NP-MRD: Showing NP-Card for halosterol B (NP0029536)

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Record Information

Version

2.0

Created at

2021-06-19 21:08:06 UTC

Updated at

2021-06-29 23:56:57 UTC

NP-MRD ID

NP0029536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halosterol B

Provided By

JEOL Database JEOL Logo

Description

Halosterol b belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, halosterol b is considered to be a sterol. halosterol B is found in Haloxylon recurvum. halosterol B was first documented in 2006 (PMID: 16651755). Based on a literature review very few articles have been published on Halosterol b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123083D          

 79 82  0  0  0  0            999 V2000
    5.0931    0.6303   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.9873    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9420    2.9451   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5054    2.4061   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2076    1.9851    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616    3.0673    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5819    1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2223    2.7645    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3048    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -0.8982    1.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083   -2.1780    1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9094   -1.6917    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -2.5979    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -3.9907    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -4.6621   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -4.1179   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -4.7321   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -4.2200   -2.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1625   -5.3026   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -3.0604   -1.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6806   -2.1050   -1.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5718   -2.8137   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1465   -3.1596    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.8908   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5625   -0.4781    0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2849    0.3857    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1200   -0.3050    1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4396   -0.3870    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.3232   -1.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5370    3.8658   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    4.3645   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7258   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.0150   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.0893   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    1.8303    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    2.4656    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.8753    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.2063   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5719   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1473    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.7674    3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.3701    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    2.6208    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.7041    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.8953    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.5299   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.8536    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.9038    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.9017    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.6559    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.5300   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6012   -5.6595   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -5.6442   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -3.9051   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -4.9567   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -2.5165   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -3.4360   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -1.2875   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.6511   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.6323    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.8633    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166   -2.2647    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7275   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.0486   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.5431    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.6073   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.3447    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.9675    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6106    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.8407    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4251   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    4.2077   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7114   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.0961   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    4.6920   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    5.2489   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.9532   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 13 52  1  1  0  0  0
 27 12  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 24 13  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 27  1  0  0  0  0
 22 21  1  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  7  5  1  0  0  0  0
 27 26  1  0  0  0  0
  5  4  1  0  0  0  0
 26 25  1  0  0  0  0
  4  3  1  0  0  0  0
 22 24  1  0  0  0  0
  3 29  1  0  0  0  0
 22 16  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 18  1  0  0  0  0
  3  2  1  0  0  0  0
 12 51  1  6  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  1  0  0  0
 20 21  1  0  0  0  0
 24 65  1  6  0  0  0
 22 23  1  1  0  0  0
  5  6  1  0  0  0  0
 19 57  1  0  0  0  0
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 20 59  1  0  0  0  0
 18 56  1  6  0  0  0
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 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 11 49  1  0  0  0  0
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 10 48  1  0  0  0  0
  9 46  1  6  0  0  0
  7 42  1  1  0  0  0
  8 43  1  0  0  0  0
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 28 72  1  0  0  0  0
  6 41  1  0  0  0  0
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0931    0.6303   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.9873    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.9451   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5054    2.4061   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.9851    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616    3.0673    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5819    1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2223    2.7645    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3048    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -0.8982    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.1780    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.6917    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -2.5979    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -3.9907    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -4.6621   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -4.1179   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -4.7321   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -4.2200   -2.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1625   -5.3026   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -3.0604   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9148    1.8303    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5166   -2.2647    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7275   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.0486   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.5431    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.6073   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.3447    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.9675    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6106    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.8407    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4251   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    4.2077   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7114   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.0961   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    4.6920   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    5.2489   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.9532   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 13 52  1  1
 27 12  1  0
 15 14  2  0
 14 13  1  0
 24 13  1  0
 18 17  1  0
 17 16  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 27  1  0
 22 21  1  0
  9  7  1  0
 24 25  1  0
  7  8  1  0
 13 12  1  0
  7  5  1  0
 27 26  1  0
  5  4  1  0
 26 25  1  0
  4  3  1  0
 22 24  1  0
  3 29  1  0
 22 16  1  0
 29 30  1  0
 29 31  1  0
 20 18  1  0
  3  2  1  0
 12 51  1  6
  2  1  1  0
 18 19  1  0
 27 28  1  1
 20 21  1  0
 24 65  1  6
 22 23  1  1
  5  6  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 18 56  1  6
 17 55  1  0
 21 60  1  0
 21 61  1  0
 15 54  1  0
 14 53  1  0
 26 68  1  0
 26 69  1  0
 25 66  1  0
 25 67  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 46  1  6
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  5 40  1  1
  4 38  1  0
  4 39  1  0
  3 37  1  1
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
  6 41  1  0
M  END

  Mrv1652306192123083D          

 79 82  0  0  0  0            999 V2000
    5.0931    0.6303   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.9873    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9420    2.9451   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5054    2.4061   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2076    1.9851    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616    3.0673    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5819    1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2223    2.7645    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3048    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -0.8982    1.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083   -2.1780    1.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9094   -1.6917    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -2.5979    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -3.9907    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -4.6621   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -4.1179   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -4.7321   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -4.2200   -2.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1625   -5.3026   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -3.0604   -1.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6806   -2.1050   -1.1316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5718   -2.8137   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1465   -3.1596    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.8908   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5625   -0.4781    0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2849    0.3857    0.4045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1200   -0.3050    1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4396   -0.3870    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.3232   -1.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5370    3.8658   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    4.3645   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7258   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.0150   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.0893   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    1.8303    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    2.4656    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.8753    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.2063   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5719   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1473    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.7674    3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.3701    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    2.6208    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.7041    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.8953    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.5299   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.8536    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.9038    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.9017    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.6559    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.5300   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.7187    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.4851    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -5.6595   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -5.6442   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -3.9051   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -4.9567   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -2.5165   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -3.4360   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -1.2875   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.6511   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.6323    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.8633    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166   -2.2647    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7275   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.0486   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.5431    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.6073   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.3447    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.9675    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6106    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.8407    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4251   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    4.2077   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7114   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.0961   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    4.6920   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    5.2489   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.9532   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 13 52  1  1  0  0  0
 27 12  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 24 13  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 27  1  0  0  0  0
 22 21  1  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  7  5  1  0  0  0  0
 27 26  1  0  0  0  0
  5  4  1  0  0  0  0
 26 25  1  0  0  0  0
  4  3  1  0  0  0  0
 22 24  1  0  0  0  0
  3 29  1  0  0  0  0
 22 16  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 18  1  0  0  0  0
  3  2  1  0  0  0  0
 12 51  1  6  0  0  0
  2  1  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  1  0  0  0
 20 21  1  0  0  0  0
 24 65  1  6  0  0  0
 22 23  1  1  0  0  0
  5  6  1  0  0  0  0
 19 57  1  0  0  0  0
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 18 56  1  6  0  0  0
 17 55  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 15 54  1  0  0  0  0
 14 53  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 46  1  6  0  0  0
  7 42  1  1  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  5 40  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  3 37  1  1  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1

> <INCHI_KEY>
CEUDUKDULPDRSW-JDVKSECFSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.02042933068823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-ol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.329697798333335

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.884230722482332

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.593333829056345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6212297021320156

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.32119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0931    0.6303   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.9873    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.9451   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5054    2.4061   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.9851    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616    3.0673    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5819    1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2223    2.7645    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3048    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -0.8982    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.1780    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.6917    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -2.5979    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -3.9907    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -4.6621   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -4.1179   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -4.7321   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -4.2200   -2.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1625   -5.3026   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -3.0604   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -2.1050   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -2.8137   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1465   -3.1596    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.8908   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5625   -0.4781    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.3857    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -0.3050    1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4396   -0.3870    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.3232   -1.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5370    3.8658   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    4.3645   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7258   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.0150   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.0893   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    1.8303    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    2.4656    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.8753    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.2063   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5719   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1473    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.7674    3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.3701    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    2.6208    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.7041    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.8953    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.5299   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.8536    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.9038    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.9017    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.6559    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.5300   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.7187    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.4851    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -5.6595   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -5.6442   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -3.9051   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -4.9567   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -2.5165   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -3.4360   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -1.2875   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.6511   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.6323    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.8633    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166   -2.2647    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7275   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.0486   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.5431    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.6073   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.3447    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.9675    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6106    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.8407    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4251   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    4.2077   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7114   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.0961   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    4.6920   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    5.2489   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.9532   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 13 52  1  1
 27 12  1  0
 15 14  2  0
 14 13  1  0
 24 13  1  0
 18 17  1  0
 17 16  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 27  1  0
 22 21  1  0
  9  7  1  0
 24 25  1  0
  7  8  1  0
 13 12  1  0
  7  5  1  0
 27 26  1  0
  5  4  1  0
 26 25  1  0
  4  3  1  0
 22 24  1  0
  3 29  1  0
 22 16  1  0
 29 30  1  0
 29 31  1  0
 20 18  1  0
  3  2  1  0
 12 51  1  6
  2  1  1  0
 18 19  1  0
 27 28  1  1
 20 21  1  0
 24 65  1  6
 22 23  1  1
  5  6  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 18 56  1  6
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 21 60  1  0
 21 61  1  0
 15 54  1  0
 14 53  1  0
 26 68  1  0
 26 69  1  0
 25 66  1  0
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 23 62  1  0
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 23 64  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 46  1  6
  7 42  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  5 40  1  1
  4 38  1  0
  4 39  1  0
  3 37  1  1
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
  2 35  1  0
  2 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
  6 41  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       5.093   0.630  -0.465  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.041   1.987   0.223  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.942   2.945  -0.301  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.505   2.406  -0.035  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.208   1.985   1.417  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.562   3.067   2.283  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.723   1.582   1.684  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.222   2.765   1.428  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.299   0.305   0.905  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.243  -0.898   1.196  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.408  -2.178   1.052  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.909  -1.692   0.466  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.144  -2.598   0.569  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.924  -3.991   0.036  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.841  -4.662  -0.676  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.151  -4.118  -0.996  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.922  -4.732  -1.913  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.242  -4.220  -2.392  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.162  -5.303  -2.371  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.792  -3.060  -1.565  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.681  -2.105  -1.132  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.572  -2.814  -0.298  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.146  -3.160   1.098  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.309  -1.891  -0.192  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.563  -0.478   0.378  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.285   0.386   0.405  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.120  -0.305   1.140  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.440  -0.387   2.654  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   3.323  -1.809  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.537   3.866  -2.103  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.108   4.364  -2.284  0.00  0.00           C+0
HETATM   32  H   UNK     0       5.323   0.726  -1.530  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.878   0.015  -0.013  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.149   0.089  -0.362  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.915   1.830   1.300  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.023   2.466   0.132  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.048   3.875   0.276  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.805   3.206  -0.293  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.302   1.572  -0.715  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.854   1.147   1.692  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.426   2.767   3.197  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.659   1.370   2.760  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.176   2.621   1.942  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.188   3.704   1.812  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.424   2.895   0.360  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.379   0.530  -0.168  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.666  -0.854   2.206  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.079  -0.904   0.489  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.908  -2.902   0.399  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.265  -2.656   2.027  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.720  -1.530  -0.609  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.400  -2.719   1.627  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.984  -4.485   0.265  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.601  -5.660  -1.038  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.579  -5.644  -2.396  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.124  -3.905  -3.436  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.019  -4.957  -2.671  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.537  -2.517  -2.158  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.342  -3.436  -0.694  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.130  -1.288  -0.556  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.241  -1.651  -2.030  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.408  -3.632   1.753  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.984  -3.863   1.029  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.517  -2.265   1.609  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.965  -1.728  -1.228  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.303   0.049  -0.234  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.984  -0.543   1.386  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.992   0.607  -0.630  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.536   1.345   0.866  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.341  -0.968   2.866  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.611   0.611   3.072  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.627  -0.841   3.230  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.986   2.425  -2.422  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.615   4.208  -3.141  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.779   4.711  -1.451  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.303   3.096  -1.971  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.327   4.692  -3.306  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.113   5.249  -1.638  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.094   3.953  -2.301  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35   36                                             
CONECT    3    4   29    2   37                                             
CONECT    4    5    3   38   39                                             
CONECT    5    7    4    6   40                                             
CONECT    6    5   41                                                       
CONECT    7    9    8    5   42                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10   27    7   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   27   11   13   51                                             
CONECT   13   52   14   24   12                                             
CONECT   14   15   13   53                                                  
CONECT   15   16   14   54                                                  
CONECT   16   15   17   22                                                  
CONECT   17   18   16   55                                                  
CONECT   18   17   20   19   56                                             
CONECT   19   18   57                                                       
CONECT   20   18   21   58   59                                             
CONECT   21   22   20   60   61                                             
CONECT   22   21   24   16   23                                             
CONECT   23   22   62   63   64                                             
CONECT   24   13   25   22   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   27   25   68   69                                             
CONECT   27   12    9   26   28                                             
CONECT   28   27   70   71   72                                             
CONECT   29    3   30   31   73                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   77   78   79                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    5.0931    0.6303   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    1.9873    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    2.9451   -0.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5054    2.4061   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    1.9851    1.4169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5616    3.0673    2.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.5819    1.6841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2223    2.7645    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3048    0.9051 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2427   -0.8982    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.1780    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -1.6917    0.4662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1440   -2.5979    0.5685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -3.9907    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -4.6621   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -4.1179   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218   -4.7321   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2417   -4.2200   -2.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1625   -5.3026   -2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916   -3.0604   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806   -2.1050   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -2.8137   -0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1465   -3.1596    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -1.8908   -0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5625   -0.4781    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.3857    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -0.3050    1.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4396   -0.3870    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    3.3232   -1.8087 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5370    3.8658   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    4.3645   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.7258   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.0150   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    0.0893   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    1.8303    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    2.4656    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    3.8753    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.2063   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5719   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1473    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.7674    3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589    1.3701    2.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761    2.6208    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    3.7041    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    2.8953    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    0.5299   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.8536    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.9038    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.9017    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.6559    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.5300   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.7187    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.4851    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -5.6595   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -5.6442   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242   -3.9051   -3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0192   -4.9567   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5369   -2.5165   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3418   -3.4360   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -1.2875   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411   -1.6511   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.6323    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -3.8633    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166   -2.2647    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.7275   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.0486   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -0.5431    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.6073   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356    1.3447    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -0.9675    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.6106    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.8407    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    2.4251   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    4.2077   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    4.7114   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    3.0961   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    4.6920   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    5.2489   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.9532   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 13 52  1  1
 27 12  1  0
 15 14  2  0
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 24 13  1  0
 18 17  1  0
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 12 11  1  0
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  9 27  1  0
 22 21  1  0
  9  7  1  0
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  7  8  1  0
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  6 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
(22R,24R)-24-Ethyl-cholest-4,6-diene-3beta,22-diol	ChEBI
(22R,24R)-24-Ethyl-cholest-4,6-diene-3b,22-diol	Generator
(22R,24R)-24-Ethyl-cholest-4,6-diene-3β,22-diol	Generator
20-Isohalosterol	MeSH
Halosterol, (3beta,20S)-isomer	MeSH
26,27-Bisnorcampesterol	MeSH
24,24-Dimethylchol-5-en-3beta-ol	MeSH
Halosterol	MeSH
Halosterol a	MeSH

Chemical Formula

C₂₉H₄₈O₂

Average Mass

428.7010 Da

Monoisotopic Mass

428.36543 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-ol

Traditional Name

(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])=C([H])C4=C([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1

InChI Key

CEUDUKDULPDRSW-JDVKSECFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Haloxylon recurvum	JEOL database	Hussain, S., et al, Chem. Pharm. Bull. 54, 623 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Hydroxysteroid
3-hydroxysteroid
3-beta-hydroxysteroid
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:65999 )
22-hydroxy steroid (CHEBI:65999 )

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	5.61	ALOGPS
logP	6.33	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	17.59	ChemAxon
pKa (Strongest Basic)	-0.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.32 m³·mol⁻¹	ChemAxon
Polarizability	54.02 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030452

Chemspider ID

9808066

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

65999

Good Scents ID

Not Available

References

General References

Hussain S, Ahmed E, Malik A, Jabbar A, Ashraf M, Lodhi MA, Choudhary MI: Halosterols A and B, chymotrypsin inhibitory sterols from Haloxylon recurvum. Chem Pharm Bull (Tokyo). 2006 May;54(5):623-5. doi: 10.1248/cpb.54.623. [PubMed:16651755 ]
Hussain, S., et al. (2006). Hussain, S., et al, Chem. Pharm. Bull. 54, 623 (2006). Chem. Pharm. Bull..

Showing NP-Card for halosterol B (NP0029536)

MOL for NP0029536 (halosterol B)

3D MOL for NP0029536 (halosterol B)

3D SDF for NP0029536 (halosterol B)

3D-SDF for NP0029536 (halosterol B)

PDB for NP0029536 (halosterol B)

3D PDB for NP0029536 (halosterol B)

SMILES for NP0029536 (halosterol B)

INCHI for NP0029536 (halosterol B)

Structure for NP0029536 (halosterol B)

3D Structure for NP0029536 (halosterol B)