NP-MRD: Showing NP-Card for donellanic acid A (NP0041391)

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Record Information

Version

2.0

Created at

2021-06-20 23:18:52 UTC

Updated at

2021-06-30 00:15:52 UTC

NP-MRD ID

NP0041391

Secondary Accession Numbers

None

Natural Product Identification

Common Name

donellanic acid A

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricos-12-ene-20-carboxylic acid belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. donellanic acid A is found in Donella ubanguiensis (Sapotaceae). donellanic acid A was first documented in 2012 (Djoumessi, A. V. B., et al.). Based on a literature review very few articles have been published on (1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricos-12-ene-20-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101183D          

 75 80  0  0  0  0            999 V2000
   -1.7939   -0.8026   -4.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3704   -3.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1031   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.6286   -3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5485   -1.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9399   -1.1108   -0.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4425   -1.4210   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2618   -2.9579   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7751   -2.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -0.7916   -2.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1930   -0.0822   -1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0313   -0.6397   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062   -2.0395   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7042    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7277   -1.1054    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.6981    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.1396    2.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    1.4362    1.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7772    0.3055    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247    0.6387    0.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0713    1.0383    1.6016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8913    0.0913    2.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -1.3318    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.3805    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.3798    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.5463    3.9464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3719    0.0828    5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9969    0.6876    5.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320   -0.3595    6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.9172    6.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0610    4.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    2.3845    4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.0590    3.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8142   -1.1170   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.1585   -5.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.2922   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.4578   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -2.6345   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.1108   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.5810    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.0280   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -3.4810   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -3.2817   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -3.3553   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2902   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.8155   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.2627   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.9850   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.1349   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.7251   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.5202    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9840   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3349   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.6954    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.9926    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.7058    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3299    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.4643   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1959   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.0792    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0661    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -2.3398    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.6388    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.1581    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.3351    6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.0137    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.2700    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.6509    7.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.0384    6.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.3935    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.6666    6.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.6337    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.0663    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.0054    4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.9285    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1  0  0  0
 19 18  1  6  0  0  0
 14 15  1  0  0  0  0
 12 13  1  6  0  0  0
 12 19  1  0  0  0  0
 22 23  1  6  0  0  0
 17 16  1  6  0  0  0
 17 19  1  0  0  0  0
 16 15  2  0  0  0  0
  7  8  1  6  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
  9  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 33 22  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
 23 25  1  0  0  0  0
 33 31  1  0  0  0  0
 14 53  1  1  0  0  0
 17 18  1  0  0  0  0
 22 26  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
  9 45  1  1  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 28 31  1  0  0  0  0
 33 75  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 16 55  1  0  0  0  0
 15 54  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 31 73  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  6  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 25 62  1  0  0  0  0
 32 74  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -1.7939   -0.8026   -4.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3704   -3.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1031   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.6286   -3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5485   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.1108   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.4210   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2618   -2.9579   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7751   -2.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -0.7916   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -0.0822   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6397   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062   -2.0395   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7042    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7277   -1.1054    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.6981    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.1396    2.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    1.4362    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.3055    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247    0.6387    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.0383    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.0913    2.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -1.3318    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.3805    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.3798    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.5463    3.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0828    5.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.6876    5.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320   -0.3595    6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.9172    6.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0610    4.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    2.3845    4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.0590    3.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8142   -1.1170   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.1585   -5.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.2922   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.4578   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -2.6345   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.1108   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.5810    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.0280   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -3.4810   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -3.2817   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -3.3553   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2902   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.8155   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.2627   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.9850   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.1349   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.7251   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.5202    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9840   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3349   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.6954    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.9926    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.7058    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3299    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.4643   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1959   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.0792    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0661    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -2.3398    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.6388    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.1581    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.3351    6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.0137    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.2700    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.6509    7.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.0384    6.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.3935    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.6666    6.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.6337    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.0663    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.0054    4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.9285    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1
 19 18  1  6
 14 15  1  0
 12 13  1  6
 12 19  1  0
 22 23  1  6
 17 16  1  6
 17 19  1  0
 16 15  2  0
  7  8  1  6
 17 33  1  0
 19 20  1  0
 28 30  1  0
  9  7  1  0
 20 21  1  0
 21 22  1  0
 33 22  1  0
  7 14  1  0
  9 10  1  0
 10 11  1  0
  9  2  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  3  4  2  0
 11 12  1  0
  2  1  1  0
 14 12  1  0
 23 25  1  0
 33 31  1  0
 14 53  1  1
 17 18  1  0
 22 26  1  0
 31 32  1  0
 26 27  1  0
  9 45  1  1
 27 28  1  0
 23 24  2  0
 28 31  1  0
 33 75  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 16 55  1  0
 15 54  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 31 73  1  1
 29 67  1  0
 29 68  1  0
 29 69  1  0
 18 56  1  0
 18 57  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
 25 62  1  0
 32 74  1  0
M  END


  Mrv1652306212101183D          

 75 80  0  0  0  0            999 V2000
   -1.7939   -0.8026   -4.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3704   -3.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1031   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.6286   -3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5485   -1.7516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9399   -1.1108   -0.6845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4425   -1.4210   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2618   -2.9579   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7751   -2.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -0.7916   -2.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1930   -0.0822   -1.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0313   -0.6397   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062   -2.0395   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7042    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7277   -1.1054    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.6981    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.1396    2.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    1.4362    1.4592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7772    0.3055    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247    0.6387    0.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0713    1.0383    1.6016 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8913    0.0913    2.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -1.3318    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.3805    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.3798    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.5463    3.9464 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3719    0.0828    5.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9969    0.6876    5.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320   -0.3595    6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.9172    6.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0610    4.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    2.3845    4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.0590    3.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8142   -1.1170   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.1585   -5.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.2922   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.4578   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -2.6345   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.1108   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.5810    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.0280   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -3.4810   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -3.2817   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -3.3553   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2902   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.8155   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.2627   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.9850   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.1349   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.7251   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.5202    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9840   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3349   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.6954    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.9926    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.7058    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3299    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.4643   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1959   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.0792    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0661    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -2.3398    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.6388    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.1581    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.3351    6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.0137    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.2700    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.6509    7.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.0384    6.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.3935    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.6666    6.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.6337    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.0663    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.0054    4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.9285    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1  0  0  0
 19 18  1  6  0  0  0
 14 15  1  0  0  0  0
 12 13  1  6  0  0  0
 12 19  1  0  0  0  0
 22 23  1  6  0  0  0
 17 16  1  6  0  0  0
 17 19  1  0  0  0  0
 16 15  2  0  0  0  0
  7  8  1  6  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 28 30  1  0  0  0  0
  9  7  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 33 22  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
 23 25  1  0  0  0  0
 33 31  1  0  0  0  0
 14 53  1  1  0  0  0
 17 18  1  0  0  0  0
 22 26  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
  9 45  1  1  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 28 31  1  0  0  0  0
 33 75  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 16 55  1  0  0  0  0
 15 54  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 31 73  1  1  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  6  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 25 62  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]3(C([H])=C([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O4/c1-17-18-6-10-26(5)20(25(18,4)9-7-19(17)30)8-11-28-16-29(26,28)15-14-27(23(32)33)13-12-24(2,3)22(31)21(27)28/h8,11,17-18,20-22,31H,6-7,9-10,12-16H2,1-5H3,(H,32,33)/t17-,18-,20+,21+,22-,25-,26+,27-,28+,29+/m0/s1

> <INCHI_KEY>
FBWDVZNMGNAWBO-FZJHUCHMSA-N

> <FORMULA>
C29H42O4

> <MOLECULAR_WEIGHT>
454.651

> <EXACT_MASS>
454.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.245072454318844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.8848998770000005

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.465787735566362

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.570336876802637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.044892804766211

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
128.07819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -1.7939   -0.8026   -4.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3704   -3.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1031   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.6286   -3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5485   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.1108   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.4210   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2618   -2.9579   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7751   -2.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -0.7916   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -0.0822   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6397   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062   -2.0395   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7042    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7277   -1.1054    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.6981    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.1396    2.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    1.4362    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.3055    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247    0.6387    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.0383    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.0913    2.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -1.3318    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.3805    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.3798    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.5463    3.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0828    5.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.6876    5.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320   -0.3595    6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.9172    6.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0610    4.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    2.3845    4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.0590    3.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8142   -1.1170   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.1585   -5.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.2922   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.4578   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -2.6345   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.1108   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.5810    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.0280   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -3.4810   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -3.2817   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -3.3553   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2902   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.8155   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.2627   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.9850   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.1349   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.7251   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.5202    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9840   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3349   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.6954    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.9926    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.7058    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3299    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.4643   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1959   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.0792    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0661    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -2.3398    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.6388    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.1581    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.3351    6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.0137    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.2700    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.6509    7.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.0384    6.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.3935    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.6666    6.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.6337    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.0663    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.0054    4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.9285    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1
 19 18  1  6
 14 15  1  0
 12 13  1  6
 12 19  1  0
 22 23  1  6
 17 16  1  6
 17 19  1  0
 16 15  2  0
  7  8  1  6
 17 33  1  0
 19 20  1  0
 28 30  1  0
  9  7  1  0
 20 21  1  0
 21 22  1  0
 33 22  1  0
  7 14  1  0
  9 10  1  0
 10 11  1  0
  9  2  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
  3  4  2  0
 11 12  1  0
  2  1  1  0
 14 12  1  0
 23 25  1  0
 33 31  1  0
 14 53  1  1
 17 18  1  0
 22 26  1  0
 31 32  1  0
 26 27  1  0
  9 45  1  1
 27 28  1  0
 23 24  2  0
 28 31  1  0
 33 75  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 16 55  1  0
 15 54  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 31 73  1  1
 29 67  1  0
 29 68  1  0
 29 69  1  0
 18 56  1  0
 18 57  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  2 37  1  6
  1 34  1  0
  1 35  1  0
  1 36  1  0
 25 62  1  0
 32 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.794  -0.803  -4.923  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.069  -1.370  -3.529  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.522  -1.103  -3.133  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.349  -0.629  -3.911  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.941  -1.549  -1.752  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.940  -1.111  -0.685  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.442  -1.421  -1.023  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.262  -2.958  -1.027  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.157  -0.775  -2.427  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.338  -0.792  -2.783  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.193  -0.082  -1.728  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.031  -0.640  -0.297  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.706  -2.039  -0.206  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.514  -0.704   0.038  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.728  -1.105   1.485  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.125  -0.698   2.441  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.342   0.140   2.204  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.064   1.436   1.459  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.777   0.306   0.737  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.225   0.639   0.395  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.071   1.038   1.602  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.891   0.091   2.806  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.321  -1.332   2.424  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.815  -2.381   2.792  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.426  -1.380   1.652  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.849   0.546   3.946  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.372   0.083   5.324  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.997   0.688   5.725  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.232  -0.360   6.564  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.229   1.917   6.629  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.153   1.061   4.463  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.475   2.385   4.028  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.413   0.059   3.307  0.00  0.00           C+0
HETATM   34  H   UNK     0      -0.814  -1.117  -5.295  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.536  -1.159  -5.647  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.832   0.292  -4.921  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.945  -2.458  -3.589  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.071  -2.635  -1.768  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.920  -1.111  -1.525  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.230  -1.581   0.262  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.057  -0.028  -0.540  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.125  -3.481  -1.448  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.417  -3.282  -1.636  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.128  -3.355  -0.017  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.429   0.290  -2.346  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.690  -1.815  -2.943  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.505  -0.263  -3.728  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.933   0.985  -1.730  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.242  -0.135  -2.046  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.377  -2.725  -0.983  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.531  -2.520   0.761  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.791  -1.984  -0.329  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.873   0.335  -0.007  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.592  -1.695   1.769  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.083  -0.993   3.468  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.045   1.706   1.212  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.622   2.330   1.717  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.236   1.464  -0.328  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.719  -0.196  -0.107  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.123   1.079   1.289  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.826   2.066   1.893  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.581  -2.340   1.529  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.950   1.639   3.957  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.862   0.158   3.777  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.133   0.335   6.073  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.319  -1.014   5.319  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.027  -1.270   5.992  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.807  -0.651   7.451  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.271   0.038   6.909  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.280   2.393   6.898  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.861   2.667   6.139  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.731   1.634   7.561  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.085   1.066   4.715  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.992   3.005   4.601  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.253  -0.929   3.760  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    9    3    1   37                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    8    9   14    6                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   10    2   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   13   19   11   14                                             
CONECT   13   12   50   51   52                                             
CONECT   14   15    7   12   53                                             
CONECT   15   14   16   54                                                  
CONECT   16   17   15   55                                                  
CONECT   17   16   19   33   18                                             
CONECT   18   19   17   56   57                                             
CONECT   19   18   12   17   20                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   23   21   33   26                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   62                                                       
CONECT   26   22   27   63   64                                             
CONECT   27   26   28   65   66                                             
CONECT   28   29   30   27   31                                             
CONECT   29   28   67   68   69                                             
CONECT   30   28   70   71   72                                             
CONECT   31   33   32   28   73                                             
CONECT   32   31   74                                                       
CONECT   33   17   22   31   75                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -1.7939   -0.8026   -4.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.3704   -3.5286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5217   -1.1031   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.6286   -3.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -1.5485   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.1108   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425   -1.4210   -1.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2618   -2.9579   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7751   -2.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3383   -0.7916   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -0.0822   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6397   -0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062   -2.0395   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -0.7042    0.0384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7277   -1.1054    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -0.6981    2.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    0.1396    2.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    1.4362    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.3055    0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2247    0.6387    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    1.0383    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    0.0913    2.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3209   -1.3318    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -2.3805    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.3798    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.5463    3.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.0828    5.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.6876    5.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320   -0.3595    6.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.9172    6.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0610    4.4629 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4748    2.3845    4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.0590    3.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8142   -1.1170   -5.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.1585   -5.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318    0.2922   -4.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -2.4578   -3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -2.6345   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9195   -1.1108   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2297   -1.5810    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -0.0280   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -3.4810   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -3.2817   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -3.3553   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2902   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -1.8155   -2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.2627   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325    0.9850   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -0.1349   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.7251   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.5202    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9840   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    0.3349   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.6954    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -0.9926    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.7058    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    2.3299    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    1.4643   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1959   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    1.0792    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    2.0661    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814   -2.3398    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.6388    3.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    0.1581    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.3351    6.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.0137    5.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -1.2700    5.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -0.6509    7.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.0384    6.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.3935    6.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    2.6666    6.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    1.6337    7.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.0663    4.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    3.0054    4.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -0.9285    3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  1
 19 18  1  6
 14 15  1  0
 12 13  1  6
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 22 23  1  6
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  7  8  1  6
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  9  7  1  0
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  8 42  1  0
  8 43  1  0
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  6 40  1  0
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  5 38  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
 25 62  1  0
 32 74  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-Hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0,.0,.0,.0,]tricos-12-ene-20-carboxylate	Generator

Chemical Formula

C₂₉H₄₂O₄

Average Mass

454.6510 Da

Monoisotopic Mass

454.30831 Da

IUPAC Name

(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid

Traditional Name

(1R,2R,5S,6S,10S,11R,14S,15S,16S,20R)-16-hydroxy-2,6,10,17,17-pentamethyl-7-oxohexacyclo[12.8.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-12-ene-20-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]3(C([H])=C([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C29H42O4/c1-17-18-6-10-26(5)20(25(18,4)9-7-19(17)30)8-11-28-16-29(26,28)15-14-27(23(32)33)13-12-24(2,3)22(31)21(27)28/h8,11,17-18,20-22,31H,6-7,9-10,12-16H2,1-5H3,(H,32,33)/t17-,18-,20+,21+,22-,25-,26+,27-,28+,29+/m0/s1

InChI Key

FBWDVZNMGNAWBO-FZJHUCHMSA-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
Donella ubanguiensis (Sapotaceae)	JEOL database	Djoumessi, A. V. B., et al, Tetrahedron 68, 4621 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclic alcohols and derivatives

Alternative Parents

Substituents

Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.09	ALOGPS
logP	4.88	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	128.08 m³·mol⁻¹	ChemAxon
Polarizability	52.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60144488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Djoumessi, A. V. B., et al. (2012). Djoumessi, A. V. B., et al, Tetrahedron 68, 4621 (2012). Tetrahedron.

Showing NP-Card for donellanic acid A (NP0041391)

MOL for NP0041391 (donellanic acid A)

3D MOL for NP0041391 (donellanic acid A)

3D SDF for NP0041391 (donellanic acid A)

3D-SDF for NP0041391 (donellanic acid A)

PDB for NP0041391 (donellanic acid A)

3D PDB for NP0041391 (donellanic acid A)

SMILES for NP0041391 (donellanic acid A)

INCHI for NP0041391 (donellanic acid A)

Structure for NP0041391 (donellanic acid A)

3D Structure for NP0041391 (donellanic acid A)