NP-MRD: Showing NP-Card for Hop-17(21)-ene (NP0003797)

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Record Information

Version

2.0

Created at

2020-12-09 00:56:51 UTC

Updated at

2021-07-15 16:47:24 UTC

NP-MRD ID

NP0003797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hop-17(21)-ene

Provided By

NPAtlas

Description

Hop-17(21)-ene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Hop-17(21)-ene is found in Frankia sp. Hop-17(21)-ene was first documented in 1967 (PMID: 6076789). Based on a literature review a small amount of articles have been published on hop-17(21)-ene (PMID: 11377875) (PMID: 26731047).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

 80 84  0  0  0  0            999 V2000
    6.9549   -0.1512    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6393    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672    2.1052    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.4487    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.1095    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6838    1.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3505   -0.3890    1.7267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6643   -0.5059    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4309   -1.9816    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1317   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8108   -0.0855   -2.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6478    0.2906   -2.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -0.1964   -0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8440    0.0906   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    1.4603   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.8569   -2.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9461   -1.8006    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5418   -1.2467    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -1.8471    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -0.3606    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.4385    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.2973    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.2997    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.5425    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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 27  5  1  0  0  0  0
 25  8  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
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  7 40  1  0  0  0  0
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.9549   -0.1512    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6393    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672    2.1052    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8108   -0.0855   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3745    2.0143    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    2.1920    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.2176   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -2.2849   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -1.4170   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.5291   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.8248   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.9606   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.2041   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.9115   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 10 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30  4  1  0
 27  5  1  0
 25  8  1  0
 25 13  1  0
 22 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  1
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
M  END


  Mrv1652307012117483D          

 80 84  0  0  0  0            999 V2000
    6.9549   -0.1512    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6393    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672    2.1052    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.4487    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.1095    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6838    1.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3505   -0.3890    1.7267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6643   -0.5059    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4309   -1.9816    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1317   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8108   -0.0855   -2.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6478    0.2906   -2.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -0.1964   -0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8440    0.0906   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    1.4603   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.8569   -2.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6641   -1.4875   -1.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6300   -0.6843   -0.9212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0067   -0.1013    0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4439    1.2884    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.9653    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -0.3145    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9153    0.2356    1.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4437   -0.1366    1.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7015    0.2108    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5047    1.7178    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.1551   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2828   -1.4235   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.9834   -1.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9917    0.8638   -0.9282 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5523   -0.0236    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -1.2036    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    0.3099    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.2552    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    2.7377    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    2.3398    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    2.3429    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.4550    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.8006    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.5862    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.1288    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -2.2765   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -2.3641    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.5731    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.2470   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.6144   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.0798   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3463   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.2549   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.3264   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.5558   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    1.5312   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    2.2928   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.3396   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.6900   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.7946   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -2.4614   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -1.3830   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586    0.1115   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    1.5818   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    2.0427    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    1.3831    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -1.2467    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -1.8471    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -0.3606    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.4385    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.2973    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.2997    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.5425    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -1.1444    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.0143    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    2.1920    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.2176   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -2.2849   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -1.4170   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.5291   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.8248   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.9606   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.2041   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.9115   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 10 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  4  1  0  0  0  0
 27  5  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
 22 14  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  1  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  6  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  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
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  1  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  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
 30 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])(C1=C2C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23-,24+,25+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
BJFPMDGPOFJGIR-WWJAXWOYSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.24147164670674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,9R,10S,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5-ene

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
8.577266052999999

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
130.19869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,9R,10S,13R,14S,19S)-6-isopropyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    6.9549   -0.1512    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6393    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672    2.1052    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.4487    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.1095    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6838    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.3890    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.5059    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4309   -1.9816    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1317   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8108   -0.0855   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.2906   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.1964   -0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8440    0.0906   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    1.4603   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.8569   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.4875   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   -0.6843   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0067   -0.1013    0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4439    1.2884    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941   -0.9653    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274   -0.3145    0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9153    0.2356    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -0.1366    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.2108    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5047    1.7178    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008   -0.1551   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2828   -1.4235   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.9834   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.8638   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -0.0236    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -1.2036    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    0.3099    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.2552    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    2.7377    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1758    2.3398    2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593    2.3429    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -0.4550    2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -1.8006    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.5862    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.1288    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -2.2765   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -2.3641    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.5731    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    1.2470   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.6144   -2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -1.0798   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3463   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -0.2549   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -1.3264   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.5558   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    1.5312   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    2.2928   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.3396   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443   -1.6900   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.7946   -2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123   -2.4614   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782   -1.3830   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586    0.1115   -1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    1.5818   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    2.0427    0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    1.3831    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -1.2467    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303   -1.8471    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -0.3606    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843   -1.4385    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.2973    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.2997    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.5425    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -1.1444    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    2.0143    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    2.1920    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    2.2176   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -2.2849   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -1.4170   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.5291   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.8248   -2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.9606   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    0.2041   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.9115   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 10 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30  4  1  0
 27  5  1  0
 25  8  1  0
 25 13  1  0
 22 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
  3 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  1
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  6
 15 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  1
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  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       6.955  -0.151   1.400  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.662   0.639   1.618  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.967   2.105   1.823  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.730   0.449   0.472  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.545  -0.110   0.553  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.810  -0.684   1.719  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.351  -0.389   1.727  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.664  -0.506   0.408  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.431  -1.982   0.156  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.445   0.132  -0.708  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.811  -0.086  -2.058  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.648   0.291  -2.062  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.386  -0.196  -0.853  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.844   0.091  -0.970  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.166   1.460  -1.464  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.384  -0.857  -2.059  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.664  -1.488  -1.707  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.630  -0.684  -0.921  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.007  -0.101   0.335  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.444   1.288   0.623  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.494  -0.965   1.516  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.527  -0.315   0.287  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.915   0.236   1.542  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.444  -0.137   1.661  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.702   0.211   0.397  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.505   1.718   0.473  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.901  -0.155  -0.753  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.283  -1.424  -1.448  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.574   0.983  -1.505  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.992   0.864  -0.928  0.00  0.00           C+0
HETATM   31  H   UNK     0       7.552  -0.024   2.331  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.689  -1.204   1.274  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.435   0.310   0.514  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.222   0.255   2.558  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.103   2.738   1.526  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.176   2.340   2.889  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.859   2.343   1.214  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.315  -0.455   2.679  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.946  -1.801   1.609  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.220   0.586   2.240  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.894  -1.129   2.457  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.529  -2.276  -0.887  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.511  -2.364   0.630  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.225  -2.573   0.708  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.356   1.247  -0.527  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.350   0.614  -2.763  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.948  -1.080  -2.479  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.728   1.346  -2.292  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.099  -0.255  -2.944  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.315  -1.326  -0.910  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.252   1.556  -1.612  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.740   1.531  -2.511  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.823   2.293  -0.872  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.474  -0.340  -3.039  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.644  -1.690  -2.258  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.178  -1.795  -2.658  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.512  -2.461  -1.159  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.478  -1.383  -0.646  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.159   0.112  -1.525  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.178   1.582  -0.184  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.670   2.043   0.695  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.057   1.383   1.569  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.542  -1.247   1.315  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.830  -1.847   1.651  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.470  -0.361   2.440  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.384  -1.438   0.362  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.071   1.297   1.712  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.419  -0.300   2.399  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.092   0.543   2.496  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.304  -1.144   2.036  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.375   2.014   1.075  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.371   2.192   1.027  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.435   2.218  -0.484  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.066  -2.285  -0.785  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.412  -1.417  -1.519  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.930  -1.529  -2.471  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.580   0.825  -2.593  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.147   1.961  -1.200  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.638   0.204  -1.498  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.407   1.912  -0.865  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4   34                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   30                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   38   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   10   25                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   27   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   48   49                                             
CONECT   13   12   14   25   50                                             
CONECT   14   13   15   16   22                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   63   64   65                                             
CONECT   22   19   23   14   66                                             
CONECT   23   22   24   67   68                                             
CONECT   24   23   25   69   70                                             
CONECT   25   24   26    8   13                                             
CONECT   26   25   71   72   73                                             
CONECT   27   10   28   29    5                                             
CONECT   28   27   74   75   76                                             
CONECT   29   27   30   77   78                                             
CONECT   30   29    4   79   80                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    6.9549   -0.1512    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6393    1.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9672    2.1052    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    0.4487    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -0.1095    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.6838    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.3890    1.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.5059    0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4309   -1.9816    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1317   -0.7080 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8108   -0.0855   -2.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.2906   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.1964   -0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8440    0.0906   -0.9700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    1.4603   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
A'-neogammacer-17(21)-ene	ChEBI

Chemical Formula

C₃₀H₅₀

Average Mass

410.7300 Da

Monoisotopic Mass

410.39125 Da

IUPAC Name

(1R,2R,9R,10S,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5-ene

Traditional Name

(1R,2R,9R,10S,13R,14S,19S)-6-isopropyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5-ene

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@]2(C)CC1

InChI Identifier

InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23-,24+,25+,27-,28-,29+,30+/m0/s1

InChI Key

BJFPMDGPOFJGIR-WWJAXWOYSA-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
Frankia sp.	NPAtlas	11488925

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	7.86	ALOGPS
logP	8.58	ChemAxon
logS	-6.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	130.2 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007652

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132466

Good Scents ID

Not Available

References

General References

Douka E, Koukkou A, Drainas C, Grosdemange-Billiard C, Rohmer M: Structural diversity of the triterpenic hydrocarbons from the bacterium Zymomonas mobilis: the signature of defective squalene cyclization by the squalene/hopene cyclase. FEMS Microbiol Lett. 2001 May 30;199(2):247-51. doi: 10.1111/j.1574-6968.2001.tb10682.x. [PubMed:11377875 ]
Shinozaki J, Hiruta M, Okada T, Masuda K: Migrated Hopene Synthases from Colysis pothifolia and Identification of a Migration Switch Controlling the Number of 1,2-Hydride and Methyl Shifts. Chembiochem. 2016 Jan 1;17(1):65-70. doi: 10.1002/cbic.201500511. Epub 2015 Nov 24. [PubMed:26731047 ]
Tsuda Y, Isobe K: Osmium tetroxide oxidation of hopa-15,17(21)-diene, dehydrozeorinin, and hop-17(21)-ene. Chem Pharm Bull (Tokyo). 1967 Jun;15(6):797-801. doi: 10.1248/cpb.15.797. [PubMed:6076789 ]

Showing NP-Card for Hop-17(21)-ene (NP0003797)

MOL for NP0003797 (Hop-17(21)-ene)

3D MOL for NP0003797 (Hop-17(21)-ene)

3D SDF for NP0003797 (Hop-17(21)-ene)

3D-SDF for NP0003797 (Hop-17(21)-ene)

PDB for NP0003797 (Hop-17(21)-ene)

3D PDB for NP0003797 (Hop-17(21)-ene)

SMILES for NP0003797 (Hop-17(21)-ene)

INCHI for NP0003797 (Hop-17(21)-ene)

Structure for NP0003797 (Hop-17(21)-ene)

3D Structure for NP0003797 (Hop-17(21)-ene)