularis	JEOL database	Wang, W., et al, J. Nat. Prod. 66, 384 (2003)

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	2.45	ALOGPS
logP	2.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.98	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.59 m³·mol⁻¹	ChemAxon
Polarizability	55 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

C00043371

Chemspider ID

10258009

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

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2003). Wang, W., et al, J. Nat. Prod. 66, 384 (2003). J. Nat. Prod..

Showing NP-Card for Certonardosterol C (NP0026392)

MOL for NP0026392 (Certonardosterol C)

3D MOL for NP0026392 (Certonardosterol C)

3D SDF for NP0026392 (Certonardosterol C)

3D-SDF for NP0026392 (Certonardosterol C)

PDB for NP0026392 (Certonardosterol C)

3D PDB for NP0026392 (Certonardosterol C)

SMILES for NP0026392 (Certonardosterol C)

INCHI for NP0026392 (Certonardosterol C)

Structure for NP0026392 (Certonardosterol C)

3D Structure for NP0026392 (Certonardosterol C)