NP-MRD: Showing NP-Card for Eburicoic acid (NP0005116)

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Record Information

Version

2.0

Created at

2020-12-09 02:27:34 UTC

Updated at

2021-07-15 16:51:05 UTC

NP-MRD ID

NP0005116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eburicoic acid

Provided By

NPAtlas

Description

Eburicoic acid, also known as eburicoate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Eburicoic acid is found in Bacillus, Daedalea trabea, Fomes officinalis, Gloephyllum abietinum, Gloephyllum sepiarium, Gloephyllum striatum, Gloephyllum trabeum, Laetiporus sulphureus , Lentinus dactyloides, Lenzites trabea, Lentinus lepideus , Phellinus gilvus TMC-1117 , Polyporus anthracophilus, Polyporus cretaceous, Polyporus sulphureus, Porodaedalea pini, Spongiporus appendiculatus, Spongiporus leucomallellus (Murril), Taiwanofungus camphoratus, Trametes lilacino-gilva and Poria cocos . Eburicoic acid was first documented in 1950 (PMID: 14780188). Based on a literature review a small amount of articles have been published on Eburicoic acid (PMID: 30400247) (PMID: 30149516) (PMID: 30092384) (PMID: 29099085).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

 84 87  0  0  0  0            999 V2000
   -5.9363   -0.2378    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.2699   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4058   -1.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5023   -1.6446   -1.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2472   -1.7819   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -3.2688   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -3.9638   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.8917    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.0286   -0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3695    0.4441   -0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1338    1.0929   -0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0891    0.1491   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1091    0.3155   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.2097    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.7867   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.1317   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1659   -2.1746   -1.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2168   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6382   -1.4960    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.5899    0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9348   -1.4860    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.9032   -1.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6801   -0.5618   -1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1462    0.3393   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157   -0.3953    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.3505    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3051    2.5994   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.8199    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8713    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.2691    1.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701    1.3561    1.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4281    1.6045   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4010    2.5963   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.1664    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    0.3185    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -1.2077    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    0.3332   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.6818   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.0673   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -2.4376   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.4989    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -4.0553    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.3953   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.7556   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.8774   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.1231   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.1059    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.4129   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.0171   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.1723   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.8650    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.6009   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.9015   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -3.2224   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.6756    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.4424    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -2.4125    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.9835    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.1532    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -2.2268    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.2531   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.9478   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.5293   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1924   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.9210   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.0881    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.6283   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    3.5209    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    2.5413   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.2505    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    2.8814    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.9421    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.3808   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.2012    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4869    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.2612    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.5334    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    1.5554   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    2.3072   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.5713   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.7023   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476    1.4883    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    3.1645    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.2747    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18  9  1  0  0  0  0
 29 20  1  0  0  0  0
 18 12  1  0  0  0  0
 31 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
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 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.9363   -0.2378    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.2699   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4058   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.6446   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.7819   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -3.2688   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -3.9638   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.8917    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.0286   -0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3695    0.4441   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    1.0929   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.1491   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1091    0.3155   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0332   -0.7867   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.1317   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.1746   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6382   -1.4960    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.5899    0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9348   -1.4860    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6801   -0.5618   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.3393   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157   -0.3953    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3051    2.5994   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.8199    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8713    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.2691    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.3561    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4010    2.5963   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.1664    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6132   -1.4424    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -2.4125    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.9835    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.1532    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -2.2268    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.2531   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.9478   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.5293   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1924   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.9210   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.0881    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.6283   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    3.5209    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    2.5413   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.2505    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    2.8814    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.9421    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.3808   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.2012    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4869    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.2612    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.5334    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    1.5554   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    2.3072   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.5713   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.7023   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476    1.4883    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    3.1645    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.2747    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END


  Mrv1652307012118003D          

 84 87  0  0  0  0            999 V2000
   -5.9363   -0.2378    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.2699   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4058   -1.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5023   -1.6446   -1.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2472   -1.7819   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -3.2688   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -3.9638   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.8917    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.0286   -0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3695    0.4441   -0.8760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1338    1.0929   -0.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0891    0.1491   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1091    0.3155   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.2097    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.7867   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.1317   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1659   -2.1746   -1.0349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2168   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6382   -1.4960    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.5899    0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9348   -1.4860    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.9032   -1.1899 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6801   -0.5618   -1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1462    0.3393   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157   -0.3953    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.3505    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3051    2.5994   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.8199    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8713    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.2691    1.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4701    1.3561    1.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4281    1.6045   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4010    2.5963   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.1664    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    0.3185    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -1.2077    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    0.3332   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.6818   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.0673   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -2.4376   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.4989    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -4.0553    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.3953   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.7556   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.8774   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.1231   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.1059    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.4129   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.0171   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.1723   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.8650    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.6009   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.9015   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -3.2224   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.6756    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.4424    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -2.4125    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.9835    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.1532    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -2.2268    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.2531   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.9478   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.5293   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1924   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.9210   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.0881    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.6283   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    3.5209    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    2.5413   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.2505    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    2.8814    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.9421    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.3808   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.2012    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4869    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.2612    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.5334    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    1.5554   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    2.3072   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.5713   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.7023   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476    1.4883    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    3.1645    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.2747    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18  9  1  0  0  0  0
 29 20  1  0  0  0  0
 18 12  1  0  0  0  0
 31 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  8 42  1  0  0  0  0
  9 43  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  6  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1

> <INCHI_KEY>
UGMQOYZVOPASJF-OXUZYLMNSA-N

> <FORMULA>
C31H50O3

> <MOLECULAR_WEIGHT>
470.738

> <EXACT_MASS>
470.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.28528546482693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
6.987350704666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.874192108310986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069745472622344

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
139.7121

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -5.9363   -0.2378    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.2699   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4058   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.6446   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.7819   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -3.2688   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -3.9638   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.8917    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.0286   -0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3695    0.4441   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    1.0929   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.1491   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1091    0.3155   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.2097    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.7867   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.1317   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.1746   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2168   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6382   -1.4960    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.5899    0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9348   -1.4860    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.9032   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -0.5618   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.3393   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157   -0.3953    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.3505    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3051    2.5994   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.8199    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8713    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.2691    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.3561    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.6045   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4010    2.5963   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.1664    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    0.3185    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -1.2077    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    0.3332   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.6818   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.0673   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -2.4376   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.4989    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -4.0553    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.3953   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.7556   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.8774   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.1231   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.1059    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.4129   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.0171   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.1723   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.8650    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.6009   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.9015   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -3.2224   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.6756    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.4424    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -2.4125    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.9835    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.1532    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -2.2268    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.2531   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.9478   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.5293   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1924   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.9210   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.0881    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.6283   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    3.5209    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    2.5413   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.2505    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    2.8814    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.9421    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.3808   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.2012    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4869    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.2612    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.5334    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    1.5554   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    2.3072   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.5713   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.7023   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476    1.4883    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    3.1645    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.2747    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.936  -0.238   1.076  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.852   0.270  -0.127  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.214  -0.406  -1.296  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.502  -1.645  -1.089  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.247  -1.782  -0.308  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.953  -3.269  -0.327  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.461  -3.964  -1.225  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.153  -3.892   0.598  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.070  -1.029  -0.873  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.369   0.444  -0.876  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.134   1.093  -0.183  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.089   0.149  -0.622  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.109   0.316  -2.110  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.173   0.210   0.127  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.033  -0.787  -0.070  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.550  -2.132  -0.465  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.166  -2.175  -1.035  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.742  -1.217  -0.293  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.638  -1.496   1.159  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.530  -0.590   0.104  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.935  -1.486   1.228  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.242  -0.903  -1.190  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.680  -0.562  -1.149  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.146   0.339  -0.064  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.716  -0.395   0.978  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.135   1.351   0.392  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305   2.599  -0.492  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.484   1.820   1.789  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.726   0.871   0.351  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.902   1.269   1.542  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.470   1.356   1.055  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.428   1.605  -0.417  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.401   2.596  -0.946  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.059   2.166   0.829  0.00  0.00           C+0
HETATM   35  H   UNK     0      -6.412   0.319   1.867  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.571  -1.208   1.343  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.713   0.333  -1.966  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.133  -0.682  -1.940  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.263  -2.067  -2.125  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.221  -2.438  -0.700  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.410  -1.499   0.735  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.525  -4.055   1.545  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.034  -1.395  -1.962  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.182   0.756  -0.200  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.451   0.877  -1.895  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.004   2.123  -0.591  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.252   1.106   0.902  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.067   1.413  -2.372  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.151  -0.017  -2.335  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.623  -0.172  -2.742  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.601  -2.865   0.394  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.240  -2.601  -1.225  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.256  -1.902  -2.112  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.166  -3.222  -1.033  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.025  -0.676   1.638  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.613  -1.442   1.688  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.056  -2.413   1.428  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.294  -0.984   2.133  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.095  -2.153   1.583  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.679  -2.227   0.810  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.745  -0.253  -1.970  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.099  -1.948  -1.538  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.256  -1.529  -1.046  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.982  -0.192  -2.170  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.020   0.921  -0.492  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.499  -0.088   1.867  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.417   2.628  -1.186  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.277   3.521   0.082  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.198   2.541  -1.115  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.022   1.250   2.590  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.110   2.881   1.901  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.601   1.942   1.907  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.243   1.381  -0.540  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.196   2.201   2.019  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.899   0.487   2.348  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.452   2.261   0.373  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.730   1.533   1.820  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.213   1.555  -1.209  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.137   2.307  -1.966  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.950   3.571  -1.014  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.555   2.702  -0.244  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.848   1.488   1.181  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.531   3.164   0.618  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.291   2.275   1.624  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6    9   41                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   42                                                       
CONECT    9    5   10   18   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19    9   12                                             
CONECT   19   18   55   56   57                                             
CONECT   20   15   21   22   29                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   26   65                                             
CONECT   25   24   66                                                       
CONECT   26   24   27   28   29                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   70   71   72                                             
CONECT   29   26   30   20   73                                             
CONECT   30   29   31   74   75                                             
CONECT   31   30   14   76   77                                             
CONECT   32    2   33   34   78                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   82   83   84                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
   -5.9363   -0.2378    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.2699   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -0.4058   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5023   -1.6446   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.7819   -0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9533   -3.2688   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -3.9638   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528   -3.8917    0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697   -1.0286   -0.8726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3695    0.4441   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    1.0929   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891    0.1491   -0.6219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1091    0.3155   -2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    0.2097    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332   -0.7867   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -2.1317   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -2.1746   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.2168   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6382   -1.4960    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.5899    0.1037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9348   -1.4860    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -0.9032   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801   -0.5618   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.3393   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7157   -0.3953    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    1.3505    0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3051    2.5994   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.8199    1.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.8713    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9015    1.2691    1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    1.3561    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    1.6045   -0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4010    2.5963   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0593    2.1664    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4125    0.3185    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -1.2077    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    0.3332   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.6818   -1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.0673   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213   -2.4376   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099   -1.4989    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -4.0553    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.3953   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.7556   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.8774   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.1231   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.1059    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.4129   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.0171   -2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -0.1723   -2.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.8650    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.6009   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.9015   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -3.2224   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248   -0.6756    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.4424    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -2.4125    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.9835    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -2.1532    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792   -2.2268    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.2531   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.9478   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.5293   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.1924   -2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.9210   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4993   -0.0881    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.6283   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    3.5209    0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    2.5413   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    1.2505    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    2.8814    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008    1.9421    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.3808   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    2.2012    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.4869    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    2.2612    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.5334    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    1.5554   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1373    2.3072   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.5713   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.7023   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476    1.4883    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5314    3.1645    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    2.2747    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 15 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 18  9  1  0
 29 20  1  0
 18 12  1  0
 31 14  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  6
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Eburicoate	Generator
(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₅₀O₃

Average Mass

470.7380 Da

Monoisotopic Mass

470.37600 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1

InChI Key

UGMQOYZVOPASJF-OXUZYLMNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bacillus	NPAtlas	14780188
Daedalea trabea	Fungi	KNApSAcK
Fomes officinalis	Fungi	KNApSAcK
Gloephyllum abietinum	-	KNApSAcK
Gloephyllum sepiarium	-	KNApSAcK
Gloephyllum striatum	-	KNApSAcK
Gloephyllum trabeum	-	KNApSAcK
Laetiporus sulphureus	Fungi	KNApSAcK
Lentinus dactyloides	Fungi	KNApSAcK
Lenzites trabea	Fungi	KNApSAcK
Neolentinus lepideus	Fungi	KNApSAcK
Phellinus gilvus TMC-1117	Fungi	KNApSAcK
Polyporus anthracophilus	Fungi	KNApSAcK
Polyporus cretaceous	Fungi	KNApSAcK
Polyporus sulphureus	Fungi	KNApSAcK
Porodaedalea pini	LOTUS Database	35616633
Spongiporus appendiculatus	-	KNApSAcK
Spongiporus leucomallellus (Murril)	-	KNApSAcK
Taiwanofungus camphoratus	LOTUS Database	35616633
Trametes lilacino-gilva	Fungi	KNApSAcK
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.81	ALOGPS
logP	6.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.29 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA012493

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023799

Chemspider ID

66119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

GASCOIGNE RM, HOLKER JS, RALPH BJ, ROBERTSON A: Occurrence of eburicoic acid. Nature. 1950 Oct 14;166(4224):652. doi: 10.1038/166652a0. [PubMed:14780188 ]
Huang HT, Wang SL, Nguyen VB, Kuo YH: Isolation and Identification of Potent Antidiabetic Compounds from Antrodia cinnamomea-An Edible Taiwanese Mushroom. Molecules. 2018 Nov 2;23(11). pii: molecules23112864. doi: 10.3390/molecules23112864. [PubMed:30400247 ]
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Showing NP-Card for Eburicoic acid (NP0005116)

MOL for NP0005116 (Eburicoic acid)

3D MOL for NP0005116 (Eburicoic acid)

3D SDF for NP0005116 (Eburicoic acid)

3D-SDF for NP0005116 (Eburicoic acid)

PDB for NP0005116 (Eburicoic acid)

3D PDB for NP0005116 (Eburicoic acid)

SMILES for NP0005116 (Eburicoic acid)

INCHI for NP0005116 (Eburicoic acid)

Structure for NP0005116 (Eburicoic acid)

3D Structure for NP0005116 (Eburicoic acid)