NP-MRD: Showing NP-Card for seco-coccinic acid A (NP0033823)

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Record Information

Version

2.0

Created at

2021-06-20 17:43:54 UTC

Updated at

2021-06-30 00:03:50 UTC

NP-MRD ID

NP0033823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

seco-coccinic acid A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4215375 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. seco-coccinic acid A is found in Kadsura coccinea. seco-coccinic acid A was first documented in 2008 (Wang, N., et al.). Based on a literature review very few articles have been published on CHEMBL4215375.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119433D          

 81 83  0  0  0  0            999 V2000
   -1.1557    3.8853   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    3.6158   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.7208   -4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.2122   -3.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    1.1179   -3.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9641    0.3875   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5259   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.5045   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2843    1.1335    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3453    0.8165    1.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1108    0.4875    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281    1.8172    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5057    2.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119   -0.0040    3.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3103    0.5425    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.0712    4.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4654   -2.3156    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -3.1742    3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.4226    6.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5033   -3.7973    6.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6028   -4.8616    6.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.7124    7.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.0578    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7510   -0.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1128   -0.3182   -0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2758   -1.6379   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.7758   -2.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8975   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.4818   -2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2756    0.5399   -3.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1364   -0.6910   -3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -1.6296   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -0.6684   -5.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1889    1.5349   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6979    0.7452    5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0946   -1.4031    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3150   -1.6490    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3738   -4.6056    7.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -4.9755    5.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.9896    7.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.6832    8.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -3.4022    8.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.5940    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1374    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.0509   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.6252   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.3762    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -1.4826    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.1266   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7312   -0.3916   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6603    0.5959   -4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -1.5076   -5.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 27  4  1  0  0  0  0
 11 12  1  6  0  0  0
 27 28  1  1  0  0  0
 30 29  1  0  0  0  0
  8 43  1  1  0  0  0
  4  2  1  0  0  0  0
 14 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  7 25  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  1  0  0  0
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  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  2  0  0  0  0
 31 33  1  0  0  0  0
 24 23  1  0  0  0  0
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 23 13  1  0  0  0  0
 17 18  2  0  0  0  0
 13 11  1  0  0  0  0
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  4 39  1  6  0  0  0
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M  END

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.1557    3.8853   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    3.6158   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.7208   -4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.2122   -3.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    1.1179   -3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.3875   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5259   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.5045   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2843    1.1335    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.8165    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    0.4875    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281    1.8172    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5057    2.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119   -0.0040    3.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3103    0.5425    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.0712    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7488   -1.6252   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.3762    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -1.4826    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.1266   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.5548   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.2409   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    3.7654   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.3916   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.4049   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.5959   -4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -1.5076   -5.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
  8  7  1  0
 13 14  1  0
 27  4  1  0
 11 12  1  6
 27 28  1  1
 30 29  1  0
  8 43  1  1
  4  2  1  0
 14 16  1  0
  8  9  1  0
 16 17  1  0
  7 25  1  0
 17 19  1  0
 11 10  1  0
 19 20  1  0
 10  9  1  0
 20 21  1  0
 11 25  1  0
 14 15  1  0
 27 29  1  0
 25 26  1  1
 27  8  1  0
  2  1  2  3
  4  5  1  0
  2  3  1  0
  5  6  1  0
 30 31  1  0
  6  7  2  0
 31 33  1  0
 24 23  1  0
 31 32  2  0
 23 13  1  0
 17 18  2  0
 13 11  1  0
 20 22  1  0
 30 79  1  0
 30 80  1  0
 29 77  1  0
 29 78  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  6 42  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
  9 45  1  0
 24 69  1  0
 24 70  1  0
 23 67  1  0
 23 68  1  0
 13 51  1  1
 14 52  1  6
 12 48  1  0
 12 49  1  0
 12 50  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 33 81  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END


  Mrv1652306202119433D          

 81 83  0  0  0  0            999 V2000
   -1.1557    3.8853   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    3.6158   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.7208   -4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.2122   -3.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    1.1179   -3.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9641    0.3875   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5259   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.5045   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2843    1.1335    0.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3453    0.8165    1.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1108    0.4875    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281    1.8172    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5057    2.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119   -0.0040    3.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3103    0.5425    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.0712    4.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4654   -2.3156    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -3.1742    3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.4226    6.0477 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5033   -3.7973    6.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6028   -4.8616    6.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.7124    7.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.0578    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7510   -0.3264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1128   -0.3182   -0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2758   -1.6379   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.7758   -2.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8975   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.4818   -2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2756    0.5399   -3.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1364   -0.6910   -3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -1.6296   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -0.6684   -5.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    4.8872   -2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    3.1208   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    4.4664   -5.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    4.8877   -3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    5.6728   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.2695   -4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.5349   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.3641   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.3326   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.4663   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.2769    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.9532    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0158    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    1.6732    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    2.3884    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    2.4830    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.6456    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.3292    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.8221    3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    1.4899    3.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.7452    5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -0.1615    4.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.4031    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.6248    5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.6490    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -2.1932    6.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -4.1081    5.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -5.8362    6.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -4.6056    7.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -4.9755    5.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.9896    7.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.6832    8.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -3.4022    8.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.5940    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1374    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.0509   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.6252   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.3762    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -1.4826    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.1266   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.5548   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.2409   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    3.7654   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.3916   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.4049   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.5959   -4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -1.5076   -5.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 27  4  1  0  0  0  0
 11 12  1  6  0  0  0
 27 28  1  1  0  0  0
 30 29  1  0  0  0  0
  8 43  1  1  0  0  0
  4  2  1  0  0  0  0
 14 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
  7 25  1  0  0  0  0
 17 19  1  0  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 11 25  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  1  0  0  0  0
 25 26  1  1  0  0  0
 27  8  1  0  0  0  0
  2  1  2  3  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  2  0  0  0  0
 31 33  1  0  0  0  0
 24 23  1  0  0  0  0
 31 32  2  0  0  0  0
 23 13  1  0  0  0  0
 17 18  2  0  0  0  0
 13 11  1  0  0  0  0
 20 22  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
  4 39  1  6  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 13 51  1  1  0  0  0
 14 52  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 33 81  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C2[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-19(2)17-22(31)18-21(5)24-11-15-30(8)26-10-9-23(20(3)4)28(6,14-13-27(32)33)25(26)12-16-29(24,30)7/h10,19,21,23-25H,3,9,11-18H2,1-2,4-8H3,(H,32,33)/t21-,23+,24-,25-,28+,29-,30+/m1/s1

> <INCHI_KEY>
WILCWEDZNDPYTR-FKFSIEPDSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.64072454372986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <ALOGPS_LOGP>
6.95

> <JCHEM_LOGP>
7.147863040333331

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936670728638353

> <JCHEM_PKA_STRONGEST_BASIC>
-7.356808986133284

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.4582

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
seco-coccinic acid D

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 83  0  0  0  0  0  0  0  0999 V2000
   -1.1557    3.8853   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    3.6158   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.7208   -4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.2122   -3.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    1.1179   -3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.3875   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5259   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.5045   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2843    1.1335    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.8165    1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    0.4875    1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281    1.8172    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5057    2.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119   -0.0040    3.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3103    0.5425    4.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -1.0712    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.3156    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -3.1742    3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -2.4226    6.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -3.7973    6.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6028   -4.8616    6.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.7124    7.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -1.0578    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -0.7510   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.3182   -0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2758   -1.6379   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    1.7758   -2.2376 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5484    2.8975   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.4818   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.5399   -3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -0.6910   -3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -1.6296   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -0.6684   -5.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7477    3.1208   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7557    4.8877   -3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    5.6728   -4.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.2695   -4.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.5349   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    0.3641   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.3326   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.4663   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.2769    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.9532    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.0158    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703    1.6732    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220    2.3884    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    2.4830    0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.6456    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.3292    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.8221    3.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    1.4899    3.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.7452    5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -0.1615    4.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -1.4031    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.6248    5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.6490    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -2.1932    6.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -4.1081    5.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -5.8362    6.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -4.6056    7.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -4.9755    5.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.9896    7.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -4.6832    8.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -3.4022    8.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.5940    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -2.1374    1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.0509   -0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.6252   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560   -2.3762    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -1.4826    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -2.1266   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    2.5548   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.2409   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    3.7654   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    0.2619   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -0.3916   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    1.4049   -3.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.5959   -4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -1.5076   -5.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
  8  7  1  0
 13 14  1  0
 27  4  1  0
 11 12  1  6
 27 28  1  1
 30 29  1  0
  8 43  1  1
  4  2  1  0
 14 16  1  0
  8  9  1  0
 16 17  1  0
  7 25  1  0
 17 19  1  0
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 19 20  1  0
 10  9  1  0
 20 21  1  0
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 27  8  1  0
  2  1  2  3
  4  5  1  0
  2  3  1  0
  5  6  1  0
 30 31  1  0
  6  7  2  0
 31 33  1  0
 24 23  1  0
 31 32  2  0
 23 13  1  0
 17 18  2  0
 13 11  1  0
 20 22  1  0
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 30 80  1  0
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 29 78  1  0
  4 39  1  6
  5 40  1  0
  5 41  1  0
  6 42  1  0
 10 46  1  0
 10 47  1  0
  9 44  1  0
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 24 70  1  0
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 12 48  1  0
 12 49  1  0
 12 50  1  0
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 28 75  1  0
 28 76  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
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 21 62  1  0
 21 63  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 33 81  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.156   3.885  -2.822  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.028   3.616  -3.401  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.774   4.721  -4.109  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.666   2.212  -3.478  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.377   1.118  -3.828  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.964   0.388  -2.655  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.547   0.526  -1.381  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.579   1.504  -1.019  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.284   1.133   0.309  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.345   0.817   1.498  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.111   0.488   1.105  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.928   1.817   1.039  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.866  -0.506   2.051  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.412  -0.004   3.418  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.310   0.543   4.330  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.239  -1.071   4.170  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.465  -2.316   4.581  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.164  -3.174   3.752  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.068  -2.423   6.048  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.503  -3.797   6.438  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.603  -4.862   6.483  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.813  -3.712   7.801  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.993  -1.058   1.129  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.590  -0.751  -0.326  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.113  -0.318  -0.243  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.276  -1.638  -0.225  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.550   1.776  -2.238  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.548   2.898  -1.864  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.387   0.482  -2.555  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.276   0.540  -3.805  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.136  -0.691  -3.929  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.215  -1.630  -3.156  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.880  -0.668  -5.053  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.575   4.887  -2.821  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.748   3.121  -2.330  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.912   4.466  -5.165  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.756   4.888  -3.661  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.233   5.673  -4.072  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.324   2.269  -4.355  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.189   1.535  -4.436  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.108   0.364  -4.462  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.742  -0.333  -2.898  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.101   2.466  -0.806  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.949   0.277   0.163  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.943   1.953   0.621  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.785  -0.016   2.063  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.370   1.673   2.182  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.822   2.388   1.968  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.621   2.483   0.234  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.000   1.646   0.900  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.178  -1.329   2.278  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.109   0.822   3.228  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.917   1.490   3.956  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.698   0.745   5.335  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.477  -0.162   4.422  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.095  -1.403   3.571  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.678  -0.625   5.072  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.315  -1.649   6.231  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.947  -2.193   6.662  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.753  -4.108   5.700  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.186  -5.836   6.759  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.374  -4.606   7.218  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.090  -4.976   5.509  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.009  -2.990   7.776  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.394  -4.683   8.086  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.514  -3.402   8.584  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.963  -0.594   1.339  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.107  -2.137   1.277  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.223   0.051  -0.726  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.749  -1.625  -0.968  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.656  -2.376   0.488  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.778  -1.483   0.013  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.308  -2.127  -1.208  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.284   2.555  -1.129  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.111   3.241  -2.738  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.039   3.765  -1.432  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.037   0.262  -1.699  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.731  -0.392  -2.647  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.944   1.405  -3.765  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.660   0.596  -4.707  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.385  -1.508  -5.017  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4   27    2    5   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42                                                  
CONECT    7    8   25    6                                                  
CONECT    8    7   43    9   27                                             
CONECT    9    8   10   44   45                                             
CONECT   10   11    9   46   47                                             
CONECT   11   12   10   25   13                                             
CONECT   12   11   48   49   50                                             
CONECT   13   14   23   11   51                                             
CONECT   14   13   16   15   52                                             
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56   57                                             
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   58   59                                             
CONECT   20   19   21   22   60                                             
CONECT   21   20   61   62   63                                             
CONECT   22   20   64   65   66                                             
CONECT   23   24   13   67   68                                             
CONECT   24   25   23   69   70                                             
CONECT   25   24    7   11   26                                             
CONECT   26   25   71   72   73                                             
CONECT   27    4   28   29    8                                             
CONECT   28   27   74   75   76                                             
CONECT   29   30   27   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   81                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   33                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  166    0
END

RDKit          3D

81 83  0  0  0  0  0  0  0  0999 V2000
   -1.1557    3.8853   -2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    3.6158   -3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    4.7208   -4.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.2122   -3.4783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3765    1.1179   -3.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.3875   -2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5259   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.5045   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2843    1.1335    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8657   -0.5057    2.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4119   -0.0040    3.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2391   -1.0712    4.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -2.3156    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2756    0.5399   -3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2146   -1.6296   -3.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0946   -1.4031    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.6248    5.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -1.6490    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -2.1932    6.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methyl-4-oxoheptan-2-yl]-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-cyclopenta[a]naphthalen-6-yl]propanoic acid

Traditional Name

seco-coccinic acid D

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C2[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)17-22(31)18-21(5)24-11-15-30(8)26-10-9-23(20(3)4)28(6,14-13-27(32)33)25(26)12-16-29(24,30)7/h10,19,21,23-25H,3,9,11-18H2,1-2,4-8H3,(H,32,33)/t21-,23+,24-,25-,28+,29-,30+/m1/s1

InChI Key

WILCWEDZNDPYTR-FKFSIEPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Kadsura coccinea	JEOL database	Wang, N., et al, J. Nat. Prod. 71, 990 (2008)

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
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	6.95	ALOGPS
logP	7.15	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.94	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	9	ChemAxon
Refractivity	136.46 m³·mol⁻¹	ChemAxon
Polarizability	55.64 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

28285386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24896694

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, N., et al. (2008). Wang, N., et al, J. Nat. Prod. 71, 990 (2008). J. Nat. Prod..

Showing NP-Card for seco-coccinic acid A (NP0033823)

MOL for NP0033823 (seco-coccinic acid A)

3D MOL for NP0033823 (seco-coccinic acid A)

3D SDF for NP0033823 (seco-coccinic acid A)

3D-SDF for NP0033823 (seco-coccinic acid A)

PDB for NP0033823 (seco-coccinic acid A)

3D PDB for NP0033823 (seco-coccinic acid A)

SMILES for NP0033823 (seco-coccinic acid A)

INCHI for NP0033823 (seco-coccinic acid A)

Structure for NP0033823 (seco-coccinic acid A)

3D Structure for NP0033823 (seco-coccinic acid A)