NP-MRD: Showing NP-Card for 3-oxo-D:A-friedooleanan-30-oic acid (NP0035372)

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Record Information

Version

2.0

Created at

2021-06-20 18:50:08 UTC

Updated at

2021-06-30 00:06:19 UTC

NP-MRD ID

NP0035372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-D:A-friedooleanan-30-oic acid

Provided By

JEOL Database JEOL Logo

Description

Octandronic acid, also known as octandronate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-oxo-D:A-friedooleanan-30-oic acid is found in Lydenburgia cassinoides, Osyris lanceolata, Osyris quadripartita, Salacia prinoides, Salacia reticulata, Tripterygium doianum, Tripterygium regelii, Tripterygium wilfordii and Tripterygium wilfordii Hook f. . 3-oxo-D:A-friedooleanan-30-oic acid was first documented in 2010 (Yeboah, E. M. O., et al.). Based on a literature review very few articles have been published on octandronic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120503D          

 81 85  0  0  0  0            999 V2000
    3.0739    1.7433   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.2346   -4.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9849    3.0415   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.2440   -6.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    3.6666   -4.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4653    2.6320   -3.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002    1.8511   -2.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9735   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1098   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.8814   -0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4691    1.2987    0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089    0.8505    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    2.1394    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.2059    3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.1178    4.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8620    1.6788    5.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619    3.1057    5.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.8905    6.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.4982    6.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6772    7.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.7642    4.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9748    0.4907    4.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0431   -0.4843    3.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034   -1.6111    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2209    2.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9335   -0.6092    1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5298   -0.2257    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054   -1.5454    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.4071   -0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3915   -0.4371   -1.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7715    0.4111   -3.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5836    1.1236   -3.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8096    0.0739   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.1956   -5.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.5959   -6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.1046   -6.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.9519   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    4.1081   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.4764   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.9541   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    3.1644   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.6337   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.3065   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.0697   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.1929   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.8539   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.1086   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.4694    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.0799    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.6424    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.8836    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    1.9483    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.6019    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.5393    4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.9575    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    3.1071    5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    3.7874    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    3.5225    6.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.1946    8.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    2.0783    5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.5756    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.8042    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.0482    5.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.3676    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -2.1267    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -1.2474    5.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.2590    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.3290    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.2510    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.3574    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.3881    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.1023    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2285   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.2764   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.8214   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.3136   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.1632   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2340   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.5060   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3850   -5.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.7577   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 14 23  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
  8 29  1  0  0  0  0
  2 32  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7 32  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  8 10  1  0  0  0  0
 32 33  1  6  0  0  0
 29 27  1  0  0  0  0
  8  9  1  6  0  0  0
 12 11  1  0  0  0  0
 27 28  1  6  0  0  0
 11 10  1  0  0  0  0
 23 24  1  1  0  0  0
 12 27  1  0  0  0  0
 16 18  1  1  0  0  0
  5  3  1  0  0  0  0
 12 13  1  1  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  2  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 29 74  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 14 53  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  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
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.7433   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.2346   -4.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9849    3.0415   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.2440   -6.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    3.6666   -4.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    2.6320   -3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8511   -2.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9735   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1098   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.8814   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.2987    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.8505    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    2.1394    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.2059    3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.1178    4.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    1.6788    5.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619    3.1057    5.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.8905    6.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.4982    6.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6772    7.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.7642    4.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.4907    4.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.4843    3.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034   -1.6111    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2209    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -0.6092    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.2257    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054   -1.5454    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.4071   -0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3915   -0.4371   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.4111   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.1236   -3.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8096    0.0739   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.1956   -5.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.5959   -6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.1046   -6.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.9519   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    4.1081   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.4764   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.9541   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    3.1644   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.6337   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.3065   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.0697   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.1929   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.8539   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.1086   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.4694    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.0799    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.6424    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.8836    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    1.9483    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.6019    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.5393    4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.9575    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    3.1071    5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    3.7874    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    3.5225    6.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.1946    8.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    2.0783    5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.5756    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.8042    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.0482    5.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.3676    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -2.1267    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -1.2474    5.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.2590    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.3290    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.2510    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.3574    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.3881    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.1023    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2285   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.2764   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.8214   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.3136   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.1632   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2340   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.5060   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3850   -5.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.7577   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 14 23  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
  8 29  1  0
  2 32  1  0
  7  6  1  0
 14 15  1  0
 23 22  1  0
 22 21  1  0
 21 16  1  0
 16 15  1  0
  7 32  1  0
  3  4  2  0
  2  1  1  0
  8 10  1  0
 32 33  1  6
 29 27  1  0
  8  9  1  6
 12 11  1  0
 27 28  1  6
 11 10  1  0
 23 24  1  1
 12 27  1  0
 16 18  1  1
  5  3  1  0
 12 13  1  1
  5  6  1  0
 16 17  1  0
  3  2  1  0
 18 20  1  0
  7  8  1  0
 18 19  2  0
  5 38  1  0
  5 39  1  0
  2 37  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  1
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 29 74  1  1
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 26 69  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 14 53  1  6
 22 62  1  0
 22 63  1  0
 21 60  1  0
 21 61  1  0
 15 54  1  0
 15 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
M  END


  Mrv1652306202120503D          

 81 85  0  0  0  0            999 V2000
    3.0739    1.7433   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.2346   -4.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9849    3.0415   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.2440   -6.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    3.6666   -4.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4653    2.6320   -3.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002    1.8511   -2.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9735   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1098   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.8814   -0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4691    1.2987    0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9089    0.8505    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    2.1394    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.2059    3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.1178    4.0535 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8620    1.6788    5.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619    3.1057    5.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.8905    6.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.4982    6.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6772    7.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.7642    4.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9748    0.4907    4.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0431   -0.4843    3.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034   -1.6111    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2209    2.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9335   -0.6092    1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5298   -0.2257    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054   -1.5454    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.4071   -0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3915   -0.4371   -1.9533 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7715    0.4111   -3.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5836    1.1236   -3.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8096    0.0739   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.1956   -5.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.5959   -6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.1046   -6.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.9519   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    4.1081   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.4764   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.9541   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    3.1644   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.6337   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.3065   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.0697   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.1929   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.8539   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.1086   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.4694    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.0799    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.6424    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.8836    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    1.9483    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.6019    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.5393    4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.9575    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    3.1071    5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    3.7874    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    3.5225    6.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.1946    8.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    2.0783    5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.5756    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.8042    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.0482    5.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.3676    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -2.1267    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -1.2474    5.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.2590    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.3290    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.2510    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.3574    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.3881    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.1023    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2285   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.2764   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.8214   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.3136   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.1632   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2340   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.5060   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3850   -5.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.7577   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 14 23  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
  8 29  1  0  0  0  0
  2 32  1  0  0  0  0
  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7 32  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  8 10  1  0  0  0  0
 32 33  1  6  0  0  0
 29 27  1  0  0  0  0
  8  9  1  6  0  0  0
 12 11  1  0  0  0  0
 27 28  1  6  0  0  0
 11 10  1  0  0  0  0
 23 24  1  1  0  0  0
 12 27  1  0  0  0  0
 16 18  1  1  0  0  0
  5  3  1  0  0  0  0
 12 13  1  1  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 18 20  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  2  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  1  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 29 74  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 14 53  1  6  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  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
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26-,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
WHWHDGKOSUKYOV-VYTNREEISA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.579778600844215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-docosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.307973438333333

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.773280221964737

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416465990819695

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
131.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-tetradecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.7433   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.2346   -4.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9849    3.0415   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.2440   -6.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    3.6666   -4.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    2.6320   -3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8511   -2.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9735   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1098   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.8814   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    1.2987    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    0.8505    1.5502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7762    2.1394    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    0.2059    3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.1178    4.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    1.6788    5.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3619    3.1057    5.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    0.8905    6.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.4982    6.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6772    7.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    1.7642    4.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.4907    4.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -0.4843    3.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034   -1.6111    4.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -1.2209    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -0.6092    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -0.2257    0.5472 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7054   -1.5454    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.4071   -0.9040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3915   -0.4371   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.4111   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    1.1236   -3.8658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8096    0.0739   -4.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.1956   -5.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    2.5959   -6.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    1.1046   -6.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.9519   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    4.1081   -4.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    4.4764   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.9541   -3.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    3.1644   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.6337   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -0.3065   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -1.0697   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.1929   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.8539   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    2.1086   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    0.4694    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.0799    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    2.6424    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.8836    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    1.9483    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -0.6019    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    0.5393    4.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.9575    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    3.1071    5.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    3.7874    4.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921    3.5225    6.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.1946    8.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    2.0783    5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    2.5756    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.8042    3.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -0.0482    5.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -2.3676    4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -2.1267    4.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999   -1.2474    5.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -2.2590    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -1.3290    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.2510    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.3574    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -1.3881    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -2.1023    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.2285   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    1.2764   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -0.8214   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -1.3136   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    1.1632   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -0.2340   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450    0.5060   -5.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -0.3850   -5.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.7577   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 14 23  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
  8 29  1  0
  2 32  1  0
  7  6  1  0
 14 15  1  0
 23 22  1  0
 22 21  1  0
 21 16  1  0
 16 15  1  0
  7 32  1  0
  3  4  2  0
  2  1  1  0
  8 10  1  0
 32 33  1  6
 29 27  1  0
  8  9  1  6
 12 11  1  0
 27 28  1  6
 11 10  1  0
 23 24  1  1
 12 27  1  0
 16 18  1  1
  5  3  1  0
 12 13  1  1
  5  6  1  0
 16 17  1  0
  3  2  1  0
 18 20  1  0
  7  8  1  0
 18 19  2  0
  5 38  1  0
  5 39  1  0
  2 37  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  1
 31 77  1  0
 31 78  1  0
 30 75  1  0
 30 76  1  0
 29 74  1  1
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
 26 69  1  0
 26 70  1  0
 25 67  1  0
 25 68  1  0
 14 53  1  6
 22 62  1  0
 22 63  1  0
 21 60  1  0
 21 61  1  0
 15 54  1  0
 15 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 20 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.074   1.743  -5.943  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.142   2.235  -4.831  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.985   3.042  -5.421  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.856   3.244  -6.628  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.039   3.667  -4.426  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.465   2.632  -3.427  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.700   1.851  -2.773  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.292   0.974  -1.511  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744  -0.110  -1.903  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.397   1.881  -0.450  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.469   1.299   0.972  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.909   0.851   1.550  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.776   2.139   1.656  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.755   0.206   3.002  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.040   1.118   4.053  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.862   1.679   5.245  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.362   3.106   5.574  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.575   0.891   6.526  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.520   0.498   6.899  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.649   0.677   7.308  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.352   1.764   4.907  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.975   0.491   4.341  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.043  -0.484   3.570  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.603  -1.611   4.553  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.900  -1.221   2.496  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.934  -0.609   1.095  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.530  -0.226   0.547  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.705  -1.545   0.482  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.638   0.407  -0.904  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.392  -0.437  -1.953  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.772   0.411  -3.171  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.584   1.124  -3.866  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.810   0.074  -4.700  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.931   1.196  -5.543  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.472   2.596  -6.506  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.557   1.105  -6.666  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.726   2.952  -4.236  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.808   4.108  -4.962  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.571   4.476  -3.914  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.157   1.954  -3.937  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.052   3.164  -2.673  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.355   2.634  -2.353  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.465  -0.307  -1.104  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.291  -1.070  -2.154  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.360   0.193  -2.754  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.108   2.854  -0.409  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.425   2.109  -0.763  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.183   0.469   1.002  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.917   2.080   1.595  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.933   2.642   0.699  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.296   2.884   2.299  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.772   1.948   2.053  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.025  -0.602   2.843  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.808   0.539   4.446  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.440   1.958   3.546  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.708   3.107   5.816  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.513   3.787   4.729  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.892   3.523   6.439  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.284   0.195   8.079  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.939   2.078   5.781  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.510   2.576   4.189  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.809   0.804   3.699  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.461  -0.048   5.165  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.999  -2.368   4.038  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.472  -2.127   4.980  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.000  -1.247   5.382  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.558  -2.259   2.392  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.934  -1.329   2.851  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.611   0.251   1.081  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.404  -1.357   0.447  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.346  -1.388   0.256  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.702  -2.102   1.421  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.112  -2.228  -0.271  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.296   1.276  -0.771  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.329  -0.821  -1.543  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.818  -1.314  -2.265  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.502   1.163  -2.843  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.302  -0.234  -3.882  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.045   0.506  -5.228  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.454  -0.385  -5.457  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.442  -0.758  -4.100  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   32    1    3   37                                             
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    6   32    8   42                                             
CONECT    8   29   10    9    7                                             
CONECT    9    8   43   44   45                                             
CONECT   10    8   11   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   14   11   27   13                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   23   15   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   21   15   18   17                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   59                                                       
CONECT   21   22   16   60   61                                             
CONECT   22   23   21   62   63                                             
CONECT   23   25   14   22   24                                             
CONECT   24   23   64   65   66                                             
CONECT   25   26   23   67   68                                             
CONECT   26   27   25   69   70                                             
CONECT   27   26   29   28   12                                             
CONECT   28   27   71   72   73                                             
CONECT   29   30    8   27   74                                             
CONECT   30   31   29   75   76                                             
CONECT   31   32   30   77   78                                             
CONECT   32   31    2    7   33                                             
CONECT   33   32   79   80   81                                             
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    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
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   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
    3.0739    1.7433   -5.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    2.2346   -4.8310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9849    3.0415   -5.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    3.2440   -6.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    3.6666   -4.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653    2.6320   -3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.8511   -2.7733 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2923    0.9735   -1.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7444   -0.1098   -1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    1.8814   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4423   -0.7577   -4.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Octandronate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-docosahydropicene-2-carboxylic acid

Traditional Name

(2S,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,4a,6a,8a,9,12b,14a-heptamethyl-10-oxo-tetradecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26-,27+,28-,29+,30-/m0/s1

InChI Key

WHWHDGKOSUKYOV-VYTNREEISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Lydenburgia cassinoides	LOTUS Database	35616633
Osyris lanceolata	JEOL database	Yeboah, E. M. O., et al, J. Nat. Prod. 73, 1151 (2010)
Osyris quadripartita	LOTUS Database	35616633
Salacia prinoides	Plant	KNApSAcK
Salacia reticulata	LOTUS Database	35616633
Tripterygium doianum	Plant	KNApSAcK
Tripterygium regelii	Plant	KNApSAcK
Tripterygium wilfordii	LOTUS Database	35616633
Tripterygium wilfordii Hook f.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.96	ALOGPS
logP	7.31	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-7.4	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	1	ChemAxon
Refractivity	131.93 m³·mol⁻¹	ChemAxon
Polarizability	54.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

24700944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14108946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yeboah, E. M. O., et al. (2010). Yeboah, E. M. O., et al, J. Nat. Prod. 73, 1151 (2010). J. Nat. Prod..

Showing NP-Card for 3-oxo-D:A-friedooleanan-30-oic acid (NP0035372)

MOL for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

3D MOL for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

3D SDF for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

3D-SDF for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

PDB for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

3D PDB for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

SMILES for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

INCHI for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

Structure for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)

3D Structure for NP0035372 (3-oxo-D:A-friedooleanan-30-oic acid)