NP-MRD: Showing NP-Card for lippiolidolic acid (NP0035695)

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Record Information

Version

2.0

Created at

2021-06-20 19:04:08 UTC

Updated at

2021-06-30 00:06:51 UTC

NP-MRD ID

NP0035695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lippiolidolic acid

Provided By

JEOL Database JEOL Logo

Description

Lippiolidolic acid, also known as lippiolidolate, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. lippiolidolic acid is found in Lippia mexicana. lippiolidolic acid was first documented in 2010 (PMID: 20942442). Based on a literature review very few articles have been published on Lippiolidolic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121043D          

 80 83  0  0  0  0            999 V2000
   -4.3945   -1.6638    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.9395    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -3.0259    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1534    2.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241    0.3645    2.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658    1.1507    1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9002    0.9446    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.6315   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.6087   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -0.8689   -1.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6043   -0.1987   -2.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6588    1.3141   -1.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029    2.0401   -2.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.7310   -4.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8475    0.4251   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.2594   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.0760   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7409   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8498   -4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    4.5777   -4.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.1538   -2.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8231    3.5738   -2.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623    4.2521   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    3.8854   -0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4882    3.1683   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4862    1.6216   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7205    1.0773    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.5270    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3611   -1.4033   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.0532    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065   -3.4881    0.8564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0471   -4.9851    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -5.7979    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3868    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.8714    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2292    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.8177    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.4924    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.6117    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.3842    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5708    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.7353    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.2135    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.8404    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2253   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.5570   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.6924   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.9544    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5255   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.9403   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6938   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.3910   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7280   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7014   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7176   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0644   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.1771   -3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0052   -6.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.6672   -6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.2742   -5.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    5.2447   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.7619   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    4.1006   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    3.8859   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    5.3352   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.6236   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.9670   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    3.4075    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    3.6197   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0093    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.4619    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.3801    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.2419    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4260   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5054    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.6648    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.3421   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.0570    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -3.1803    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -6.3610    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
 28 30  1  1  0  0  0
 28  4  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 14  1  0  0  0  0
 31 32  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  7 26  1  0  0  0  0
 28 29  1  0  0  0  0
 12 11  1  0  0  0  0
  7  8  1  6  0  0  0
 11 10  1  0  0  0  0
 12 53  1  6  0  0  0
 12 26  1  0  0  0  0
 22 23  1  6  0  0  0
 31 30  1  0  0  0  0
  2  1  2  3  0  0  0
  2  4  1  0  0  0  0
  9 48  1  1  0  0  0
 28  9  1  0  0  0  0
  4 40  1  1  0  0  0
  4  5  1  0  0  0  0
 26 27  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 26 25  1  0  0  0  0
 13 54  1  1  0  0  0
 25 24  1  0  0  0  0
 15 16  2  3  0  0  0
 24 22  1  0  0  0  0
 15 17  1  0  0  0  0
 13 22  1  0  0  0  0
 32 34  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  2  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 25 68  1  0  0  0  0
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 24 66  1  0  0  0  0
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 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 14 55  1  6  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 29 73  1  0  0  0  0
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 29 75  1  0  0  0  0
  8 45  1  0  0  0  0
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 23 63  1  0  0  0  0
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  1 35  1  0  0  0  0
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 17 60  1  0  0  0  0
 34 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.3945   -1.6638    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.9395    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -3.0259    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1534    2.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241    0.3645    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    1.1507    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.9446    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.6315   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.6087   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -0.8689   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.1987   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    1.3141   -1.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029    2.0401   -2.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.7310   -4.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8475    0.4251   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.2594   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.0760   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7409   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8498   -4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    4.5777   -4.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.1538   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.5738   -2.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623    4.2521   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    3.8854   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    3.1683   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.6216   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9767   -1.5270    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3611   -1.4033   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2065   -3.4881    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -4.9851    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -5.7979    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3868    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.8714    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2292    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.8177    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.4924    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0807   -1.3842    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1797    0.7353    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.2135    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4755   -0.2742   -5.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    5.2447   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.7619   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    4.1006   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    3.8859   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    5.3352   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.6236   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.9670   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    3.4075    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    3.6197   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0093    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.4619    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.3801    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.2419    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4260   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5054    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.6648    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.3421   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.0570    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -3.1803    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -6.3610    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  9  7  1  0
 28 30  1  1
 28  4  1  0
 13 14  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 14  1  0
 31 32  1  0
 19 20  2  0
  9 10  1  0
  2  3  1  0
  7 26  1  0
 28 29  1  0
 12 11  1  0
  7  8  1  6
 11 10  1  0
 12 53  1  6
 12 26  1  0
 22 23  1  6
 31 30  1  0
  2  1  2  3
  2  4  1  0
  9 48  1  1
 28  9  1  0
  4 40  1  1
  4  5  1  0
 26 27  1  1
 12 13  1  0
 14 15  1  0
 26 25  1  0
 13 54  1  1
 25 24  1  0
 15 16  2  3
 24 22  1  0
 15 17  1  0
 13 22  1  0
 32 34  1  0
  5  6  1  0
 32 33  2  0
 31 78  1  0
 31 79  1  0
 30 76  1  0
 30 77  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 25 68  1  0
 25 69  1  0
 24 66  1  0
 24 67  1  0
 21 61  1  0
 21 62  1  0
 14 55  1  6
  3 37  1  0
  3 38  1  0
  3 39  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 35  1  0
  1 36  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 34 80  1  0
M  END


  Mrv1652306202121043D          

 80 83  0  0  0  0            999 V2000
   -4.3945   -1.6638    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.9395    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -3.0259    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1534    2.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241    0.3645    2.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658    1.1507    1.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9002    0.9446    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.6315   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.6087   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -0.8689   -1.6195 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6043   -0.1987   -2.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6588    1.3141   -1.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029    2.0401   -2.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.7310   -4.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8475    0.4251   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.2594   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.0760   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7409   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8498   -4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    4.5777   -4.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.1538   -2.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8231    3.5738   -2.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623    4.2521   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    3.8854   -0.8092 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4882    3.1683   -0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4862    1.6216   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7205    1.0773    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.5270    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3611   -1.4033   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.0532    0.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2065   -3.4881    0.8564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0471   -4.9851    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -5.7979    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3868    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.8714    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2292    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.8177    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.4924    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.6117    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.3842    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5708    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.7353    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.2135    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.8404    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2253   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.5570   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.6924   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.9544    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5255   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.9403   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6938   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.3910   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7280   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7014   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7176   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0644   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.1771   -3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0052   -6.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.6672   -6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.2742   -5.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    5.2447   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.7619   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    4.1006   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    3.8859   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    5.3352   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.6236   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.9670   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    3.4075    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    3.6197   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0093    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.4619    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.3801    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.2419    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4260   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5054    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.6648    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.3421   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.0570    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -3.1803    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -6.3610    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
 28 30  1  1  0  0  0
 28  4  1  0  0  0  0
 13 14  1  0  0  0  0
 22 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 14  1  0  0  0  0
 31 32  1  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  7 26  1  0  0  0  0
 28 29  1  0  0  0  0
 12 11  1  0  0  0  0
  7  8  1  6  0  0  0
 11 10  1  0  0  0  0
 12 53  1  6  0  0  0
 12 26  1  0  0  0  0
 22 23  1  6  0  0  0
 31 30  1  0  0  0  0
  2  1  2  3  0  0  0
  2  4  1  0  0  0  0
  9 48  1  1  0  0  0
 28  9  1  0  0  0  0
  4 40  1  1  0  0  0
  4  5  1  0  0  0  0
 26 27  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 26 25  1  0  0  0  0
 13 54  1  1  0  0  0
 25 24  1  0  0  0  0
 15 16  2  3  0  0  0
 24 22  1  0  0  0  0
 15 17  1  0  0  0  0
 13 22  1  0  0  0  0
 32 34  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  2  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 14 55  1  6  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035695

> <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])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-18(2)20-11-14-30(8)22(28(20,6)13-12-23(31)32)10-9-21-25-26(19(3)4)34-24(33)17-27(25,5)15-16-29(21,30)7/h20-22,25-26H,1,3,9-17H2,2,4-8H3,(H,31,32)/t20-,21+,22+,25-,26-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
GLULXLZRZYHBBI-IYUQAJJVSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.19003723804862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,3R,7S,10R,11R,14S,15S,16R)-7,10,11,15-tetramethyl-5-oxo-3,14-bis(prop-1-en-2-yl)-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-15-yl]propanoic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.431864913666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9000389645122215

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059603358074825

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
134.23010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,3R,7S,10R,11R,14S,15S,16R)-7,10,11,15-tetramethyl-5-oxo-3,14-bis(prop-1-en-2-yl)-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-15-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.3945   -1.6638    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.9395    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -3.0259    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1534    2.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241    0.3645    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    1.1507    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.9446    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.6315   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.6087   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -0.8689   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.1987   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    1.3141   -1.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029    2.0401   -2.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.7310   -4.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8475    0.4251   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.2594   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.0760   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7409   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8498   -4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    4.5777   -4.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.1538   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.5738   -2.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623    4.2521   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    3.8854   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    3.1683   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.6216   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7205    1.0773    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.5270    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3611   -1.4033   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.0532    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -3.4881    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -4.9851    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -5.7979    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3868    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.8714    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2292    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.8177    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.4924    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.6117    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.3842    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5708    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.7353    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.2135    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.8404    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2253   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.5570   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.6924   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.9544    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5255   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.9403   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6938   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.3910   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7280   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7014   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7176   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0644   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.1771   -3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0052   -6.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.6672   -6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.2742   -5.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    5.2447   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.7619   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    4.1006   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    3.8859   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    5.3352   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.6236   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.9670   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    3.4075    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    3.6197   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0093    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.4619    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.3801    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.2419    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4260   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5054    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.6648    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.3421   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.0570    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -3.1803    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -6.3610    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  9  7  1  0
 28 30  1  1
 28  4  1  0
 13 14  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 14  1  0
 31 32  1  0
 19 20  2  0
  9 10  1  0
  2  3  1  0
  7 26  1  0
 28 29  1  0
 12 11  1  0
  7  8  1  6
 11 10  1  0
 12 53  1  6
 12 26  1  0
 22 23  1  6
 31 30  1  0
  2  1  2  3
  2  4  1  0
  9 48  1  1
 28  9  1  0
  4 40  1  1
  4  5  1  0
 26 27  1  1
 12 13  1  0
 14 15  1  0
 26 25  1  0
 13 54  1  1
 25 24  1  0
 15 16  2  3
 24 22  1  0
 15 17  1  0
 13 22  1  0
 32 34  1  0
  5  6  1  0
 32 33  2  0
 31 78  1  0
 31 79  1  0
 30 76  1  0
 30 77  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 25 68  1  0
 25 69  1  0
 24 66  1  0
 24 67  1  0
 21 61  1  0
 21 62  1  0
 14 55  1  6
  3 37  1  0
  3 38  1  0
  3 39  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 35  1  0
  1 36  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 34 80  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      -4.394  -1.664   2.979  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079  -1.940   2.937  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.515  -3.026   3.818  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.064  -1.153   2.096  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.224   0.365   2.323  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.066   1.151   1.709  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.900   0.945   0.178  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.118   1.632  -0.508  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.863  -0.609  -0.116  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.656  -0.869  -1.619  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.604  -0.199  -2.172  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.659   1.314  -1.905  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.903   2.040  -2.537  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.147   1.731  -4.042  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.848   0.425  -4.408  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.698  -0.259  -3.622  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.547  -0.076  -5.800  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.900   2.741  -4.766  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.447   3.850  -4.239  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.174   4.578  -4.910  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.158   4.154  -2.800  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.823   3.574  -2.316  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.662   4.252  -3.087  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.675   3.885  -0.809  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.488   3.168  -0.159  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.486   1.622  -0.364  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.720   1.077   0.431  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.977  -1.527   0.561  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.361  -1.403  -0.127  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.602  -3.053   0.395  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.207  -3.488   0.856  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.047  -4.985   0.793  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.818  -5.798   0.314  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.119  -5.387   1.337  0.00  0.00           O+0
HETATM   35  H   UNK     0      -4.840  -0.871   2.387  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.074  -2.229   3.611  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.055  -3.818   3.221  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.285  -3.492   4.442  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.756  -2.612   4.490  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.081  -1.384   2.529  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.235   0.571   3.402  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.180   0.735   1.940  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.208   2.213   1.938  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.162   0.840   2.241  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.073   1.225  -0.190  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.100   1.557  -1.597  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.183   2.692  -0.251  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.054  -0.954   0.369  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.520  -0.526  -2.197  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.563  -1.940  -1.821  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.488  -0.694  -1.756  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.608  -0.391  -3.249  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.209   1.728  -2.430  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.791   1.701  -1.996  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.159   1.718  -4.523  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.978   0.064  -2.626  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.167  -1.177  -3.967  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.079  -1.005  -6.030  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.841   0.667  -6.548  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.476  -0.274  -5.907  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.152   5.245  -2.682  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.997   3.762  -2.212  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.728   4.101  -4.168  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.320   3.886  -2.776  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.669   5.335  -2.916  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.596   3.624  -0.276  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.554   4.967  -0.662  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.489   3.408   0.911  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.419   3.620  -0.565  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.814  -0.009   0.402  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.671   1.462   0.053  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.688   1.380   1.482  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.014  -2.242   0.146  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.281  -1.426  -1.217  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.908  -0.505   0.155  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.350  -3.665   0.916  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.715  -3.342  -0.659  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.566  -3.057   0.212  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.026  -3.180   1.890  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.107  -6.361   1.228  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    3    1    4                                                  
CONECT    3    2   37   38   39                                             
CONECT    4   28    2   40    5                                             
CONECT    5    4    6   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    6    9   26    8                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   10   48   28                                             
CONECT   10    9   11   49   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   11   53   26   13                                             
CONECT   13   14   12   54   22                                             
CONECT   14   13   18   15   55                                             
CONECT   15   14   16   17                                                  
CONECT   16   15   56   57                                                  
CONECT   17   15   58   59   60                                             
CONECT   18   19   14                                                       
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   61   62                                             
CONECT   22   21   23   24   13                                             
CONECT   23   22   63   64   65                                             
CONECT   24   25   22   66   67                                             
CONECT   25   26   24   68   69                                             
CONECT   26    7   12   27   25                                             
CONECT   27   26   70   71   72                                             
CONECT   28   30    4   29    9                                             
CONECT   29   28   73   74   75                                             
CONECT   30   28   31   76   77                                             
CONECT   31   32   30   78   79                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   80                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -4.3945   -1.6638    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -1.9395    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -3.0259    3.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -1.1534    2.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2241    0.3645    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    1.1507    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    0.9446    0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1177    1.6315   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.6087   -0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -0.8689   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.1987   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588    1.3141   -1.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9029    2.0401   -2.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1468    1.7310   -4.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8475    0.4251   -4.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.2594   -3.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469   -0.0760   -5.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7409   -4.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8498   -4.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    4.5777   -4.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584    4.1538   -2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.5738   -2.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6623    4.2521   -3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    3.8854   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882    3.1683   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.6216   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7205    1.0773    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -1.5270    0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3611   -1.4033   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -3.0532    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -3.4881    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -4.9851    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -5.7979    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -5.3868    1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -0.8714    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -2.2292    3.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.8177    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -3.4924    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -2.6117    4.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -1.3842    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    0.5708    3.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797    0.7353    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    2.2135    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    0.8404    2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    1.2253   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.5570   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    2.6924   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.9544    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5255   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -1.9403   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.6938   -1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075   -0.3910   -3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.7280   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7014   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7176   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.0644   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.1771   -3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0052   -6.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413    0.6672   -6.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.2742   -5.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    5.2447   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    3.7619   -2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    4.1006   -4.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198    3.8859   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    5.3352   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    3.6236   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    4.9670   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    3.4075    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    3.6197   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0093    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.4619    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.3801    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -2.2419    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.4260   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5054    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -3.6648    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.3421   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -3.0570    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -3.1803    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069   -6.3610    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  9  7  1  0
 28 30  1  1
 28  4  1  0
 13 14  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 14  1  0
 31 32  1  0
 19 20  2  0
  9 10  1  0
  2  3  1  0
  7 26  1  0
 28 29  1  0
 12 11  1  0
  7  8  1  6
 11 10  1  0
 12 53  1  6
 12 26  1  0
 22 23  1  6
 31 30  1  0
  2  1  2  3
  2  4  1  0
  9 48  1  1
 28  9  1  0
  4 40  1  1
  4  5  1  0
 26 27  1  1
 12 13  1  0
 14 15  1  0
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 15 16  2  3
 24 22  1  0
 15 17  1  0
 13 22  1  0
 32 34  1  0
  5  6  1  0
 32 33  2  0
 31 78  1  0
 31 79  1  0
 30 76  1  0
 30 77  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 25 68  1  0
 25 69  1  0
 24 66  1  0
 24 67  1  0
 21 61  1  0
 21 62  1  0
 14 55  1  6
  3 37  1  0
  3 38  1  0
  3 39  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 35  1  0
  1 36  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 34 80  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Lippiolidolate	Generator

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

3-[(1R,2R,3R,7S,10R,11R,14S,15S,16R)-7,10,11,15-tetramethyl-5-oxo-3,14-bis(prop-1-en-2-yl)-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-15-yl]propanoic acid

Traditional Name

3-[(1R,2R,3R,7S,10R,11R,14S,15S,16R)-7,10,11,15-tetramethyl-5-oxo-3,14-bis(prop-1-en-2-yl)-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan-15-yl]propanoic acid

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])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O4/c1-18(2)20-11-14-30(8)22(28(20,6)13-12-23(31)32)10-9-21-25-26(19(3)4)34-24(33)17-27(25,5)15-16-29(21,30)7/h20-22,25-26H,1,3,9-17H2,2,4-8H3,(H,31,32)/t20-,21+,22+,25-,26-,27-,28-,29+,30+/m0/s1

InChI Key

GLULXLZRZYHBBI-IYUQAJJVSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lippia mexicana	JEOL database	Maldonado, E., et al, J. Nat. Prod. 73, 1969 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

Steroid acids

Alternative Parents

Substituents

Steroid acid
Terpene lactone
Sesquiterpenoid
Naphthopyran
Naphthalene
Carbocyclic fatty acid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpene lactone (CHEBI:70623 )

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	5.8	ALOGPS
logP	6.43	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.9	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.23 m³·mol⁻¹	ChemAxon
Polarizability	55.19 Å³	ChemAxon
Number of Rings	4	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

35518457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maldonado E, Diaz-Arumir H, Toscano RA, Martinez M: Lupane triterpenes with a delta-lactone at ring E, from Lippia mexicana. J Nat Prod. 2010 Nov 29;73(11):1969-72. doi: 10.1021/np100571v. Epub 2010 Oct 13. [PubMed:20942442 ]
Maldonado, E., et al. (2010). Maldonado, E., et al, J. Nat. Prod. 73, 1969 (2010). J. Nat. Prod..

Showing NP-Card for lippiolidolic acid (NP0035695)

MOL for NP0035695 (lippiolidolic acid)

3D MOL for NP0035695 (lippiolidolic acid)

3D SDF for NP0035695 (lippiolidolic acid)

3D-SDF for NP0035695 (lippiolidolic acid)

PDB for NP0035695 (lippiolidolic acid)

3D PDB for NP0035695 (lippiolidolic acid)

SMILES for NP0035695 (lippiolidolic acid)

INCHI for NP0035695 (lippiolidolic acid)

Structure for NP0035695 (lippiolidolic acid)

3D Structure for NP0035695 (lippiolidolic acid)