NP-MRD: Showing NP-Card for Camphoratin C (NP0009531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 19:04:18 UTC

Updated at

2021-07-15 17:03:31 UTC

NP-MRD ID

NP0009531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camphoratin C

Provided By

NPAtlas

Description

(6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Camphoratin C is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on (6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

 77 80  0  0  0  0            999 V2000
   -6.2772    0.7178    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    0.2037    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -0.0159   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9854    0.4026    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7263    0.1768   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7714    0.9643   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5149    0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3791    1.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1214   -0.5841    2.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5913    0.3889    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0079    0.1360    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.1505   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.7055   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9099   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.0098   -1.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2157    0.1404   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3076   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.4254   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -1.9118   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3395   -1.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7781   -1.1016   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7292   -0.3050   -0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0089    0.9029   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.0515    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0264    1.1401    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.1282    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2728    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590   -0.0122    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8628   -0.1282    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.4661    3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638   -0.1685   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9114    0.6861   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0260    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036    0.4800    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1778   -0.3548    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    0.9772    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9095    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1489   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.3142   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.5062    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1178    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.9037   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.3852   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.8822   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3761   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.5449    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.3474    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.1744    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.3915    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.6078    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.4054    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0755   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7772   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.7790   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8991   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3104   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1148    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4989   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -2.2495    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.6680   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.9283   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.0835   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1101   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.9019   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.8512   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    1.8081    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7477    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.7780    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -1.1814    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.3771    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.8659    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -0.9022    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -1.2479   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.0425   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    1.5809   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.0926   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    0.3344   -0.2753 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  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 16  7  1  0  0  0  0
 27 18  1  0  0  0  0
 16 10  1  0  0  0  0
 29 11  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  6  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.2772    0.7178    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    0.2037    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -0.0159   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.4026    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.1768   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7714    0.9643   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5149    0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3791    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.5841    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.3889    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0079    0.1360    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.1505   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.7055   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9099   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.0098   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.1404   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3076   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.4254   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -1.9118   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3395   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.1016   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.3050   -0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0089    0.9029   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.0515    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0264    1.1401    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.1282    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2728    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590   -0.0122    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.1282    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.4661    3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638   -0.1685   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9114    0.6861   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0260    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036    0.4800    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1778   -0.3548    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    0.9772    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9095    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1489   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.3142   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.5062    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1178    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.9037   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.3852   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.8822   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3761   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.5449    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.3474    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.1744    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.3915    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.6078    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.4054    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0755   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7772   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.7790   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8991   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3104   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1148    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4989   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -2.2495    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.6680   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.9283   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.0835   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1101   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.9019   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.8512   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    1.8081    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7477    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.7780    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -1.1814    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.3771    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.8659    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -0.9022    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -1.2479   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.0425   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    1.5809   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.0926   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    0.3344   -0.2753 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 12 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  1
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  1
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  1  0
M  END


  Mrv1652307012120333D          

 77 80  0  0  0  0            999 V2000
   -6.2772    0.7178    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    0.2037    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -0.0159   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9854    0.4026    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7263    0.1768   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7714    0.9643   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5149    0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3791    1.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1214   -0.5841    2.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5913    0.3889    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0079    0.1360    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.1505   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.7055   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9099   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.0098   -1.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2157    0.1404   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3076   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.4254   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -1.9118   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3395   -1.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7781   -1.1016   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7292   -0.3050   -0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0089    0.9029   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.0515    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0264    1.1401    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.1282    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2728    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590   -0.0122    2.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8628   -0.1282    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.4661    3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638   -0.1685   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9114    0.6861   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0260    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036    0.4800    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1778   -0.3548    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    0.9772    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9095    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1489   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.3142   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.5062    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1178    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.9037   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.3852   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.8822   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3761   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.5449    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.3474    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.1744    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.3915    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.6078    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.4054    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0755   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7772   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.7790   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8991   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3104   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1148    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4989   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -2.2495    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.6680   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.9283   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.0835   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1101   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.9019   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.8512   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    1.8081    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7477    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.7780    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -1.1814    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.3771    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.8659    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -0.9022    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -1.2479   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.0425   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    1.5809   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.0926   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    0.3344   -0.2753 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  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 16  7  1  0  0  0  0
 27 18  1  0  0  0  0
 16 10  1  0  0  0  0
 29 11  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  1  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  6  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009531

> <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([H])C3=C(C(=O)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@@](O[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-19,22-23,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,22-,23-,27+,28-,29-/m1/s1

> <INCHI_KEY>
VQOGQXBQGQLQDY-JUVRMLKSSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.9573894014144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.893389977000002

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.586392169584869

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845053570930333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.236048815629389

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
133.67640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -6.2772    0.7178    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    0.2037    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -0.0159   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.4026    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.1768   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7714    0.9643   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5149    0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3791    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.5841    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.3889    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0079    0.1360    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.1505   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.7055   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9099   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.0098   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.1404   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3076   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.4254   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -1.9118   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3395   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.1016   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.3050   -0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0089    0.9029   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.0515    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0264    1.1401    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.1282    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2728    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590   -0.0122    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.1282    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.4661    3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638   -0.1685   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9114    0.6861   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0260    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036    0.4800    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1778   -0.3548    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    0.9772    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9095    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1489   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.3142   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.5062    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1178    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.9037   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.3852   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.8822   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3761   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.5449    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.3474    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.1744    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.3915    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.6078    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.4054    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0755   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7772   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.7790   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8991   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3104   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1148    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4989   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -2.2495    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.6680   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.9283   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.0835   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1101   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.9019   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.8512   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    1.8081    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7477    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.7780    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -1.1814    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.3771    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.8659    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -0.9022    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -1.2479   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.0425   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    1.5809   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.0926   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    0.3344   -0.2753 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 12 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  1
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  1
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  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      -6.277   0.718   1.693  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.475   0.204   0.502  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.216  -0.016  -0.335  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.985   0.403   0.369  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.726   0.177  -0.484  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.771   0.964  -1.747  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.568   0.515   0.405  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.571  -0.379   1.659  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.121  -0.584   2.038  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.591   0.389   1.130  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.008   0.136   0.969  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.527   0.151  -0.251  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.779   0.706  -1.385  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.386   0.910  -2.466  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.320   1.010  -1.220  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.216   0.140  -0.156  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.156  -1.308  -0.571  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.895  -0.425  -0.379  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.777  -1.912  -0.040  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.445  -0.340  -1.763  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.778  -1.102  -1.749  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.729  -0.305  -0.894  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.009   0.903  -1.556  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.235  -0.052   0.484  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.026   1.140   1.039  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.564  -1.128   1.340  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.790   0.273   0.598  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.359  -0.012   2.023  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.863  -0.128   2.110  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.400  -0.466   3.225  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.764  -0.169  -0.080  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.911   0.686  -1.369  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.951   0.026   0.680  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.104   0.480   1.819  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.178  -0.355   0.053  0.00  0.00           O+0
HETATM   36  H   UNK     0      -5.277   0.977   2.074  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.105   0.910   2.357  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.177  -1.149  -0.397  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.370   0.314  -1.352  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.073   1.506   0.595  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.813  -0.118   1.333  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.684  -0.904  -0.716  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.448   0.385  -2.628  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.136   1.882  -1.716  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.804   1.376  -1.874  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.538   1.545   0.751  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.069  -1.347   1.475  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.045   0.174   2.512  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.066  -0.392   3.109  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.184  -1.608   1.718  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.322   1.405   1.463  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.159   2.075  -0.991  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.122   0.777  -2.219  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.821  -1.779  -0.407  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.996  -1.899  -0.160  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.324  -1.310  -1.688  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.942  -2.115   0.657  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.582  -2.499  -0.965  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.710  -2.249   0.459  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.682   0.668  -2.113  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.815  -0.928  -2.483  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.160  -1.083  -2.782  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.602  -2.110  -1.369  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.675  -0.902  -0.815  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.698   0.851  -2.490  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.361   1.808   0.211  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.405   1.748   1.707  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.972   0.778   1.524  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.534  -1.181   1.464  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.667   1.377   0.426  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.634   0.866   2.650  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.815  -0.902   2.454  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.759  -1.248  -0.434  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.939   1.042  -1.496  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.258   1.581  -1.310  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.539   0.093  -2.246  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.820   0.334  -0.275  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    7   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5    8   16   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   16   51                                             
CONECT   11   10   12   29                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   52   53                                             
CONECT   16   15   17    7   10                                             
CONECT   17   16   54   55   56                                             
CONECT   18   12   19   20   27                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   60   61                                             
CONECT   21   20   22   62   63                                             
CONECT   22   21   23   24   64                                             
CONECT   23   22   65                                                       
CONECT   24   22   25   26   27                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   69                                                       
CONECT   27   24   28   18   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   28   30   11                                                  
CONECT   30   29                                                            
CONECT   31    2   32   33   73                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -6.2772    0.7178    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754    0.2037    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164   -0.0159   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    0.4026    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.1768   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7714    0.9643   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    0.5149    0.4050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3791    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.5841    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913    0.3889    1.1298 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0079    0.1360    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    0.1505   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.7055   -1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.9099   -2.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.0098   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    0.1404   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1559   -1.3076   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.4254   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7767   -1.9118   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.3395   -1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.1016   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.3050   -0.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0089    0.9029   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -0.0515    0.4844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0264    1.1401    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643   -1.1282    1.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897    0.2728    0.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3590   -0.0122    2.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.1282    2.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.4661    3.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638   -0.1685   -0.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9114    0.6861   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9513    0.0260    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1036    0.4800    1.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1778   -0.3548    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774    0.9772    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1046    0.9095    2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767   -1.1489   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.3142   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.5062    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.1178    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -0.9037   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    0.3852   -2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.8822   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.3761   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.5449    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.3474    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.1744    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -0.3915    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839   -1.6078    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.4054    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.0755   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    0.7772   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -1.7790   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -1.8991   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3104   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1148    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4989   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -2.2495    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.6680   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8154   -0.9283   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -1.0835   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.1101   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.9019   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984    0.8512   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    1.8081    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.7477    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    0.7780    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -1.1814    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    1.3771    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.8659    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -0.9022    2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7586   -1.2479   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9387    1.0425   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2583    1.5809   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5391    0.0926   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8200    0.3344   -0.2753 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 12 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  1
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  1
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  1
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 31 73  1  6
 32 74  1  0
 32 75  1  0
 32 76  1  0
 35 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-Dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate	Generator

Chemical Formula

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

(2S,6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

(2S,6R)-6-[(2S,5R,6R,7R,11R,14R,15R)-5,6-dihydroxy-2,6,15-trimethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-19,22-23,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,22-,23-,27+,28-,29-/m1/s1

InChI Key

VQOGQXBQGQLQDY-JUVRMLKSSA-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
Taiwanofungus camphoratus	NPAtlas	21028898

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
7-oxosteroid
3-alpha-hydroxysteroid
4-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
1,2-diol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholanoid (CHEBI:70302 )

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	3.73	ALOGPS
logP	3.89	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.68 m³·mol⁻¹	ChemAxon
Polarizability	55.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007350

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26380421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50900755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Camphoratin C (NP0009531)

MOL for NP0009531 (Camphoratin C)

3D MOL for NP0009531 (Camphoratin C)

3D SDF for NP0009531 (Camphoratin C)

3D-SDF for NP0009531 (Camphoratin C)

PDB for NP0009531 (Camphoratin C)

3D PDB for NP0009531 (Camphoratin C)

SMILES for NP0009531 (Camphoratin C)

INCHI for NP0009531 (Camphoratin C)

Structure for NP0009531 (Camphoratin C)

3D Structure for NP0009531 (Camphoratin C)