NP-MRD: Showing NP-Card for ananosic acid B (NP0027366)

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Record Information

Version

2.0

Created at

2021-06-19 19:00:29 UTC

Updated at

2021-06-29 23:53:26 UTC

NP-MRD ID

NP0027366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ananosic acid B

Provided By

JEOL Database JEOL Logo

Description

ananosic acid B is found in Kadsura ananosma. ananosic acid B was first documented in 2004 (Chen, Y.-G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121003D          

 84 87  0  0  0  0            999 V2000
   -2.2962    1.8409   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0625   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.3532   -1.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0884    0.7205   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0622    0.5781    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.0032    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.4902    0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6098    0.0489   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2890   -0.0349   -1.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9385   -1.5419   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.5290   -3.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2062    1.9005   -3.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5440    1.8687   -2.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1370    3.1841   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.4781   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    4.8695   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7319   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4194   -1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    2.5491   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.1998   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.2268    1.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0811    2.7483    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.6971    2.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6365    2.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.5647    0.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2922   -1.0182    0.8347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7707   -1.3271   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0249    1.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6244   -0.6233    1.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4917    0.3511    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    1.0755    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606    1.9383    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.0934    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    1.2210    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    1.0524   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.8780    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1054    2.3582   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.9778   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.7223   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5944   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.7903   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.0985    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.2454    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.5867    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.6737   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.1155   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.0010   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.6829   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1618   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.5723   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    2.6676   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    2.2083   -4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1508   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9482   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    5.5857   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    5.0959   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.8842   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    3.4339   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.2502    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.9672    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    0.3787   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.0956   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.9824    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    3.1957    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2576    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    0.6068    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    1.3782    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.4589    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8241    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -1.2896    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.9677    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.4157   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.9269   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.9056   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3094    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8718    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -1.5186    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.9643    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482    0.4298    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.9733    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3933    1.5760    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.9480    4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    1.1099   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.5585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
  7  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  2  0  0  0  0
 18 19  1  1  0  0  0
  4  5  1  0  0  0  0
 21 22  1  1  0  0  0
 18  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2  1  2  3  0  0  0
  9  8  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
  4  3  1  0  0  0  0
 28 29  1  0  0  0  0
  5 21  1  0  0  0  0
 29 30  1  0  0  0  0
 36  2  1  0  0  0  0
 30 31  2  0  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
 36 21  1  0  0  0  0
 31 33  1  0  0  0  0
 12 13  1  0  0  0  0
 33 34  2  0  0  0  0
 12 11  1  0  0  0  0
 33 35  1  0  0  0  0
 13 18  1  0  0  0  0
 26 27  1  0  0  0  0
  9  4  1  0  0  0  0
 18 20  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 21 23  1  0  0  0  0
 15 17  2  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  8 45  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 42  1  0  0  0  0
  4 41  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 36 84  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 71  1  1  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
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 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 35 83  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -2.2962    1.8409   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0625   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.3532   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.7205   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0622    0.5781    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.0032    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.4902    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.0489   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2890   -0.0349   -1.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9385   -1.5419   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.5290   -3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.9005   -3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    1.8687   -2.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1370    3.1841   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.4781   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    4.8695   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7319   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4194   -1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    2.5491   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.1998   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.2268    1.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0811    2.7483    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.6971    2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6365    2.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -0.5647    0.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2922   -1.0182    0.8347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7707   -1.3271   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0249    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244   -0.6233    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4917    0.3511    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    1.0755    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606    1.9383    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.0934    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    1.2210    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    1.0524   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.8780    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1054    2.3582   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.9778   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.7223   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5944   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.7903   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.0985    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.2454    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.5867    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.6737   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.1155   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.0010   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.6829   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1618   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.5723   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    2.6676   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    2.2083   -4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1508   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9482   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    5.5857   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    5.0959   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.8842   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    3.4339   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.2502    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.9672    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    0.3787   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.0956   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.9824    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    3.1957    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2576    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    0.6068    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    1.3782    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.4589    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8241    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -1.2896    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.9677    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.4157   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.9269   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.9056   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3094    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8718    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -1.5186    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.9643    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482    0.4298    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.9733    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3933    1.5760    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.9480    4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    1.1099   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.5585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 36  1  0
  7  6  1  0
 13 14  1  0
  6  5  2  0
 18 19  1  1
  4  5  1  0
 21 22  1  1
 18  8  1  0
  9 10  1  6
  9 11  1  0
  2  1  2  3
  9  8  1  0
 25 26  1  0
 26 28  1  0
  4  3  1  0
 28 29  1  0
  5 21  1  0
 29 30  1  0
 36  2  1  0
 30 31  2  0
  2  3  1  0
 31 32  1  0
 36 21  1  0
 31 33  1  0
 12 13  1  0
 33 34  2  0
 12 11  1  0
 33 35  1  0
 13 18  1  0
 26 27  1  0
  9  4  1  0
 18 20  1  0
  8  7  1  0
 14 15  1  0
 21 23  1  0
 15 17  2  0
 23 24  1  0
 15 16  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 11 49  1  0
 11 50  1  0
  8 45  1  6
  7 43  1  0
  7 44  1  0
  6 42  1  0
  4 41  1  1
  3 39  1  0
  3 40  1  0
 36 84  1  1
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
  1 37  1  0
  1 38  1  0
 26 71  1  1
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 35 83  1  0
 27 72  1  0
 27 73  1  0
 27 74  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
M  END


  Mrv1652306192121003D          

 84 87  0  0  0  0            999 V2000
   -2.2962    1.8409   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0625   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.3532   -1.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0884    0.7205   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0622    0.5781    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.0032    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.4902    0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6098    0.0489   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2890   -0.0349   -1.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9385   -1.5419   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.5290   -3.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2062    1.9005   -3.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5440    1.8687   -2.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1370    3.1841   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.4781   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    4.8695   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7319   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4194   -1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7978    2.5491   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    1.1998   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.2268    1.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0811    2.7483    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.6971    2.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1711   -0.6365    2.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8063   -0.5647    0.8427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2922   -1.0182    0.8347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7707   -1.3271   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.0249    1.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6244   -0.6233    1.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4917    0.3511    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5296    1.0755    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606    1.9383    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.0934    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    1.2210    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    1.0524   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.8780    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1054    2.3582   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.9778   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.7223   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5944   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.7903   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634   -0.0985    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.2454    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.5867    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.6737   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.1155   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.0010   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.6829   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1618   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.5723   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    2.6676   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    2.2083   -4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1508   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9482   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    5.5857   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    5.0959   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.8842   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    3.4339   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.2502    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.9672    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    0.3787   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.0956   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.9824    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    3.1957    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2576    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    0.6068    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    1.3782    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.4589    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8241    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -1.2896    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.9677    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.4157   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.9269   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.9056   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3094    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8718    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -1.5186    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.9643    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482    0.4298    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.9733    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3933    1.5760    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.9480    4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    1.1099   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.5585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 25 36  1  0  0  0  0
  7  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  2  0  0  0  0
 18 19  1  1  0  0  0
  4  5  1  0  0  0  0
 21 22  1  1  0  0  0
 18  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2  1  2  3  0  0  0
  9  8  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
  4  3  1  0  0  0  0
 28 29  1  0  0  0  0
  5 21  1  0  0  0  0
 29 30  1  0  0  0  0
 36  2  1  0  0  0  0
 30 31  2  0  0  0  0
  2  3  1  0  0  0  0
 31 32  1  0  0  0  0
 36 21  1  0  0  0  0
 31 33  1  0  0  0  0
 12 13  1  0  0  0  0
 33 34  2  0  0  0  0
 12 11  1  0  0  0  0
 33 35  1  0  0  0  0
 13 18  1  0  0  0  0
 26 27  1  0  0  0  0
  9  4  1  0  0  0  0
 18 20  1  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 21 23  1  0  0  0  0
 15 17  2  0  0  0  0
 23 24  1  0  0  0  0
 15 16  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  8 45  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  6 42  1  0  0  0  0
  4 41  1  1  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 36 84  1  1  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 25 70  1  6  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 26 71  1  1  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 35 83  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[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(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=C([H])[H])[C@@]12[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23+,25+,26-,27-,28+,31-,32+/m1/s1

> <INCHI_KEY>
BBMSARKIPIKXRC-LSOUFFCVSA-N

> <FORMULA>
C32H48O4

> <MOLECULAR_WEIGHT>
496.732

> <EXACT_MASS>
496.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.81370525975821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6R)-6-[(1R,2R,5R,7S,11R,14S,15R)-5-(acetyloxy)-2,6,6,11-tetramethyl-16-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
7.022474520333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6556685366181725

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778520799227

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
145.53100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6R)-6-[(1R,2R,5R,7S,11R,14S,15R)-5-(acetyloxy)-2,6,6,11-tetramethyl-16-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -2.2962    1.8409   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.0625   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    0.3532   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.7205   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0622    0.5781    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -0.0032    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.4902    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.0489   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2890   -0.0349   -1.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9385   -1.5419   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.5290   -3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.9005   -3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    1.8687   -2.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1370    3.1841   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5296    1.0755    2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3606    1.9383    3.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.0934    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1308    1.2210    0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    1.0524   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.8780    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1054    2.3582   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.9778   -2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.7223   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.5944   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0634   -0.0985    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.2454    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -1.5867    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.6737   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.1155   -2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.0010   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -1.6829   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.1618   -3.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    0.5723   -3.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    2.6676   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659    2.2083   -4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.1508   -3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0602    4.9482   -2.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858    5.5857   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    5.0959   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.8842   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459    3.4339   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.2502    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    0.9672    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3439    0.3787   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.0956   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    2.9824    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    3.1957    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2576    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    0.6068    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555    1.3782    2.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.4589    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938   -0.8241    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -1.2896    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.9677    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -0.4157   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -1.9269   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.9056   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3094    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8718    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -1.5186    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -0.9643    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2482    0.4298    3.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3667    2.9733    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3933    1.5760    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773    1.9480    4.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    1.1099   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.5585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
 25 36  1  0
  7  6  1  0
 13 14  1  0
  6  5  2  0
 18 19  1  1
  4  5  1  0
 21 22  1  1
 18  8  1  0
  9 10  1  6
  9 11  1  0
  2  1  2  3
  9  8  1  0
 25 26  1  0
 26 28  1  0
  4  3  1  0
 28 29  1  0
  5 21  1  0
 29 30  1  0
 36  2  1  0
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 31 32  1  0
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 31 33  1  0
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 12 11  1  0
 33 35  1  0
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 18 20  1  0
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 14 15  1  0
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  8 45  1  6
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  6 42  1  0
  4 41  1  1
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 32 80  1  0
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 35 83  1  0
 27 72  1  0
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 20 60  1  0
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 16 54  1  0
 16 55  1  0
 16 56  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.296   1.841  -1.822  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.432   1.063  -1.150  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.289   0.353  -1.831  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.088   0.721  -1.211  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.062   0.578   0.322  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.081  -0.003   0.983  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.350  -0.490   0.356  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.610   0.049  -1.067  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.289  -0.035  -1.916  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.938  -1.542  -2.110  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.550   0.529  -3.338  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.206   1.901  -3.350  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.544   1.869  -2.614  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.137   3.184  -2.671  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.863   3.478  -3.783  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.409   4.870  -3.680  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.052   2.732  -4.732  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.401   1.419  -1.126  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.798   2.549  -0.263  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.843   1.200  -0.584  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.149   1.227   1.042  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.081   2.748   1.109  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.460   0.697   2.462  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.171  -0.637   2.250  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.806  -0.565   0.843  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.292  -1.018   0.835  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.771  -1.327  -0.589  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.244  -0.025   1.538  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.624  -0.623   1.833  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.492   0.351   2.584  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.530   1.075   2.119  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.361   1.938   3.024  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.977   1.093   0.708  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.131   1.221   0.337  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.965   1.052  -0.172  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.498   0.878   0.347  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.105   2.358  -1.314  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.223   1.978  -2.896  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.481  -0.722  -1.761  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.289   0.594  -2.900  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.217   1.790  -1.403  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.063  -0.099   2.064  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.182  -0.245   1.022  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.313  -1.587   0.335  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.306  -0.674  -1.524  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.818  -2.115  -2.427  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.558  -2.001  -1.192  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.183  -1.683  -2.891  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.207  -0.162  -3.884  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.624   0.572  -3.920  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.547   2.668  -2.930  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.366   2.208  -4.390  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.206   1.151  -3.119  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.060   4.948  -2.806  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.586   5.586  -3.612  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.996   5.096  -4.574  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.825   2.884  -0.624  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.446   3.434  -0.260  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.693   2.250   0.784  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.851   0.967   0.486  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.344   0.379  -1.109  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.461   2.096  -0.715  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.987   2.982   1.680  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.189   3.196   0.115  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.756   3.258   1.599  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.406   0.607   3.122  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.155   1.378   2.972  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.446  -1.459   2.280  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.894  -0.824   3.050  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.253  -1.290   0.231  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.329  -1.968   1.387  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.963  -0.416  -1.161  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.033  -1.927  -1.133  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.700  -1.906  -0.572  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.800   0.309   2.483  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.370   0.872   0.918  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.508  -1.519   2.457  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.115  -0.964   0.918  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.248   0.430   3.643  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.367   2.973   2.666  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.393   1.576   3.061  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.977   1.948   4.050  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.412   1.110  -1.041  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.261   1.559   0.750  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    1   36    3                                                  
CONECT    3    4    2   39   40                                             
CONECT    4    5    3    9   41                                             
CONECT    5    6    4   21                                                  
CONECT    6    7    5   42                                                  
CONECT    7    6    8   43   44                                             
CONECT    8   18    9    7   45                                             
CONECT    9   10   11    8    4                                             
CONECT   10    9   46   47   48                                             
CONECT   11    9   12   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   14   12   18   53                                             
CONECT   14   13   15                                                       
CONECT   15   14   17   16                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15                                                            
CONECT   18   19    8   13   20                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   60   61   62                                             
CONECT   21   22    5   36   23                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   24   66   67                                             
CONECT   24   25   23   68   69                                             
CONECT   25   24   36   26   70                                             
CONECT   26   25   28   27   71                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   29   75   76                                             
CONECT   29   28   30   77   78                                             
CONECT   30   29   31   79                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   80   81   82                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   83                                                       
CONECT   36   25    2   21   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
   -2.2962    1.8409   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0811   -0.0032    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.4902    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    0.0489   -1.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2890   -0.0349   -1.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9385   -1.5419   -2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.5290   -3.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.9005   -3.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    1.8687   -2.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1370    3.1841   -2.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    3.4781   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    4.8695   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.7319   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₈O₄

Average Mass

496.7320 Da

Monoisotopic Mass

496.35526 Da

IUPAC Name

(2Z,6R)-6-[(1R,2R,5R,7S,11R,14S,15R)-5-(acetyloxy)-2,6,6,11-tetramethyl-16-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2Z,6R)-6-[(1R,2R,5R,7S,11R,14S,15R)-5-(acetyloxy)-2,6,6,11-tetramethyl-16-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(\[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(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=C([H])[H])[C@@]12[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O4/c1-19(10-9-11-20(2)29(34)35)23-14-16-32(8)24-12-13-26-30(5,6)27(36-22(4)33)15-17-31(26,7)25(24)18-21(3)28(23)32/h11-12,19,23,25-28H,3,9-10,13-18H2,1-2,4-8H3,(H,34,35)/b20-11-/t19-,23+,25+,26-,27-,28+,31-,32+/m1/s1

InChI Key

BBMSARKIPIKXRC-LSOUFFCVSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura ananosma	JEOL database	Chen, Y.-G., et al, J. Nat. Prod. 67, 875 (2004)

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	7.44	ALOGPS
logP	7.02	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.53 m³·mol⁻¹	ChemAxon
Polarizability	58.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chen, Y.-G., et al. (2004). Chen, Y.-G., et al, J. Nat. Prod. 67, 875 (2004). J. Nat. Prod..

Showing NP-Card for ananosic acid B (NP0027366)

MOL for NP0027366 (ananosic acid B)

3D MOL for NP0027366 (ananosic acid B)

3D SDF for NP0027366 (ananosic acid B)

3D-SDF for NP0027366 (ananosic acid B)

PDB for NP0027366 (ananosic acid B)

3D PDB for NP0027366 (ananosic acid B)

SMILES for NP0027366 (ananosic acid B)

INCHI for NP0027366 (ananosic acid B)

Structure for NP0027366 (ananosic acid B)

3D Structure for NP0027366 (ananosic acid B)