NP-MRD: Showing NP-Card for Brassicasterol (NP0023288)

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Record Information

Version

2.0

Created at

2021-01-06 08:23:32 UTC

Updated at

2021-07-15 17:41:21 UTC

NP-MRD ID

NP0023288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brassicasterol

Provided By

NPAtlas

Description

Brassicasterol is found in Ageratina conyzoides, Alitta succinea, Allium obliquum , Alstroemeria aurea, Amelanchier canadensis, Amphilectus fucorum, Aplysina fistularis, Arabidopsis thaliana, Aspergillus oryzae, Aureoumbra lagunensis, Axinella aruensis, Axinella cannabina, Baccharoides anthelmintica, Brassica rapa L. , Bugula neritina, Caulerpa prolifera, Chloromorum toxicum, Choisya ternata, Chorisia insignis, Chorisia speciosa, Cinachyrella alloclada, Cladonia gonecha, Cladophora vagabunda, Claviceps fusiformis, Claviceps purpurea , Clerodendrum chinense, Costus tonkinensis, Cystoseira barbata, Cyttaria johowii, Dolichospermum solitarium, Dragmacidon lunaecharta, Duttaphrynus melanostictus, Dysidea fragilis, Echinometra lucunter, Eryngium foetidum, Eutreptia viridis, Genera protomyces, Gleichenia japonica, Gnomonia leptostyla, Halocynthia aurantium, Helianthus annuus, Hydrodictyon reticulatum, Hymeniacidon perlevis, Ihlea racovitzai, Kalanchoe petitiana, Lepidium meyenii, Lepidozia reptans, Leptogorgia viminalis, Mannia fragrans, Mirabilis jalapa, Monteverdia ilicifolia, Nervilia plicata, Nicotiana tabacum, Palythoa caribaeorum, Petrosia ficiformis, Petrosia weinbergi, Phallusia nigra, Phyllidiella pustulosa, Posidonia oceanica , Prorocentrum balticum, Protomyces sp., Pyrocystis lunula, Quercus ilex, Rhodobryum roseum, Rissoella verruculosa, Salpa thompsoni, Sargassum filipendula, Schleichera trijuga , Setaria italica, Stereocaulon azoreum, Stereocaulon tomentosum, Taphrina sp., Terfezia sp., Trichophyton rubrum, Tuber bramale, Tuber brumale, Tuber indicum, Ulva rigida, Vanilla planifolia, Verongula gigantea, Veronica officinalis , Veronica orchidea, Veronica teucrium, Volkameria inermis and Zea mays. Brassicasterol was first documented in 1996 (PMID: 8910974). Based on a literature review very few articles have been published on (1S,2R,5S,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

 75 78  0  0  0  0            999 V2000
   -5.6813   -1.6354    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.4781    0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0353   -0.7937    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.7308   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9604    1.9366    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.9993    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.9947   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.2477    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585    1.6738    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0683   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273   -0.2660   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -0.6485   -1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5943   -1.0184   -0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0116   -1.3826   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6807   -1.4930   -1.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9702   -0.8444   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.3087   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.3468   -1.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9423   -0.5019   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7979    0.2303    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -1.5802    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2222   -1.0294    1.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1444   -0.2786    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3025    1.1825    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.7895    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223    0.2793    1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5148   -0.0272    1.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0839    0.2160    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5665    1.4913   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -2.5661    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.4474   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.7533    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   -0.3119    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617   -1.8695    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7740   -0.2201    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1290   -0.6246   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.5066   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    2.2940    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0255    1.7197    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    2.7637   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.1889    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.7870   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.1503   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    2.3474    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    2.3465    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.8616    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.8021    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5895   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0932   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.2593   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.5000   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8238   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.5061   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1104   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.5696   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.7891   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3937   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2875   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -1.0349   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.1710    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -1.9824    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.4285   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.4187    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.8513    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.3805    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.8952    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.3608    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.5682    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.3240    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2829    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1078    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.5985    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.4441   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.8240   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.2806    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 10  1  0  0  0  0
 28 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 17  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  1  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  1  0  0  0
 14 53  1  1  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  1  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.6813   -1.6354    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.4781    0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0353   -0.7937    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.7308   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9604    1.9366    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.9993    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.9947   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.2477    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585    1.6738    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0683   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273   -0.2660   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6485   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -1.0184   -0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0116   -1.3826   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6807   -1.4930   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.8444   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.3087   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.3468   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.5019   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7979    0.2303    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -1.5802    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.0294    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -0.2786    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3025    1.1825    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.7895    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223    0.2793    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.0272    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.2160    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5665    1.4913   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -2.5661    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.4474   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.7533    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   -0.3119    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617   -1.8695    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7740   -0.2201    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1290   -0.6246   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.5066   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    2.2940    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0255    1.7197    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    2.7637   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.1889    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.7870   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.1503   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    2.3474    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    2.3465    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.8616    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.8021    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5895   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0932   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.2593   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.5000   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8238   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.5061   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1104   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.5696   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.7891   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3937   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2875   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -1.0349   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.1710    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -1.9824    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.4285   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.4187    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.8513    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.3805    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.8952    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.3608    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.5682    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.3240    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2829    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5949    1.4441   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.8240   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.2806    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
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 23 24  1  1
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
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  1 30  1  0
  1 31  1  0
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  2 33  1  1
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  3 36  1  0
  4 37  1  6
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  8 43  1  6
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 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END


  Mrv1652306242105413D          

 75 78  0  0  0  0            999 V2000
   -5.6813   -1.6354    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.4781    0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0859    0.7308   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9604    1.9366    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.9993    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.9947   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.2477    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585    1.6738    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0683   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273   -0.2660   -1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1244   -0.6485   -1.8893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5943   -1.0184   -0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0116   -1.3826   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6807   -1.4930   -1.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9702   -0.8444   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.3087   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9423   -0.5019   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7979    0.2303    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -1.5802    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2222   -1.0294    1.3491 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1444   -0.2786    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3025    1.1825    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.7895    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223    0.2793    1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5148   -0.0272    1.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0839    0.2160    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5665    1.4913   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -2.5661    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.4474   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.7533    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   -0.3119    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617   -1.8695    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6231    2.7637   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0522    2.3465    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.8616    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6541    0.5895   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0932   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0387   -1.5000   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8238   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0161   -1.1104   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4505   -0.7891   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3937   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2875   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -1.0349   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.1710    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -1.9824    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.4285   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.4187    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.8513    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.3805    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.8952    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.3608    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.5682    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1144    1.2829    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1078    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0878    1.8240   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.2806    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 14  1  0  0  0  0
 23 17  1  0  0  0  0
  1 30  1  0  0  0  0
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  2 33  1  1  0  0  0
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  3 35  1  0  0  0  0
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  4 37  1  6  0  0  0
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  8 43  1  6  0  0  0
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 15 55  1  0  0  0  0
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 19 59  1  6  0  0  0
 20 60  1  0  0  0  0
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 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
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 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  1  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23+,24+,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
OILXMJHPFNGGTO-KDISEMKTSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.675

> <EXACT_MASS>
398.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.13093862535075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
7.037986470333335

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.28169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.6813   -1.6354    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.4781    0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0353   -0.7937    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.7308   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9604    1.9366    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.9993    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.9947   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.2477    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585    1.6738    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0683   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273   -0.2660   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6485   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -1.0184   -0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0116   -1.3826   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3076   -1.5802    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.0294    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -0.2786    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3025    1.1825    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.7895    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5665    1.4913   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -2.5661    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2617   -1.8695    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1290   -0.6246   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.5066   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0255    1.7197    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    2.7637   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.1889    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.7870   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.1503   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    2.3474    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    2.3465    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.8616    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.8021    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5895   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0932   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.2593   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.5000   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8238   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.5061   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1104   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.5696   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.7891   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3937   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2875   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -1.0349   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.1710    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -1.9824    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.4285   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.4187    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.8513    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.3805    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.8952    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.3608    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.5682    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.3240    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2829    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1078    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.5985    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.4441   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.8240   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.2806    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.681  -1.635   0.316  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.622  -0.478   0.630  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.035  -0.794   0.228  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.086   0.731  -0.101  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.960   1.937   0.153  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.709   0.999   0.481  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.641   0.995  -0.291  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.237   1.248   0.176  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.159   1.674   1.609  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.365   0.068  -0.075  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.327  -0.266  -1.581  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.124  -0.649  -1.889  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.594  -1.018  -0.518  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.012  -1.383  -0.329  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.681  -1.493  -1.658  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.970  -0.844  -1.833  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.604  -0.309  -0.839  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   0.347  -1.100  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.942  -0.502  -0.326  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.798   0.230   0.464  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.308  -1.580   0.488  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.222  -1.029   1.349  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.144  -0.279   0.548  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.303   1.183   0.993  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.767  -0.790   0.793  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.022   0.279   1.571  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.515  -0.027   1.616  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.084   0.216   0.218  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.567   1.491  -0.402  0.00  0.00           C+0
HETATM   30  H   UNK     0      -6.263  -2.566   0.233  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.157  -1.447  -0.654  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.896  -1.753   1.077  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.568  -0.312   1.729  0.00  0.00           H+0
HETATM   34  H   UNK     0      -8.262  -1.869   0.398  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.774  -0.220   0.809  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.129  -0.625  -0.857  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.976   0.507  -1.175  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.736   2.294   1.200  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.025   1.720   0.088  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.623   2.764  -0.507  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.595   1.189   1.538  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.830   0.787  -1.350  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.919   2.150  -0.424  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.295   2.347   1.815  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.052   2.346   1.836  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.256   0.862   2.349  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.776  -0.802   0.483  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.654   0.590  -2.178  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.022  -1.093  -1.727  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.588   0.259  -2.318  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.039  -1.500  -2.593  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.135  -1.824  -0.183  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.930  -2.506  -0.046  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.016  -1.110  -2.472  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.855  -2.570  -1.995  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.450  -0.789  -2.830  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.966   1.394  -0.819  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.189   0.288  -2.182  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.611  -1.035  -1.071  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.886   1.171   0.204  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.085  -1.982   1.167  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.987  -2.429  -0.147  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.673  -0.419   2.138  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.669  -1.851   1.891  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.411   1.381   1.096  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.947   1.895   0.230  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.922   1.361   2.015  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.918  -1.568   1.620  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.315   0.324   2.646  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.114   1.283   1.157  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.419  -1.108   1.865  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.106   0.599   2.398  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.595   1.444  -0.801  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.088   1.824  -1.221  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.564   2.281   0.371  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4   33                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2    5    6   37                                             
CONECT    5    4   38   39   40                                             
CONECT    6    4    7   41                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   10   43                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   28   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   28   52                                             
CONECT   14   13   15   25   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   56                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   57   58                                             
CONECT   19   18   20   21   59                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   61   62                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   25   17                                             
CONECT   24   23   65   66   67                                             
CONECT   25   23   26   14   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   10   13                                             
CONECT   29   28   73   74   75                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -5.6813   -1.6354    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   -0.4781    0.6302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0353   -0.7937    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.7308   -0.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9604    1.9366    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    0.9993    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    0.9947   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    1.2477    0.1764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1585    1.6738    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.0683   -0.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3273   -0.2660   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6485   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -1.0184   -0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0116   -1.3826   -0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6807   -1.4930   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -0.8444   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -0.3087   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.3468   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   -0.5019   -0.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7979    0.2303    0.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -1.5802    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.0294    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -0.2786    0.5483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3025    1.1825    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671   -0.7895    0.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0223    0.2793    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.0272    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.2160    0.2179 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5665    1.4913   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2634   -2.5661    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -1.4474   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.7533    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   -0.3119    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2617   -1.8695    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7740   -0.2201    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1290   -0.6246   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.5066   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357    2.2940    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0255    1.7197    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6231    2.7637   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    1.1889    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.7870   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.1503   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    2.3474    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    2.3465    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.8616    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.8021    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    0.5895   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -1.0932   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    0.2593   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.5000   -2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.8238   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.5061   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -1.1104   -2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -2.5696   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -0.7891   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    1.3937   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894    0.2875   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -1.0349   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.1710    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -1.9824    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -2.4285   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6735   -0.4187    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -1.8513    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.3805    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468    1.8952    0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    1.3608    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.5682    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.3240    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.2829    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194   -1.1078    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.5985    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.4441   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.8240   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.2806    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  1
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  1
 14 53  1  1
 15 54  1  0
 15 55  1  0
 16 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  6
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O

Average Mass

398.6750 Da

Monoisotopic Mass

398.35487 Da

IUPAC Name

(1S,2R,5S,10R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2R,5S,10R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24+,25-,26-,27-,28+/m0/s1

InChI Key

OILXMJHPFNGGTO-KDISEMKTSA-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
Abelmoschus esculentus	FooDB	FooDB
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Ageratina conyzoides	Plant	KNApSAcK
Alitta succinea	LOTUS Database	35616633
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium obliquum	Plant	KNApSAcK
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Alstroemeria aurantiaca	LOTUS Database	35616633
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Amelanchier canadensis	LOTUS Database	35616633
Amphilectus fucorum	LOTUS Database	35616633
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anethum graveolens	FooDB	PHYTOHUB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anser anser	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Aplysina fistularis	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Aspergillus oryzae	Fungi	KNApSAcK
Attalea speciosa	FooDB	FooDB
Aureoumbra lagunensis	Chromalveolata	KNApSAcK
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Averrhoa carambola	FooDB	FooDB
Axinella aruensis	LOTUS Database	35616633
Axinella cannabina	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Bison bison	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	KNAPSACK
Brassica napus var. napus	FooDB	USDA
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	PHYTOHUB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	PHYTOHUB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	PHYTOHUB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	KNAPSACK
Brassica rapa L.	Plant	KNApSAcK
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Bugula neritina	LOTUS Database	35616633
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Capsicum annuum	FooDB	PHYTOHUB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Caulerpa prolifera	LOTUS Database	35616633
Ceratonia siliqua	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chloromorum toxicum	-	KNApSAcK
Choisya ternata	LOTUS Database	35616633
Chorisia insignis	-	KNApSAcK
Chorisia speciosa	-	KNApSAcK
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinachyrella alloclada	LOTUS Database	35616633
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cladonia gonecha	Fungi	KNApSAcK
Cladophora vagabunda	LOTUS Database	35616633
Claviceps fusiformis	Fungi	KNApSAcK
Claviceps purpurea	Fungi	KNApSAcK
Clerodendrum chinense	LOTUS Database	35616633
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Costus tonkinensis	LOTUS Database	35616633
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Cystoseira barbata	LOTUS Database	35616633
Cyttaria johowii	LOTUS Database	35616633
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dolichospermum solitarium	LOTUS Database	35616633
Dragmacidon lunaecharta	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Duttaphrynus melanostictus	LOTUS Database	35616633
Dysidea fragilis	LOTUS Database	35616633
Dysphania ambrosioides	FooDB	FooDB
Echinometra lucunter	LOTUS Database	35616633
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Equus caballus	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eryngium foetidum	LOTUS Database	35616633
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Eutreptia viridis	LOTUS Database	35616633
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Genera protomyces	-	KNApSAcK
Ginkgo biloba	FooDB	FooDB
Gleichenia japonica	LOTUS Database	35616633
Glycine max	FooDB	FooDB
Gnomonia leptostyla	Fungi	KNApSAcK
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Halocynthia aurantium	LOTUS Database	35616633
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hydrodictyon reticulatum	LOTUS Database	35616633
Hymeniacidon perlevis	LOTUS Database	35616633
Hyssopus officinalis L.	FooDB	FooDB
Ihlea racovitzai	LOTUS Database	35616633
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Kalanchoe petitiana	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium meyenii	LOTUS Database	35616633
Lepidium sativum	FooDB	FooDB
Lepidozia reptans	LOTUS Database	35616633
Leporidae	FooDB	FooDB
Leptogorgia viminalis	LOTUS Database	35616633
Lepus timidus	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	PHYTOHUB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Mannia fragrans	LOTUS Database	35616633
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	PHYTOHUB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Mirabilis jalapa	LOTUS Database	35616633
Momordica charantia	FooDB	FooDB
Monteverdia ilicifolia	LOTUS Database	35616633
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Nervilia plicata	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Ovis aries	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Palythoa caribaeorum	LOTUS Database	35616633
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	PHYTOHUB
Petrosia ficiformis	LOTUS Database	35616633
Petrosia weinbergi	LOTUS Database	35616633
Phallusia nigra	LOTUS Database	35616633
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Photinia melanocarpa	FooDB	FooDB
Phyllidiella pustulosa	LOTUS Database	35616633
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Posidonia oceanica	Plant	KNApSAcK
Pouteria sapota	FooDB	FooDB
Prorocentrum balticum	LOTUS Database	35616633
Protomyces sp.	Fungi	KNApSAcK
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	PHYTOHUB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrocystis lunula	LOTUS Database	35616633
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Quercus ilex	LOTUS Database	35616633
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Rhodobryum roseum	LOTUS Database	35616633
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rissoella verruculosa	LOTUS Database	35616633
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salpa thompsoni	LOTUS Database	35616633
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Sargassum filipendula	LOTUS Database	35616633
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Schleichera trijuga	Plant	KNApSAcK
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Setaria italica	LOTUS Database	35616633
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	PHYTOHUB
Stereocaulon azoreum	LOTUS Database	35616633
Stereocaulon tomentosum	Fungi	KNApSAcK
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taphrina sp.	Fungi	KNApSAcK
Taraxacum officinale	FooDB	FooDB
Terfezia sp.	Fungi	KNApSAcK
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trichophyton rubrum	Fungi	KNApSAcK
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Tuber bramale	-	KNApSAcK
Tuber brumale	LOTUS Database	35616633
Tuber indicum	NPAtlas	8910974
Typha angustifolia	FooDB	FooDB
Ulva rigida	LOTUS Database	35616633
Vaccinium	FooDB	PHYTOHUB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Vanilla planifolia Jacks.	LOTUS Database	35616633
Verbena officinalis	FooDB	FooDB
Verongula gigantea	LOTUS Database	35616633
Veronica officinalis	Plant	KNApSAcK
Veronica orchidea	Plant	KNApSAcK
Veronica teucrium	Plant	KNApSAcK
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Volkameria inermis	LOTUS Database	35616633
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.48	ALOGPS
logP	7.04	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	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	4	ChemAxon
Refractivity	126.28 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	4	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

NPA017774

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harki E, Klaebe A, Talou T, Dargent R: Identification and quantification of Tuber melanosporum Vitt. sterols. Steroids. 1996 Oct;61(10):609-12. doi: 10.1016/s0039-128x(96)00121-3. [PubMed:8910974 ]

Showing NP-Card for Brassicasterol (NP0023288)

MOL for NP0023288 (Brassicasterol)

3D MOL for NP0023288 (Brassicasterol)

3D SDF for NP0023288 (Brassicasterol)

3D-SDF for NP0023288 (Brassicasterol)

PDB for NP0023288 (Brassicasterol)

3D PDB for NP0023288 (Brassicasterol)

SMILES for NP0023288 (Brassicasterol)

INCHI for NP0023288 (Brassicasterol)

Structure for NP0023288 (Brassicasterol)

3D Structure for NP0023288 (Brassicasterol)