NP-MRD: Showing NP-Card for 12-O-Acetylfusicoccin (NP0066288)

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Record Information

Version

2.0

Created at

2022-04-28 10:33:47 UTC

Updated at

2022-04-28 10:33:47 UTC

NP-MRD ID

NP0066288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-O-Acetylfusicoccin

Description

(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 12-O-Acetylfusicoccin is found in Fusicoccum amygdali. Based on a literature review very few articles have been published on (2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-6-yl]propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212332D          

 51 54  0  0  1  0            999 V2000
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4682    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2213   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2988    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    3.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461    3.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.2590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2110    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8411    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8307    4.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0338    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    7.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6391    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  1  0  0  0
 25 24  1  6  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  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  6  0  0  0
 27 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
  5 44  1  6  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 45 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 51  1  6  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -4.9767    3.2403    4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    2.2300    3.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    1.5387    2.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9811    0.9820    2.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.6180    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    0.5676    2.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.3667    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232    0.0335   -0.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7816    0.6018   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.3611   -1.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5912    0.1182   -1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -0.4417   -0.5513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3543    0.3203    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.5403   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    2.4291   -1.1672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3998    2.8614   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    3.7095   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    3.5146    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    4.6477    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    4.6152    2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271    5.7587    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    1.9722    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    1.0510    2.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7896    0.7727    2.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.0495    4.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    0.7996    4.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597    1.5367    4.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.2121    1.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3392   -1.0181    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.9504    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -1.2609   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -2.0727   -0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0145   -4.1463    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4790   -2.3223   -1.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3921   -1.0502   -2.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8392   -0.4502   -3.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.9249   -2.3786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3726   -1.9269   -3.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696   -1.5611   -4.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -2.6069   -5.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -0.3638   -4.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7682   -1.1940   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8430    3.6349    3.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9489   -1.0668    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2219   -1.9372   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -3.1827   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870   -2.1243   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.5497   -3.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.0925   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269   -2.1773   -6.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5169   -3.1339   -4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -3.3628   -5.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -2.1277   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1761   -0.4253   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 50  1  0
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 41100  1  6
 42101  1  0
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 10 64  1  1
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  7 62  1  0
  4 55  1  0
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 50108  1  1
 51109  1  0
 45104  1  6
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 48106  1  0
 48107  1  0
 43102  1  1
 44103  1  0
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 30 84  1  0
 15 66  1  6
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 16 68  1  0
 16 69  1  0
 17 70  1  0
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 20 72  1  0
 20 73  1  0
 20 74  1  0
M  END


  Mrv1652304282212332D          

 51 54  0  0  1  0            999 V2000
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4682    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2213   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2988    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    3.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461    3.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.2590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2110    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8411    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8307    4.8423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0338    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4713    7.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    6.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6391    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  1  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  1  0  0  0
 25 24  1  6  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  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  6  0  0  0
 27 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
  5 44  1  6  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 45 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0066288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)C=C12)[C@H](C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1

> <INCHI_KEY>
CVFZKEUWSYMHJD-AOORPXESSA-N

> <FORMULA>
C38H58O13

> <MOLECULAR_WEIGHT>
722.869

> <EXACT_MASS>
722.387741928

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.44734961472774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.7953599376666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.129870553713268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246831296725253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2948082528675293

> <JCHEM_POLAR_SURFACE_AREA>
176.51

> <JCHEM_REFRACTIVITY>
184.91269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-6-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.042   5.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.632   3.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.042   2.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.619   1.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.197   2.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.607   3.951   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.072   3.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.713   2.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.026   1.528   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.146  -0.007   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.536  -0.670   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.806   0.202   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.657  -2.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.072   5.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.558   4.720   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.442   5.891   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.957   5.611   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.471   4.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.957   6.782   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.586   6.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.197   5.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.619   5.963   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.619   7.503   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.108   6.463   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.506   7.950   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.994   8.349   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.392   9.836   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.303  10.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.816  10.527   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.417   9.039   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.930   8.640   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.727  11.615   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.126  13.103   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.613  13.502   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.037  14.192   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.702  12.413   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.880  10.235   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.278  11.722   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.766  12.121   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.254  12.519   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.652  14.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.165  10.633   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.367  13.608   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.438   1.007   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.213   1.528   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.526   2.333   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.167   3.830   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.092  -0.007   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.702  -0.670   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.582  -2.206   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.131   6.463   0.000  0.00  0.00           C+0
CONECT    1    2   22   51                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   44                                             
CONECT    6    5    7   21                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21    6   22   24                                                  
CONECT   22   21    1   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   28                                                            
CONECT   37   27   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42   43                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   39                                                            
CONECT   44    5                                                            
CONECT   45    3   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46    2                                                       
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-4-(Acetyloxy)-8-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-{[(2-methylbut-3-en-2-yl)oxy]methyl}oxan-2-yl]oxy}-9-hydroxy-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0,]tetradeca-1,6-dien-6-yl]propyl acetic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₃

Average Mass

722.8690 Da

Monoisotopic Mass

722.38774 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](OC(C)=O)[C@]3(C)C=C12)[C@H](C)COC(C)=O

InChI Identifier

InChI=1S/C38H58O13/c1-11-37(7,8)47-18-28-32(43)35(49-23(6)41)33(44)36(50-28)51-34-30-26(19(2)16-46-21(4)39)14-29(48-22(5)40)38(30,9)15-27-24(17-45-10)12-13-25(27)20(3)31(34)42/h11,15,19-20,24-25,28-29,31-36,42-44H,1,12-14,16-18H2,2-10H3/t19-,20-,24-,25+,28-,29+,31-,32-,33-,34-,35+,36-,38+/m1/s1

InChI Key

CVFZKEUWSYMHJD-AOORPXESSA-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
Fusicoccum amygdali	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Fusicoccane diterpenoid
Diterpenoid
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.82	ALOGPS
logP	1.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	184.91 m³·mol⁻¹	ChemAxon
Polarizability	77.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 12-O-Acetylfusicoccin (NP0066288)

MOL for NP0066288 (12-O-Acetylfusicoccin)

3D MOL for NP0066288 (12-O-Acetylfusicoccin)

3D SDF for NP0066288 (12-O-Acetylfusicoccin)

3D-SDF for NP0066288 (12-O-Acetylfusicoccin)

PDB for NP0066288 (12-O-Acetylfusicoccin)

3D PDB for NP0066288 (12-O-Acetylfusicoccin)

SMILES for NP0066288 (12-O-Acetylfusicoccin)

INCHI for NP0066288 (12-O-Acetylfusicoccin)

Structure for NP0066288 (12-O-Acetylfusicoccin)

3D Structure for NP0066288 (12-O-Acetylfusicoccin)