NP-MRD: Showing NP-Card for zyggomphic acid (NP0025094)

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Record Information

Version

2.0

Created at

2021-06-19 17:18:06 UTC

Updated at

2021-06-29 23:49:48 UTC

NP-MRD ID

NP0025094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

zyggomphic acid

Provided By

JEOL Database JEOL Logo

Description

zyggomphic acid is found in Plakortis zyggompha. zyggomphic acid was first documented in 2010 (PMID: 20738102). Based on a literature review very few articles have been published on (1S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119183D          

 73 75  0  0  0  0            999 V2000
   -1.2080   -2.3760    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2762    1.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3942   -1.6373    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.4289    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9363    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.7137    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.4567    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.1957    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.2058    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -5.4806    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -4.7411    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.2622   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4740   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3429   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0182   -2.8225   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.3241   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.8085    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7995    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1148    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6453    2.9802    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7862    3.8518    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.8497    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    4.8847    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    3.3024   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5513    3.4514   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3204    2.6838    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.8852   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7323    1.0085   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    1.5729   -2.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6066    2.9961   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8642   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7880   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.7594   -3.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -3.2901    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.0461    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -2.6323    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3475    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0339    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -2.6056   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7872    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.6707    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.9817    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -5.7811    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -6.2738    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.9821    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.5977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.9161   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.3081   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.9593   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.2973   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.3660   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2319   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.9641    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.1553    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.5771    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.7251   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.3731    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.5384    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    4.4649    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    3.2617    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.9287   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    4.5143   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.1748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.9748    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.6026    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.8998    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.3017    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9399   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.4959   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1380   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    3.2196   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    3.7285   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.6588   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 24 22  1  0  0  0  0
 13 12  1  1  0  0  0
 22 20  1  0  0  0  0
 28 31  1  6  0  0  0
 20 19  1  0  0  0  0
 12  3  2  0  0  0  0
 19 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 19 27  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 27 67  1  1  0  0  0
 31 33  1  0  0  0  0
 20 21  1  0  0  0  0
 31 32  2  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
 19 56  1  6  0  0  0
  6  7  2  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  2  0  0  0  0
 13 28  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 27 24  1  0  0  0  0
 14 15  1  0  0  0  0
 16 52  1  0  0  0  0
 24 61  1  6  0  0  0
 20 57  1  1  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  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
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 12 46  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
 33 73  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -1.2080   -2.3760    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2762    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.6373    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.4289    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9363    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.7137    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.4567    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.1957    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.2058    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -5.4806    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -4.7411    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.2622   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4740   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3429   -2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -2.8225   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.3241   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.8085    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7995    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1148    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6453    2.9802    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7862    3.8518    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.8497    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    4.8847    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    3.3024   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5513    3.4514   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    2.6838    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.8852   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7323    1.0085   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    1.5729   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.9961   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8642   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7880   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.7594   -3.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -3.2901    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.0461    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -2.6323    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3475    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0339    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -2.6056   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7872    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.6707    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.9817    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -5.7811    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -6.2738    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.9821    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.5977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.9161   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.3081   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.9593   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.2973   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.3660   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2319   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.9641    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.1553    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.5771    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.7251   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4322    4.5384    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    4.4649    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    3.2617    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.9287   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    4.5143   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.1748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.9748    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.6026    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.8998    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.3017    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9399   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.4959   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1380   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    3.2196   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    3.7285   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.6588   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 24 22  1  0
 13 12  1  1
 22 20  1  0
 28 31  1  6
 20 19  1  0
 12  3  2  0
 19 17  1  0
  3  4  1  0
 17 18  1  0
  4  5  2  0
 19 27  1  0
  5  6  1  0
 22 23  2  0
 27 67  1  1
 31 33  1  0
 20 21  1  0
 31 32  2  0
 16 13  1  0
 25 26  1  0
 19 56  1  6
  6  7  2  0
 16 17  2  0
  7  8  1  0
 28 29  1  0
  8  9  2  0
 13 28  1  0
  9 10  1  0
 13 14  1  0
 10 11  2  0
 11  6  1  0
 28 27  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 27 24  1  0
 14 15  1  0
 16 52  1  0
 24 61  1  6
 20 57  1  1
 18 53  1  0
 18 54  1  0
 18 55  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 29 68  1  0
 29 69  1  0
 14 47  1  0
 14 48  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 25 62  1  0
 25 63  1  0
 12 46  1  0
  4 39  1  0
  5 40  1  0
 33 73  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
  2 37  1  0
  2 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
M  END


  Mrv1652306192119183D          

 73 75  0  0  0  0            999 V2000
   -1.2080   -2.3760    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2762    1.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3942   -1.6373    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.4289    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9363    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.7137    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.4567    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.1957    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.2058    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -5.4806    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -4.7411    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.2622   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4740   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3429   -2.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0182   -2.8225   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -0.3241   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.8085    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7995    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1148    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6453    2.9802    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7862    3.8518    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.8497    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    4.8847    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    3.3024   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5513    3.4514   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3204    2.6838    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.8852   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7323    1.0085   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    1.5729   -2.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6066    2.9961   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8642   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7880   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.7594   -3.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -3.2901    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.0461    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -2.6323    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3475    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0339    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -2.6056   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7872    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.6707    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.9817    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -5.7811    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -6.2738    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.9821    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.5977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.9161   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.3081   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.9593   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.2973   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.3660   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2319   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.9641    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.1553    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.5771    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.7251   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.3731    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.5384    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    4.4649    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    3.2617    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.9287   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    4.5143   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.1748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.9748    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.6026    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.8998    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.3017    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9399   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.4959   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1380   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    3.2196   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    3.7285   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.6588   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 24 22  1  0  0  0  0
 13 12  1  1  0  0  0
 22 20  1  0  0  0  0
 28 31  1  6  0  0  0
 20 19  1  0  0  0  0
 12  3  2  0  0  0  0
 19 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 19 27  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 27 67  1  1  0  0  0
 31 33  1  0  0  0  0
 20 21  1  0  0  0  0
 31 32  2  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
 19 56  1  6  0  0  0
  6  7  2  0  0  0  0
 16 17  2  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  2  0  0  0  0
 13 28  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 28 27  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 27 24  1  0  0  0  0
 14 15  1  0  0  0  0
 16 52  1  0  0  0  0
 24 61  1  6  0  0  0
 20 57  1  1  0  0  0
 18 53  1  0  0  0  0
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 30 72  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 12 46  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
 33 73  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
  7 41  1  0  0  0  0
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  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])C([H])([H])[H])[C@@]2([H])[C@@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@@]1(\C([H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O3/c1-7-22(16-17-23-14-12-11-13-15-23)19-29(9-3)18-20(5)25-21(6)27(31)24(8-2)26(25)30(29,10-4)28(32)33/h11-19,21,24-26H,7-10H2,1-6H3,(H,32,33)/b17-16+,22-19+/t21-,24-,25-,26-,29+,30-/m0/s1

> <INCHI_KEY>
PCVBTWPATLPBJL-GBMVZWCYSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.647

> <EXACT_MASS>
448.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.93694404000921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
6.56

> <JCHEM_LOGP>
7.668883674

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7002725937211425

> <JCHEM_PKA_STRONGEST_BASIC>
-7.487425495758371

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
137.87380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -1.2080   -2.3760    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2762    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.6373    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.4289    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9363    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.7137    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.4567    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.1957    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.2058    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -5.4806    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -4.7411    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.2622   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4740   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3429   -2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3448   -0.3241   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.8085    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6453    2.9802    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1457    4.8847    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    3.3024   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5513    3.4514   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    2.6838    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.8852   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7323    1.0085   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    1.5729   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.9961   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8642   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7880   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1418   -2.6056   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7872    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.6707    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.9817    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -5.7811    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -6.2738    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.9821    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.5977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.9161   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.3081   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4175   -3.2973   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.3660   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2319   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.9641    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542   -0.1553    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.5771    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    2.7251   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.3731    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.5384    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    4.4649    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    3.2617    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.9287   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    4.5143   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.1748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.9748    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.6026    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.8998    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.3017    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9399   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.4959   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1380   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    3.2196   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    3.7285   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.6588   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 24 22  1  0
 13 12  1  1
 22 20  1  0
 28 31  1  6
 20 19  1  0
 12  3  2  0
 19 17  1  0
  3  4  1  0
 17 18  1  0
  4  5  2  0
 19 27  1  0
  5  6  1  0
 22 23  2  0
 27 67  1  1
 31 33  1  0
 20 21  1  0
 31 32  2  0
 16 13  1  0
 25 26  1  0
 19 56  1  6
  6  7  2  0
 16 17  2  0
  7  8  1  0
 28 29  1  0
  8  9  2  0
 13 28  1  0
  9 10  1  0
 13 14  1  0
 10 11  2  0
 11  6  1  0
 28 27  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 27 24  1  0
 14 15  1  0
 16 52  1  0
 24 61  1  6
 20 57  1  1
 18 53  1  0
 18 54  1  0
 18 55  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 29 68  1  0
 29 69  1  0
 14 47  1  0
 14 48  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 25 62  1  0
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  4 39  1  0
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 33 73  1  0
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 26 65  1  0
 26 66  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
  2 37  1  0
  2 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 15 49  1  0
 15 50  1  0
 15 51  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      -1.208  -2.376   2.324  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.287  -1.276   1.811  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.394  -1.637   0.507  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.634  -2.429   0.592  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.207  -2.936   1.697  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.454  -3.714   1.673  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.435  -3.457   2.639  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.620  -4.196   2.662  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.831  -5.206   1.726  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856  -5.481   0.769  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.670  -4.741   0.745  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005  -1.262  -0.733  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.193  -0.474  -1.338  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.738  -1.343  -2.536  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.018  -2.822  -2.251  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.345  -0.324  -0.340  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.720   0.809   0.291  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.918   0.800   1.199  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.983   2.115   0.085  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.645   2.980   1.315  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.786   3.852   1.821  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.535   3.850   0.748  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.146   4.885   1.278  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.027   3.302  -0.560  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.551   3.451  -0.603  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.320   2.684   0.467  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.588   1.885  -0.567  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.732   1.008  -1.865  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.796   1.573  -2.887  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.607   2.996  -3.396  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.624   0.864  -2.571  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.722   0.788  -2.045  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.558   0.759  -3.912  0.00  0.00           O+0
HETATM   34  H   UNK     0      -0.654  -3.290   2.560  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.710  -2.046   3.240  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.979  -2.632   1.592  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.849  -0.348   1.721  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.458  -1.034   2.579  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.142  -2.606  -0.357  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.786  -2.787   2.686  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.287  -2.671   3.377  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.378  -3.982   3.411  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.753  -5.781   1.744  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.014  -6.274   0.043  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.914  -4.982   0.002  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.654  -1.598  -1.542  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.678  -0.916  -2.908  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.026  -1.308  -3.370  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.758  -2.959  -1.459  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.418  -3.297  -3.154  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.109  -3.366  -1.977  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.906  -1.232  -0.125  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.614   0.964   2.236  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.454  -0.155   1.166  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.628   1.577   0.900  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.607   2.725  -0.584  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.226   2.373   2.125  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.432   4.538   2.598  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.207   4.465   1.016  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.594   3.262   2.258  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.399   3.929  -1.344  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.802   4.514  -0.488  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.924   3.175  -1.593  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.006   2.975   1.473  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.197   1.603   0.369  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.390   2.900   0.379  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.012   1.302   0.145  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.812   0.940  -3.782  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.810   1.496  -2.478  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.188   3.138  -4.314  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.562   3.220  -3.629  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.986   3.728  -2.679  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.495   0.659  -4.186  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37   38                                             
CONECT    3   12    4    2                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10    6   45                                                  
CONECT   12   13    3   46                                                  
CONECT   13   12   16   28   14                                             
CONECT   14   13   15   47   48                                             
CONECT   15   14   49   50   51                                             
CONECT   16   13   17   52                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17   53   54   55                                             
CONECT   19   20   17   27   56                                             
CONECT   20   22   19   21   57                                             
CONECT   21   20   58   59   60                                             
CONECT   22   24   20   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   27   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   64   65   66                                             
CONECT   27   19   67   28   24                                             
CONECT   28   31   29   13   27                                             
CONECT   29   28   30   68   69                                             
CONECT   30   29   70   71   72                                             
CONECT   31   28   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   73                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
   -1.2080   -2.3760    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2762    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -1.6373    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -2.4289    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.9363    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.7137    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.4567    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -4.1957    2.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -5.2058    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -5.4806    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -4.7411    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -1.2622   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.4740   -1.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7376   -1.3429   -2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -2.8225   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7202    0.8085    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    0.7995    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832    2.1148    0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6453    2.9802    1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5354    3.8497    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    4.8847    1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    3.3024   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3204    2.6838    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    1.8852   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7323    1.0085   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7963    1.5729   -2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    2.9961   -3.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244    0.8642   -2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.7880   -2.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.7594   -3.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -3.2901    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -2.0461    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -2.6323    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -0.3475    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.0339    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -2.6056   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7872    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -2.6707    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.9817    3.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -5.7811    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -6.2738    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -4.9821    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -1.5977   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.9161   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -1.3081   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.9593   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1094   -3.3660   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -1.2319   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    0.9641    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6066    2.7251   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    2.3731    2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    4.5384    2.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    4.4649    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936    3.2617    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    3.9287   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    4.5143   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    3.1748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    2.9748    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.6026    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    2.8998    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.3017    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9399   -3.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    1.4959   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.1380   -4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    3.2196   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    3.7285   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    0.6588   -4.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 24 22  1  0
 13 12  1  1
 22 20  1  0
 28 31  1  6
 20 19  1  0
 12  3  2  0
 19 17  1  0
  3  4  1  0
 17 18  1  0
  4  5  2  0
 19 27  1  0
  5  6  1  0
 22 23  2  0
 27 67  1  1
 31 33  1  0
 20 21  1  0
 31 32  2  0
 16 13  1  0
 25 26  1  0
 19 56  1  6
  6  7  2  0
 16 17  2  0
  7  8  1  0
 28 29  1  0
  8  9  2  0
 13 28  1  0
  9 10  1  0
 13 14  1  0
 10 11  2  0
 11  6  1  0
 28 27  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 27 24  1  0
 14 15  1  0
 16 52  1  0
 24 61  1  6
 20 57  1  1
 18 53  1  0
 18 54  1  0
 18 55  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 29 68  1  0
 29 69  1  0
 14 47  1  0
 14 48  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 25 62  1  0
 25 63  1  0
 12 46  1  0
  4 39  1  0
  5 40  1  0
 33 73  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
  2 37  1  0
  2 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3S,3AR,4R,5R,7ar)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate	Generator
Zyggomphate	Generator

Chemical Formula

C₃₀H₄₀O₃

Average Mass

448.6470 Da

Monoisotopic Mass

448.29775 Da

IUPAC Name

(1S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

Traditional Name

(1S,3S,3aR,4R,5R,7aR)-3,4,5-triethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dien-1-yl]-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])C([H])([H])[H])[C@@]2([H])[C@@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])C(=C([H])[C@@]1(\C([H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O3/c1-7-22(16-17-23-14-12-11-13-15-23)19-29(9-3)18-20(5)25-21(6)27(31)24(8-2)26(25)30(29,10-4)28(32)33/h11-19,21,24-26H,7-10H2,1-6H3,(H,32,33)/b17-16+,22-19+/t21-,24-,25-,26-,29+,30-/m0/s1

InChI Key

PCVBTWPATLPBJL-GBMVZWCYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis zyggompha	JEOL database	Berrue, F., et al, Tetrahedron 63, 2328 (2007)

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	6.56	ALOGPS
logP	7.67	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.87 m³·mol⁻¹	ChemAxon
Polarizability	52.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17214304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16059774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ankisetty S, Gochfeld DJ, Diaz MC, Khan SI, Slattery M: Chemical constituents of the deep reef caribbean sponges Plakortis angulospiculatus and Plakortis halichondrioides and their anti-inflammatory activities. J Nat Prod. 2010 Sep 24;73(9):1494-8. doi: 10.1021/np100233d. [PubMed:20738102 ]
Berrue, F., et al. (2007). Berrue, F., et al, Tetrahedron 63, 2328 (2007). Tetrahedron.

Showing NP-Card for zyggomphic acid (NP0025094)

MOL for NP0025094 (zyggomphic acid)

3D MOL for NP0025094 (zyggomphic acid)

3D SDF for NP0025094 (zyggomphic acid)

3D-SDF for NP0025094 (zyggomphic acid)

PDB for NP0025094 (zyggomphic acid)

3D PDB for NP0025094 (zyggomphic acid)

SMILES for NP0025094 (zyggomphic acid)

INCHI for NP0025094 (zyggomphic acid)

Structure for NP0025094 (zyggomphic acid)

3D Structure for NP0025094 (zyggomphic acid)