NP-MRD: Showing NP-Card for Piptolinic acid A (NP0016870)

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Record Information

Version

2.0

Created at

2021-01-06 01:44:26 UTC

Updated at

2021-07-15 17:23:54 UTC

NP-MRD ID

NP0016870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piptolinic acid A

Provided By

NPAtlas

Description

Piptolinic acid A is found in Fomitopsis and Fomitopsis betulina. Piptolinic acid A was first documented in 2017 (PMID: 28800422). Based on a literature review very few articles have been published on (2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107233D          

107110  0  0  0  0            999 V2000
   -9.6252   -2.1113    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889   -1.1056    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.2540    1.1936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3688   -1.0466    0.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9559   -1.1853    0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7868   -2.5366    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.6184   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129    0.8692   -0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1589    1.6380   -0.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2360    0.5116   -1.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6987    0.0574   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.8209   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.6173   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.9673   -1.9398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0450    1.1188   -0.9740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4591    1.4807   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8129    2.9278   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.8428   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.8802    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4885    0.6170    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.2704    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    2.1336    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    1.0062    0.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0658   -0.0792   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3175   -1.2914    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.3840   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.3967   -0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3125   -0.8701    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -1.0098    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424   -1.1593    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4301   -1.6125    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.3008    0.8964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0552    0.3630    1.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2644    0.9437    0.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8296    2.3644    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.2033   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.9480    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.5361   -0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956   -2.0938   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4861   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.4485   -0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4629    0.3302    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972    0.1875    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1116    1.3069    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5920    0.1789   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275    0.3182   -1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6993    0.0236    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3136   -3.0418    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6178   -2.0141    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2886   -0.3901    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2959   -2.1466    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    0.0021   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.7392   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -0.5026    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.6012    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267   -3.1105    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -3.1733    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.0712   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    1.2316    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    0.9731   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    2.3002   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    2.2904    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.5230   -3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.9974   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.4701   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.0767   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.0453   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8344   -2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    0.0777   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.9930   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    3.5789   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    3.2814    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.1834   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.7096   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.4675   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.6727    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7522    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    1.9275    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -1.4912   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -1.1639    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891   -2.1703    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -0.3530   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350   -1.1340   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001    0.5503   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577   -1.2115    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3860   -2.7050    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0354   -1.1258    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.0617    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.6733    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.2223    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.2431    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    2.6240    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.3498    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    3.1284    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -1.4057    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.3848    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -3.8723   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -3.8004   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.8899   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.8200    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.1305    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.4055    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438    0.4465   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4824    0.9767    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.6491    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.1878    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5770    0.4974    0.2577 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41  7  1  0  0  0  0
 41 10  1  0  0  0  0
 36 12  1  0  0  0  0
 34 15  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  1  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  6  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 69  1  6  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  1  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 25 79  1  0  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 37 95  1  0  0  0  0
 38 96  1  1  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  6  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 47107  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -9.6252   -2.1113    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889   -1.1056    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.2540    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -1.0466    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -1.1853    0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7868   -2.5366    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.6184   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129    0.8692   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6380   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    0.5116   -1.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6987    0.0574   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.8209   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.6173   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.9673   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.1188   -0.9740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4591    1.4807   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8129    2.9278   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.8428   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.8802    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4885    0.6170    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.2704    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    2.1336    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    1.0062    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -0.0792   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3175   -1.2914    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.3840   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.3967   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.8701    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -1.0098    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424   -1.1593    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4301   -1.6125    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.3008    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.3630    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107233D          

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   -1.2194   -3.8899   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.8200    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1385   -0.4055    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4824    0.9767    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.6491    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.1878    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5770    0.4974    0.2577 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
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 36 12  1  0  0  0  0
 34 15  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
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 44105  1  0  0  0  0
 44106  1  0  0  0  0
 47107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])[C@]([H])(OC([H])([H])[H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O8/c1-23(25(3)34(42)43)12-13-24(2)26-16-19-38(8)27-14-15-29-35(4,5)30(47-33(41)22-36(6,44)21-32(40)46-11)17-18-37(29,7)28(27)20-31(45-10)39(26,38)9/h14,20,24-26,29-31,44H,1,12-13,15-19,21-22H2,2-11H3,(H,42,43)/t24-,25+,26-,29+,30-,31+,36+,37-,38+,39+/m1/s1

> <INCHI_KEY>
HDEYPWNVBOCOQU-JJTVPUFZSA-N

> <FORMULA>
C39H60O8

> <MOLECULAR_WEIGHT>
656.901

> <EXACT_MASS>
656.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.32496346502371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
6.2557758843333335

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.52045112275611

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.517311479636446

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0085546789253366

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
182.35600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -9.6252   -2.1113    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889   -1.1056    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.2540    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -1.0466    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -1.1853    0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7868   -2.5366    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.6184   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129    0.8692   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6380   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    0.5116   -1.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6987    0.0574   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.8209   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.6173   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.9673   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.1188   -0.9740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4591    1.4807   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8129    2.9278   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.8428   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.8802    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4885    0.6170    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.2704    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    2.1336    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    1.0062    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -0.0792   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3175   -1.2914    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.3840   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.3967   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.8701    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -1.0098    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424   -1.1593    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4301   -1.6125    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -0.3008    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    0.3630    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.9437    0.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8296    2.3644    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    0.2033   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.9480    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -1.5361   -0.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2956   -2.0938   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4861   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.4485   -0.0131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4629    0.3302    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972    0.1875    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1116    1.3069    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5920    0.1789   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8275    0.3182   -1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6993    0.0236    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3136   -3.0418    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6178   -2.0141    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2886   -0.3901    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2959   -2.1466    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5031    0.0021   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419   -1.7392   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -0.5026    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -2.6012    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267   -3.1105    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -3.1733    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.0712   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    1.2316    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852    0.9731   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    2.3002   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    2.2904    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.5230   -3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.9974   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.4701   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.0767   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    3.0453   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    1.8344   -2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    0.0777   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.9930   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    3.5789   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    3.2814    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.1834   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.7096   -2.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.4675   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.6727    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7522    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    1.9275    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -1.4912   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -1.1639    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9891   -2.1703    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2288   -0.3530   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4350   -1.1340   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9001    0.5503   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577   -1.2115    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3860   -2.7050    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0354   -1.1258    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -1.0617    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -0.6733    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    1.2223    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.2431    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    2.6240    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.3498    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    3.1284    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548   -1.4057    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -2.3848    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -3.8723   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -3.8004   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -3.8899   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.8200    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.1305    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -0.4055    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5438    0.4465   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4824    0.9767    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0554    1.6491    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6971    2.1878    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5770    0.4974    0.2577 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  1
  2 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 41  7  1  0
 41 10  1  0
 36 12  1  0
 34 15  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  6
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 11 63  1  0
 11 64  1  0
 11 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  1
 23 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 35 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 38 96  1  1
 40 97  1  0
 40 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  6
 44104  1  0
 44105  1  0
 44106  1  0
 47107  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.625  -2.111   0.704  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.789  -1.106   0.645  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.419  -1.254   1.194  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.369  -1.047   0.142  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.956  -1.185   0.683  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.787  -2.537   1.216  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.005  -0.618  -0.280  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.413   0.869  -0.468  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.159   1.638  -0.751  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.236   0.512  -1.149  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.699   0.057  -2.492  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.798   0.821  -1.095  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.189   1.617  -1.939  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.251   1.967  -1.940  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.045   1.119  -0.974  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.459   1.481  -0.857  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.813   2.928  -0.883  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.190   0.843  -2.057  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.117   0.880   0.354  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.489   0.617   0.199  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.459   1.270   0.946  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.089   2.134   1.795  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.927   1.006   0.800  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.066  -0.079  -0.242  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.317  -1.291   0.286  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.335   0.384  -1.361  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.472  -0.397  -0.621  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.313  -0.870   0.488  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.832  -1.010   1.634  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.642  -1.159   0.249  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.430  -1.613   1.332  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.333  -0.301   0.896  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.055   0.363   1.438  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.264   0.944   0.325  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.830   2.364   0.741  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.044   0.203  -0.053  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.334  -0.948   0.487  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.607  -1.536  -0.014  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.296  -2.094  -1.243  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.347  -3.486  -1.226  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.594  -0.449  -0.013  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.463   0.330   1.282  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.197   0.188   0.039  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.112   1.307   1.080  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.592   0.179  -0.441  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.828   0.318  -1.666  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.699   0.024   0.382  0.00  0.00           O+0
HETATM   48  H   UNK     0      -9.314  -3.042   1.153  0.00  0.00           H+0
HETATM   49  H   UNK     0     -10.618  -2.014   0.307  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.289  -0.390   1.917  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.296  -2.147   1.811  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.503   0.002  -0.236  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.542  -1.739  -0.709  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.963  -0.503   1.592  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.631  -2.601   2.334  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.727  -3.111   1.054  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.025  -3.173   0.729  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.166  -1.071  -1.275  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.003   1.232   0.391  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.085   0.973  -1.350  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.299   2.300  -1.658  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.811   2.290   0.033  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.998   0.523  -3.249  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.724  -0.997  -2.705  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.707   0.470  -2.790  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.788   2.077  -2.725  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.304   3.045  -1.739  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.609   1.834  -2.984  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.013   0.078  -1.425  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.886   2.993  -1.240  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.247   3.579  -1.530  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.903   3.281   0.184  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.549  -0.183  -1.790  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.466   0.710  -2.887  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.026   1.468  -2.383  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.042   1.673   1.160  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.357   0.752   1.777  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.406   1.928   0.397  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.393  -1.491  -0.275  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.015  -1.164   1.353  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.989  -2.170   0.199  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.229  -0.353  -1.995  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.435  -1.134  -1.459  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.900   0.550  -1.060  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.458  -1.212   1.162  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.386  -2.705   1.352  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.035  -1.126   2.256  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.124  -1.062   0.153  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.868  -0.673   1.773  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.470   1.222   2.059  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.536  -0.243   2.172  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.154   2.624   0.299  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.649   2.350   1.850  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.534   3.128   0.422  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.255  -1.406   1.226  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.817  -2.385   0.663  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.632  -3.872  -0.492  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.376  -3.800  -0.898  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.219  -3.890  -2.239  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.430   0.820   1.578  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.735   1.131   1.285  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.139  -0.406   2.048  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.544   0.447  -0.840  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.482   0.977   2.052  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.055   1.649   1.193  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.697   2.188   0.762  0.00  0.00           H+0
HETATM  107  H   UNK     0     -12.577   0.497   0.258  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6    7   54                                             
CONECT    6    5   55   56   57                                             
CONECT    7    5    8   41   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   12   41                                             
CONECT   11   10   63   64   65                                             
CONECT   12   10   13   36                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   34   69                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   70   71   72                                             
CONECT   18   16   73   74   75                                             
CONECT   19   16   20   32   76                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   77   78                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   79   80   81                                             
CONECT   26   24   82                                                       
CONECT   27   24   28   83   84                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   85   86   87                                             
CONECT   32   19   33   88   89                                             
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   36   15                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   37   12                                                  
CONECT   37   36   38   95                                                  
CONECT   38   37   39   41   96                                             
CONECT   39   38   40                                                       
CONECT   40   39   97   98   99                                             
CONECT   41   38   42    7   10                                             
CONECT   42   41  100  101  102                                             
CONECT   43    2   44   45  103                                             
CONECT   44   43  104  105  106                                             
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45  107                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   47                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
   -9.6252   -2.1113    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7889   -1.1056    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191   -1.2540    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3688   -1.0466    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559   -1.1853    0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7868   -2.5366    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -0.6184   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4129    0.8692   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    1.6380   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    0.5116   -1.1493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6987    0.0574   -2.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.8209   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.6173   -1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.9673   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.1188   -0.9740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4591    1.4807   -0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8129    2.9278   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.8428   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.8802    0.3537 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4885    0.6170    0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    1.2704    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    2.1336    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    1.0062    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658   -0.0792   -0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3175   -1.2914    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.3840   -1.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   -0.3967   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8325   -1.0098    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6424   -1.1593    0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4301   -1.6125    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2956   -2.0938   -1.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -3.4861   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1972    0.1875    0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoate	Generator
Piptolinate a	Generator

Chemical Formula

C₃₉H₆₀O₈

Average Mass

656.9010 Da

Monoisotopic Mass

656.42882 Da

IUPAC Name

(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C=C2C(=CC[C@H]3C(C)(C)[C@@H](CC[C@]23C)OC(=O)C[C@@](C)(O)CC(=O)OC)[C@]2(C)CC[C@H]([C@H](C)CCC(=C)[C@H](C)C(O)=O)[C@@]12C

InChI Identifier

InChI=1S/C39H60O8/c1-23(25(3)34(42)43)12-13-24(2)26-16-19-38(8)27-14-15-29-35(4,5)30(47-33(41)22-36(6,44)21-32(40)46-11)17-18-37(29,7)28(27)20-31(45-10)39(26,38)9/h14,20,24-26,29-31,44H,1,12-13,15-19,21-22H2,2-11H3,(H,42,43)/t24-,25+,26-,29+,30-,31+,36+,37-,38+,39+/m1/s1

InChI Key

HDEYPWNVBOCOQU-JJTVPUFZSA-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
Fomitopsis	NPAtlas	28800422
Fomitopsis betulina	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.84	ALOGPS
logP	6.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182.36 m³·mol⁻¹	ChemAxon
Polarizability	76.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023609

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tohtahon Z, Xue J, Han J, Liu Y, Hua H, Yuan T: Cytotoxic lanostane triterpenoids from the fruiting bodies of Piptoporus betulinus. Phytochemistry. 2017 Nov;143:98-103. doi: 10.1016/j.phytochem.2017.07.013. Epub 2017 Aug 8. [PubMed:28800422 ]

Showing NP-Card for Piptolinic acid A (NP0016870)

MOL for NP0016870 (Piptolinic acid A)

3D MOL for NP0016870 (Piptolinic acid A)

3D SDF for NP0016870 (Piptolinic acid A)

3D-SDF for NP0016870 (Piptolinic acid A)

PDB for NP0016870 (Piptolinic acid A)

3D PDB for NP0016870 (Piptolinic acid A)

SMILES for NP0016870 (Piptolinic acid A)

INCHI for NP0016870 (Piptolinic acid A)

Structure for NP0016870 (Piptolinic acid A)

3D Structure for NP0016870 (Piptolinic acid A)