NP-MRD: Showing NP-Card for Glutinol (NP0005978)

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Record Information

Version

2.0

Created at

2020-12-09 03:04:30 UTC

Updated at

2021-07-15 16:53:30 UTC

NP-MRD ID

NP0005978

Secondary Accession Numbers

NP0137739

Natural Product Identification

Common Name

Glutinol

Provided By

NPAtlas

Description

Glutinol, also known as glutin-5-en-3b-ol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Glutinol is found in Acer mandshuricum, Artemisia igniaria, Artocarpus integer, Buddleja globosa, Clausena excavata, Croton gratissimus, Curio talinoides, Diospyros maritima, Diospyros sanza-minika, Dolichousnea longissima, Erythrophleum fordii, Euphorbia chamaesyce, Euphorbia cyparissias, Euphorbia maculata, Euphorbia piscatoria, Euphorbia portlandica, Ficus pumila, Ficus sarmentosa, Garcinia cantleyana, Hibiscus cannabinus, Maytenus salicifolia, Mundulea sericea, Phyllostachys edulis, Rhinacanthus nasutus, Rhododendron macrophyllum, Toxicodendron sylvestre, Saussurea medusa, Scoparia dulcis, Sideritis canariensis, Sideritis candicans, Sideritis ferrensis, Mallotus nudiflorus, Tripetalum cymosum, Usnea longissima, Vaccinium myrtillus, Vahlia capensis and Volkameria inermis. Glutinol was first documented in 2005 (PMID: 16102789). Based on a literature review very few articles have been published on glutinol (PMID: 20610397).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119023D          

 81 85  0  0  0  0            999 V2000
   -4.3557    2.9600    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.5485    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8641    1.7350   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    0.6973    1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8200   -0.0478    1.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2495   -0.9278    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144   -1.6263    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.9512    1.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8133    1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2500   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -2.2840   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9176   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664   -1.9829    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0150   -1.2404    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.2445    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1576   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0491   -0.2427   -1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4409   -0.1324   -1.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5945    0.7887   -0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8922    0.6226    0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.5511    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2713   -0.0986    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.9199    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.3422   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6920   -1.2420   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.8483   -1.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925    0.6338   -1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2048    0.0970   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    1.0581    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.1322   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4494    1.1080   -0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8810    3.5804   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    3.3709    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.8233    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    2.5442   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.9777   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    0.7838   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    1.3117    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    0.0034    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7871    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    0.5204    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.9502    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.0760   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.5782   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.9851    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.0327    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.3589    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.8762    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -3.0720   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.8969   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9933   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4645   -2.6256    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -2.6624   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -1.5416    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.3017   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4041   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.2902   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.2330   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -1.1285   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.8456   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    1.3598    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.0504    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.1733    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.4709    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.8635    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    2.3146    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    2.5949    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6809   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2751   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.2103   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8008   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.0334   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.5977   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0582   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6411    1.8113    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.6238    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.8096   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1145   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9669   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  2  1  0  0  0  0
 30  6  1  0  0  0  0
 28 10  1  0  0  0  0
 24 12  1  0  0  0  0
 21 15  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
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  1  0  0  0
 17 57  1  0  0  0  0
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 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
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 29 76  1  0  0  0  0
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 29 78  1  0  0  0  0
 30 79  1  6  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.3557    2.9600    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.5485    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8641    1.7350   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    0.6973    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -0.0478    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.9278    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144   -1.6263    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.9512    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8133    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2500   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -2.2840   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9176   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664   -1.9829    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.2404    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.2445    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1576   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0491   -0.2427   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -0.1324   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.7887   -0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6426    0.5511    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1318    1.9199    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.3422   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6925    0.6338   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.0970   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    1.0581    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.1322   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4494    1.1080   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    3.5804   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    3.3709    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.8233    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    2.5442   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7484    0.0034    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0712    0.5204    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1033   -2.5782   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.9851    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4144   -1.3589    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4191   -1.5416    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.3017   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4041   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.2902   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.2330   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -1.1285   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.8456   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    1.3598    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.0504    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.1733    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.4709    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.8635    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    2.3146    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    2.5949    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6809   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2751   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.2103   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8008   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.0334   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.5977   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0582   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.6994    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.8113    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.6238    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.8096   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1145   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9669   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 16 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 24 12  1  0
 21 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 31 80  1  0
 31 81  1  0
M  END


  Mrv1652307012119023D          

 81 85  0  0  0  0            999 V2000
   -4.3557    2.9600    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.5485    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8641    1.7350   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    0.6973    1.2619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8200   -0.0478    1.8474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2495   -0.9278    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144   -1.6263    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.9512    1.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8133    1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2500   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -2.2840   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9176   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664   -1.9829    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0150   -1.2404    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.2445    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1576   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0491   -0.2427   -1.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4409   -0.1324   -1.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5945    0.7887   -0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8922    0.6226    0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.5511    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2713   -0.0986    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.9199    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.3422   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6920   -1.2420   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.8483   -1.6874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6925    0.6338   -1.6399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2048    0.0970   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    1.0581    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.1322   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4494    1.1080   -0.7284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8810    3.5804   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    3.3709    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.8233    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    2.5442   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.9777   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    0.7838   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    1.3117    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    0.0034    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7871    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    0.5204    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.9502    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.0760   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.5782   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.9851    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.0327    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.3589    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.8762    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -3.0720   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.8969   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9933   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.0888    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -2.6256    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -2.6624   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -1.5416    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.3017   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4041   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.2902   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.2330   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -1.1285   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.8456   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    1.3598    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.0504    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.1733    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.4709    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.8635    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    2.3146    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    2.5949    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6809   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2751   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.2103   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8008   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.0334   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.5977   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0582   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.6994    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.8113    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.6238    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.8096   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1145   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9669   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  2  1  0  0  0  0
 30  6  1  0  0  0  0
 28 10  1  0  0  0  0
 24 12  1  0  0  0  0
 21 15  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
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
 20 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  6  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
HFSACQSILLSUII-ISSAZSKYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07589145083051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
7.403140834333334

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.408471039623986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705347672684683

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.90729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutinol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
   -4.3557    2.9600    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.5485    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8641    1.7350   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    0.6973    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -0.0478    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.9278    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144   -1.6263    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.9512    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8133    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2500   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -2.2840   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9176   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664   -1.9829    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.2404    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.2445    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1576   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0491   -0.2427   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -0.1324   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.7887   -0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8922    0.6226    0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.5511    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2713   -0.0986    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.9199    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.3422   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6920   -1.2420   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.8483   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.6338   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.0970   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    1.0581    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.1322   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4494    1.1080   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    3.5804   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    3.3709    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.8233    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    2.5442   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.9777   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    0.7838   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    1.3117    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    0.0034    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7871    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    0.5204    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.9502    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.0760   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.5782   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.9851    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.0327    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.3589    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.8762    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -3.0720   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.8969   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9933   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.0888    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -2.6256    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -2.6624   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -1.5416    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.3017   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4041   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.2902   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.2330   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -1.1285   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.8456   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    1.3598    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.0504    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.1733    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.4709    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.8635    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    2.3146    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    2.5949    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6809   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2751   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.2103   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8008   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.0334   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.5977   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0582   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.6994    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.8113    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.6238    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.8096   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1145   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9669   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  1
 21 23  1  0
 16 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 24 12  1  0
 21 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
 14 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  6
 31 80  1  0
 31 81  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      -4.356   2.960   0.684  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.579   1.549   0.097  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.864   1.735  -0.733  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.957   0.697   1.262  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.820  -0.048   1.847  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.249  -0.928   0.729  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.514  -1.626   0.177  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.404  -1.951   1.328  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.921  -1.813   1.214  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.492  -1.250  -0.145  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.863  -2.284  -1.125  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.960  -0.918  -0.048  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.866  -1.983   0.498  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.015  -1.240   1.105  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.508  -0.245   0.431  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.984   0.158  -0.871  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.049  -0.243  -1.874  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.441  -0.132  -1.322  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.595   0.789  -0.159  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.892   0.623   0.339  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.643   0.551   0.959  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.271  -0.099   2.166  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.132   1.920   1.425  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.614  -0.342  -1.242  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.692  -1.242  -2.443  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.773   0.848  -1.687  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.693   0.634  -1.640  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.205   0.097  -0.331  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.822   1.058   0.753  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.700  -0.132  -0.407  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.449   1.108  -0.728  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.881   3.580  -0.113  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.361   3.371   0.976  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.728   2.823   1.571  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.489   2.544  -0.349  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.547   1.978  -1.778  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.464   0.784  -0.725  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.417   1.312   2.092  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.748   0.003   0.951  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.242  -0.787   2.588  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.071   0.520   2.378  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.178  -1.950   0.979  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.958  -1.076  -0.643  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.103  -2.578  -0.276  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.716  -2.985   0.979  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.593  -2.033   2.446  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.414  -1.359   2.063  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.518  -2.876   1.191  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.560  -3.072  -0.698  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.070  -2.897  -1.324  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.358  -1.993  -2.045  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.984  -0.089   0.730  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.464  -2.626   1.267  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.236  -2.662  -0.318  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.419  -1.542   2.093  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.974   1.302  -0.920  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.952   0.404  -2.768  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.956  -1.290  -2.224  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.099   0.233  -2.137  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.856  -1.129  -1.032  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.555   1.846  -0.531  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.173   1.360   0.914  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.528  -0.050   2.988  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.490  -1.173   2.002  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.148   0.471   2.468  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.146   1.863   1.883  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.929   2.315   2.099  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.129   2.595   0.537  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.304  -0.681  -3.213  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.696  -1.275  -2.975  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.149  -2.210  -2.297  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.130   1.801  -1.199  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.042   1.033  -2.770  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.149   1.598  -1.952  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.946  -0.058  -2.497  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.050   1.699   0.507  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.641   1.811   0.958  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.627   0.624   1.738  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.802  -0.810  -1.313  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.801   1.115  -1.809  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.710   1.967  -0.750  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4   31                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7    8   30                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   12   28                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   13   24   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   13   15   55                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   24   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   21   61                                             
CONECT   20   19   62                                                       
CONECT   21   19   22   23   15                                             
CONECT   22   21   63   64   65                                             
CONECT   23   21   66   67   68                                             
CONECT   24   16   25   26   12                                             
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   72   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   27   29   30   10                                             
CONECT   29   28   76   77   78                                             
CONECT   30   28   31    6   79                                             
CONECT   31   30    2   80   81                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

RDKit          3D

81 85  0  0  0  0  0  0  0  0999 V2000
   -4.3557    2.9600    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.5485    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8641    1.7350   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575    0.6973    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -0.0478    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -0.9278    0.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144   -1.6263    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.9512    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.8133    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2500   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8633   -2.2840   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -0.9176   -0.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8664   -1.9829    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.2404    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.2445    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    0.1576   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0491   -0.2427   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409   -0.1324   -1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945    0.7887   -0.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8922    0.6226    0.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.5511    0.9589 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2713   -0.0986    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    1.9199    1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -0.3422   -1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6920   -1.2420   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729    0.8483   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.6338   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    0.0970   -0.3306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8218    1.0581    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -0.1322   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4494    1.1080   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    3.5804   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605    3.3709    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    2.8233    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891    2.5442   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472    1.9777   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    0.7838   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4169    1.3117    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484    0.0034    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.7871    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    0.5204    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -1.9502    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -1.0760   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.5782   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -2.9851    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -2.0327    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4144   -1.3589    2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.8762    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -3.0720   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.8969   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.9933   -2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.0888    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -2.6256    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -2.6624   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -1.5416    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.3017   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    0.4041   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -1.2902   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.2330   -2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -1.1285   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.8456   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1729    1.3598    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277   -0.0504    2.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   -1.1733    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    0.4709    2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    1.8635    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    2.3146    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    2.5949    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.6809   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -1.2751   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -2.2103   -2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296    1.8008   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.0334   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    1.5977   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0582   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    1.6994    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    1.8113    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    0.6238    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.8096   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    1.1145   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    1.9669   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
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 21 23  1  0
 16 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31  2  1  0
 30  6  1  0
 28 10  1  0
 24 12  1  0
 21 15  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
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 12 52  1  1
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 18 59  1  0
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 25 71  1  0
 26 72  1  0
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 29 78  1  0
 30 79  1  6
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3beta-Hydroxy-d:b-friedoolean-5-ene	ChEBI
3beta-Hydroxyglutin-5-ene	ChEBI
Glutin-5-en-3beta-ol	ChEBI
3b-Hydroxy-d:b-friedoolean-5-ene	Generator
3Β-hydroxy-d:b-friedoolean-5-ene	Generator
3b-Hydroxyglutin-5-ene	Generator
3Β-hydroxyglutin-5-ene	Generator
Glutin-5-en-3b-ol	Generator
Glutin-5-en-3β-ol	Generator

Chemical Formula

C₃₀H₅₀O

Average Mass

426.7290 Da

Monoisotopic Mass

426.38617 Da

IUPAC Name

(3S,6aS,6bR,8aR,12aR,12bS,14aR,14bS)-4,4,6b,8a,11,11,12b,14a-octamethyl-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

Traditional Name

glutinol

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

InChI Identifier

InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1

InChI Key

HFSACQSILLSUII-ISSAZSKYSA-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
Acer mandshuricum	LOTUS Database	35616633
Artemisia igniaria	LOTUS Database	35616633
Artocarpus champeden	LOTUS Database	35616633
Buddleja globosa	LOTUS Database	35616633
Clausena excavata	LOTUS Database	35616633
Croton gratissimus	LOTUS Database	35616633
Curio talinoides	LOTUS Database	35616633
Dalbergia sericea	KNApSAcK Database	22123792
Diospyros maritima	LOTUS Database	35616633
Diospyros sanza-minika	LOTUS Database	35616633
Dolichousnea longissima	LOTUS Database	35616633
Erythrophleum fordii	LOTUS Database	35616633
Euphorbia chamaesyce	LOTUS Database	35616633
Euphorbia cyparissias	LOTUS Database	35616633
Euphorbia maculata	LOTUS Database	35616633
Euphorbia piscatoria	LOTUS Database	35616633
Euphorbia portlandica	LOTUS Database	35616633
Euphorbia segetalis	KNApSAcK Database	22123792
Euphorbia supina Rafin	KNApSAcK Database	22123792
Ficus pumila	LOTUS Database	35616633
Ficus sarmentosa	LOTUS Database	35616633
Garcinia cantleyana	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Kalanchoe daigremontiana	KNApSAcK Database	22123792
Kalanchoe spathulata	KNApSAcK Database	22123792
Maytenus salicifolia	LOTUS Database	35616633
Mundulea sericea	LOTUS Database	35616633
Phyllostachys edulis	LOTUS Database	35616633
Rhinacanthus nasutus	LOTUS Database	35616633
Rhododendron macrophyllum	LOTUS Database	35616633
Rhus sylvestris	LOTUS Database	35616633
Saussurea medusa	LOTUS Database	35616633
Scoparia dulcis	LOTUS Database	35616633
Sideritis canariensis	LOTUS Database	35616633
Sideritis candicans	LOTUS Database	35616633
Sideritis ferrensis	LOTUS Database	35616633
Spiraea formosana	KNApSAcK Database	22123792
Syzygium formosanum	KNApSAcK Database	22123792
Trewia nudiflora	LOTUS Database	35616633
Tripetalum cymosum	LOTUS Database	35616633
Usnea longissima	NPAtlas	16102789
Uvaria scheffleri	KNApSAcK Database	22123792
Vaccinium myrtillus	LOTUS Database	35616633
Vahlia capensis	LOTUS Database	35616633
Volkameria inermis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:63462 )
pentacyclic triterpenoid (CHEBI:63462 )

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	7.45	ALOGPS
logP	7.4	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.41	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.91 m³·mol⁻¹	ChemAxon
Polarizability	54.08 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

NPA009779

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9932254

PDB ID

Not Available

ChEBI ID

63462

Good Scents ID

Not Available

References

General References

Choudhary MI, Azizuddin, Jalil S, Atta-ur-Rahman: Bioactive phenolic compounds from a medicinal lichen, Usnea longissima. Phytochemistry. 2005 Oct;66(19):2346-50. doi: 10.1016/j.phytochem.2005.06.023. [PubMed:16102789 ]
Wang Z, Yeats T, Han H, Jetter R: Cloning and characterization of oxidosqualene cyclases from Kalanchoe daigremontiana: enzymes catalyzing up to 10 rearrangement steps yielding friedelin and other triterpenoids. J Biol Chem. 2010 Sep 24;285(39):29703-12. doi: 10.1074/jbc.M109.098871. Epub 2010 Jul 7. [PubMed:20610397 ]

Showing NP-Card for Glutinol (NP0005978)

MOL for NP0005978 (Glutinol)

3D MOL for NP0005978 (Glutinol)

3D SDF for NP0005978 (Glutinol)

3D-SDF for NP0005978 (Glutinol)

PDB for NP0005978 (Glutinol)

3D PDB for NP0005978 (Glutinol)

SMILES for NP0005978 (Glutinol)

INCHI for NP0005978 (Glutinol)

Structure for NP0005978 (Glutinol)

3D Structure for NP0005978 (Glutinol)