NP-MRD: Showing NP-Card for Phaeoside (NP0005585)

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Record Information

Version

2.0

Created at

2020-12-09 02:48:01 UTC

Updated at

2021-07-15 16:52:25 UTC

NP-MRD ID

NP0005585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaeoside

Provided By

NPAtlas

Description

Phaeoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Phaeoside is found in Phaeosphaeria sp. L487. Phaeoside was first documented in 2004 (PMID: 15564689). Based on a literature review very few articles have been published on Phaeoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

 77 80  0  0  0  0            999 V2000
   -5.6131    2.9573    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.9005    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.0643   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0558    2.4356   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.5893   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4532    1.8046   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7948    0.3659   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9769    0.0642    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910    0.6242    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3803    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3775   -2.3910    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2201   -1.9289   -0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9913   -0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9834   -4.0597   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -3.6737    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -2.4793   -1.6999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6052   -1.0559   -2.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5769   -0.2596   -0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703   -0.6661   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.3516   -0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7853   -0.1187   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.8632   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7645    0.2566   -2.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6952    1.2645   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    1.2947    0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    0.2216    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.6493    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0106    1.6424    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.6824    1.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.3166    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5911   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -0.7304    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.7434    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    3.5460    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    2.4037    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    3.4679    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    2.2425   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.7333   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    3.4515   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.6751   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    3.6476   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7175    2.1130   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.1720   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.1498    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7499   -1.5947    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.5770    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6291   -3.5329   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -4.7684   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -4.7353    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2655    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.7635    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.4792   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -3.0893   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.8854   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.7106   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.7634   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    1.2708   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    1.7134   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.5581   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.1120   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.8783   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    2.1433   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -0.2436    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7047    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.8397    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2289    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4091    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.0082    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.2490    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.5389    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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  6  0  0  0
 13 15  1  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33  3  1  0  0  0  0
 31  7  1  0  0  0  0
 31 12  1  0  0  0  0
 29 20  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 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
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
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 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
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 14 53  1  0  0  0  0
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 16 59  1  0  0  0  0
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 17 61  1  0  0  0  0
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 32 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6131    2.9573    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.9005    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8910    0.6242    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3803    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -2.3910    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -1.9289   -0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8525   -2.4793   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7853   -0.1187   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6722    2.2425   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1577   -3.7635    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2712   -0.8854   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7542    0.7634   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    1.2708   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    1.7134   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.5581   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.1120   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.8783   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    2.1433   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -0.2436    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7047    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.8397    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2289    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4091    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.0082    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.2490    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.5389    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  1
  8 33  1  0
 33  3  1  0
 31  7  1  0
 31 12  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  6
 20 64  1  6
 22 65  1  6
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
M  END


  Mrv1652307012118033D          

 77 80  0  0  0  0            999 V2000
   -5.6131    2.9573    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.9005    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.0643   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0558    2.4356   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.5893   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4532    1.8046   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7948    0.3659   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9769    0.0642    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910    0.6242    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3803    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3775   -2.3910    0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2201   -1.9289   -0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9913   -0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9834   -4.0597   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -3.6737    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -2.4793   -1.6999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6052   -1.0559   -2.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5769   -0.2596   -0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703   -0.6661   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.3516   -0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7853   -0.1187   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.8632   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7645    0.2566   -2.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6952    1.2645   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    1.2947    0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    0.2216    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.6493    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0106    1.6424    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.6824    1.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.3166    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5911   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -0.7304    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.7434    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    3.5460    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    2.4037    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    3.4679    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    2.2425   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.7333   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    3.4515   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.6751   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    3.6476   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    2.1891    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.1130   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.1720   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.1498    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.5317    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.7884    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.5947    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.5770    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.9564    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -3.2250   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.6810   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -4.5960   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -3.5329   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -4.7684   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -4.7353    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2655    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.7635    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.4792   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -3.0893   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.8854   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.7106   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.7634   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    1.2708   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    1.7134   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.5581   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.1120   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.8783   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    2.1433   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -0.2436    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7047    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.8397    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2289    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4091    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.0082    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.2490    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.5389    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  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  6  0  0  0
 13 15  1  0  0  0  0
 13 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33  3  1  0  0  0  0
 31  7  1  0  0  0  0
 31 12  1  0  0  0  0
 29 20  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 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
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  6  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  6  0  0  0
 20 64  1  6  0  0  0
 22 65  1  6  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  6  0  0  0
 26 70  1  0  0  0  0
 27 71  1  6  0  0  0
 28 72  1  0  0  0  0
 29 73  1  1  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]23C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O7/c1-7-24(4)12-8-17-25(5,33-24)13-9-16-23(2,3)11-10-18(26(16,17)6)32-22-21(30)20(29)19(28)15(14-27)31-22/h7,15-22,27-30H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19+,20+,21-,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
IQPDQUKPQATWOQ-BNHKDCJOSA-N

> <FORMULA>
C26H44O7

> <MOLECULAR_WEIGHT>
468.631

> <EXACT_MASS>
468.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.990331220170376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(3R,4aS,6aR,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.496915048666665

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200085038878665

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210548438982325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440501187

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
123.40160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(3R,4aS,6aR,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6131    2.9573    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.9005    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.0643   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0558    2.4356   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.5893   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    1.8046   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.3659   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9769    0.0642    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910    0.6242    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3803    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -2.3910    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -1.9289   -0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9913   -0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9834   -4.0597   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -3.6737    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -2.4793   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.0559   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.2596   -0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703   -0.6661   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.3516   -0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7853   -0.1187   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.8632   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7645    0.2566   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.2645   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    1.2947    0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    0.2216    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.6493    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0106    1.6424    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.6824    1.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.3166    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5911   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -0.7304    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.7434    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    3.5460    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    2.4037    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    3.4679    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    2.2425   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249    1.7333   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229    3.4515   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    2.6751   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    3.6476   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    2.1891    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.1130   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    0.1720   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -0.1498    2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.5317    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    0.7884    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7499   -1.5947    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.5770    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -2.9564    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -3.2250   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -1.6810   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145   -4.5960   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -3.5329   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -4.7684   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -4.7353    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -3.2655    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.7635    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476   -2.4792   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922   -3.0893   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.8854   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.7106   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.7634   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    1.2708   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    1.7134   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.5581   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -0.1120   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.8783   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0187    2.1433   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -0.2436    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7047    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.8397    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998   -0.2289    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.4091    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -1.0082    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.2490    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.5389    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  1
  8 33  1  0
 33  3  1  0
 31  7  1  0
 31 12  1  0
 29 20  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 14 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  6
 20 64  1  6
 22 65  1  6
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  6
 26 70  1  0
 27 71  1  6
 28 72  1  0
 29 73  1  1
 30 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  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      -5.613   2.957   1.470  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.359   2.901   1.077  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.971   2.064  -0.121  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.056   2.436  -1.158  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.692   2.589  -0.631  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.453   1.805  -0.203  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.795   0.366  -0.222  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.977   0.064   0.630  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.891   0.624   2.044  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.381  -1.380   0.680  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.377  -2.391   0.339  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.220  -1.929  -0.495  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.240  -2.991  -0.769  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.983  -4.060  -1.593  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.400  -3.674   0.363  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.853  -2.479  -1.700  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.605  -1.056  -2.109  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.577  -0.260  -0.791  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.770  -0.666  -0.145  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.721   0.352  -0.125  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.785  -0.119  -0.904  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.699   0.863  -1.197  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.765   0.257  -2.085  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.695   1.264  -2.380  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.366   1.295   0.097  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.137   0.222   0.564  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.364   1.649   1.145  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.011   1.642   2.396  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.225   0.682   1.236  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.225   1.317   1.996  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.646  -0.591  -0.028  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.246  -0.730   1.435  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.080   0.743   0.063  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.903   3.546   2.318  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.362   2.404   0.934  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.624   3.468   1.634  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.672   2.243  -2.189  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.925   1.733  -1.043  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.423   3.451  -1.010  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.744   2.675  -1.756  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.528   3.648  -0.294  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.015   2.189   0.735  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.718   2.113  -0.996  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.147   0.172  -1.286  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.519  -0.150   2.775  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.315   1.532   2.146  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.948   0.788   2.418  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.750  -1.595   1.730  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.320  -1.577   0.074  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.022  -2.956   1.251  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.849  -3.225  -0.271  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.685  -1.681  -1.503  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.215  -4.596  -2.192  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.629  -3.533  -2.324  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.510  -4.768  -0.961  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.646  -4.735   0.055  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.414  -3.265   0.653  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.158  -3.764   1.291  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.848  -2.479  -1.164  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.992  -3.089  -2.589  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.271  -0.885  -2.727  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.554  -0.711  -2.616  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.754   0.763  -1.087  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.330   1.271  -0.624  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.242   1.713  -1.728  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.305  -0.558  -1.537  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.363  -0.112  -3.034  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.225   1.878  -3.017  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.019   2.143  -0.137  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.649  -0.244   1.303  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.015   2.705   0.985  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.795   0.840   2.920  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.600  -0.229   1.744  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.496   1.409   2.937  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.849  -1.008   1.493  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.303   0.249   1.951  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.757  -1.539   1.956  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5   33                                             
CONECT    4    3   37   38   39                                             
CONECT    5    3    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   31   44                                             
CONECT    8    7    9   10   33                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11   48   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   31   52                                             
CONECT   13   12   14   15   16                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   56   57   58                                             
CONECT   16   13   17   59   60                                             
CONECT   17   16   18   61   62                                             
CONECT   18   17   19   31   63                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   29   64                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25   65                                             
CONECT   23   22   24   66   67                                             
CONECT   24   23   68                                                       
CONECT   25   22   26   27   69                                             
CONECT   26   25   70                                                       
CONECT   27   25   28   29   71                                             
CONECT   28   27   72                                                       
CONECT   29   27   30   20   73                                             
CONECT   30   29   74                                                       
CONECT   31   18   32    7   12                                             
CONECT   32   31   75   76   77                                             
CONECT   33    8    3                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6131    2.9573    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    2.9005    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    2.0643   -0.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0558    2.4356   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.5893   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    1.8046   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.3659   -0.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9769    0.0642    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910    0.6242    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -1.3803    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -2.3910    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -1.9289   -0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2400   -2.9913   -0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9834   -4.0597   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -3.6737    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -2.4793   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.0559   -2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.2596   -0.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703   -0.6661   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    0.3516   -0.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7853   -0.1187   -0.9044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.8632   -1.1969 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7645    0.2566   -2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.2645   -2.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    1.2947    0.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    0.2216    0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.6493    1.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0106    1.6424    2.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.6824    1.2361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.3166    1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5911   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2463   -0.7304    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    0.7434    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    3.5460    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3617    2.4037    0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9922   -3.0893   -2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -0.8854   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535   -0.7106   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    0.7634   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6489   -0.2436    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    2.7047    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7573   -1.5389    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1alpha-Hydroxy-ent-13-epi-manoyl oxide 1-O-beta-D-galactopyranoside	MeSH
1-Hydroxy-13-manoyl oxide 1-O-galactopyranoside	MeSH

Chemical Formula

C₂₆H₄₄O₇

Average Mass

468.6310 Da

Monoisotopic Mass

468.30870 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-{[(3R,4aS,6aR,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6R)-2-{[(3R,4aS,6aR,10S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-10-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC[C@@H]21)C=C

InChI Identifier

InChI=1S/C26H44O7/c1-7-24(4)12-8-17-25(5,33-24)13-9-16-23(2,3)11-10-18(26(16,17)6)32-22-21(30)20(29)19(28)15(14-27)31-22/h7,15-22,27-30H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19+,20+,21-,22+,24+,25+,26-/m1/s1

InChI Key

IQPDQUKPQATWOQ-BNHKDCJOSA-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
Nymphaea odorata	KNApSAcK Database	22123792
Phaeosphaeria sp. L487	NPAtlas	15564689

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
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Monosaccharide
Pyran
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.45	ALOGPS
logP	2.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.4 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001271

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044971

Chemspider ID

28282349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583441

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kenmoku H, Sugai T, Yajima H, Sassa T: Phaeoside, a novel galactoside of hydroxymanoyl oxide from the gibberellin A1-producing Phaeosphaeria sp. L487. Biosci Biotechnol Biochem. 2004 Nov;68(11):2418-20. doi: 10.1271/bbb.68.2418. [PubMed:15564689 ]

Showing NP-Card for Phaeoside (NP0005585)

MOL for NP0005585 (Phaeoside)

3D MOL for NP0005585 (Phaeoside)

3D SDF for NP0005585 (Phaeoside)

3D-SDF for NP0005585 (Phaeoside)

PDB for NP0005585 (Phaeoside)

3D PDB for NP0005585 (Phaeoside)

SMILES for NP0005585 (Phaeoside)

INCHI for NP0005585 (Phaeoside)

Structure for NP0005585 (Phaeoside)

3D Structure for NP0005585 (Phaeoside)