NP-MRD: Showing NP-Card for Erinacine Q (NP0004156)

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Record Information

Version

2.0

Created at

2020-12-09 01:39:20 UTC

Updated at

2021-07-15 16:48:24 UTC

NP-MRD ID

NP0004156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erinacine Q

Provided By

NPAtlas

Description

Erinacine Q is found in Hericium and Hericium erinaceus. Erinacine Q was first documented in 2002 (PMID: 12005051). Based on a literature review very few articles have been published on (3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 77 80  0  0  0  0            999 V2000
   -0.2329    6.1403   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    4.8741   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    4.8281   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.6715   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.4414   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.6975   -0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1033    0.2355   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2349   -0.7011    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8526   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.1033   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7012   -1.0931   -3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.6449   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.9071   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -1.8069    1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3119   -1.7617    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308   -3.1209    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4996    2.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0429   -1.2280    1.6838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0355    0.0939    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1019    1.1385    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3447    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709   -0.8891    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.8539    0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -1.1842   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7722    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7911   -1.7428    1.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2578   -1.0887    2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -2.6736    1.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099   -3.6080    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.9256    1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3028   -1.4020    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.7879   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.6504   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.8806   -3.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6128    1.1126   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    7.0226   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    6.1658   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    6.3386    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.6974   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7464   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.2109    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.0449   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.5763   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.8900   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4726   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.5332   -3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.4348   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.7620   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    0.4540   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.6544   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.9168   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8404    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -2.6757    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -2.9999   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -3.8391    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.4836    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.7053    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.4318    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0813    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0467    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    2.0907    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7323    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1856    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.0104    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1285    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.2614    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.7891   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.3716    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -1.0656    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.1397    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -3.4354    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7058    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.4635    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3284   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.5185   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.9696   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.5349   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  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  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33  5  1  0  0  0  0
 19  7  1  0  0  0  0
 30 23  1  0  0  0  0
 15  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
 10 43  1  6  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 23 65  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  0  0  0  0
 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -0.2329    6.1403   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    4.8741   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    4.8281   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.6715   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.4414   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.6975   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.2355   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2349   -0.7011    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8526   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.1033   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7012   -1.0931   -3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.6449   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.9071   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -1.8069    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.7617    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308   -3.1209    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4996    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.2280    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.0939    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1019    1.1385    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3447    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709   -0.8891    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.8539    0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -1.1842   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7722    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911   -1.7428    1.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2578   -1.0887    2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -2.6736    1.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099   -3.6080    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.9256    1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3028   -1.4020    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.7879   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.6504   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.8806   -3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.1126   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    7.0226   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    6.1658   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    6.3386    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.6974   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7464   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.2109    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.0449   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.5763   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.8900   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4726   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.5332   -3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.4348   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8851   -2.9999   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -3.8391    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.4836    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.7053    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.4318    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0813    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0467    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    2.0907    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7323    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1856    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.0104    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1285    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.2614    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.7891   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.3716    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -1.0656    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.1397    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -3.4354    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7058    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.4635    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3284   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.5185   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.9696   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.5349   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 21 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33  5  1  0
 19  7  1  0
 30 23  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  6
 10 43  1  6
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 23 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
M  END


  Mrv1652307012117503D          

 77 80  0  0  0  0            999 V2000
   -0.2329    6.1403   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    4.8741   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    4.8281   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.6715   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.4414   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.6975   -0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1033    0.2355   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2349   -0.7011    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8526   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.1033   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7012   -1.0931   -3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.6449   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.9071   -0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7861   -1.8069    1.3228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3119   -1.7617    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308   -3.1209    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4996    2.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0429   -1.2280    1.6838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0355    0.0939    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1019    1.1385    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3447    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709   -0.8891    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.8539    0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -1.1842   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7722    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7911   -1.7428    1.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2578   -1.0887    2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -2.6736    1.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099   -3.6080    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.9256    1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3028   -1.4020    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.7879   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.6504   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.8806   -3.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6128    1.1126   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    7.0226   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    6.1658   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    6.3386    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.6974   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7464   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.2109    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.0449   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.5763   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.8900   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4726   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.5332   -3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.4348   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.7620   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    0.4540   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.6544   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.9168   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8404    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -2.6757    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -2.9999   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -3.8391    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.4836    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.7053    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.4318    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0813    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0467    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    2.0907    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7323    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1856    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.0104    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1285    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.2614    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.7891   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.3716    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -1.0656    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.1397    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -3.4354    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7058    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.4635    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3284   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.5185   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.9696   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.5349   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  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  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33  5  1  0  0  0  0
 19  7  1  0  0  0  0
 30 23  1  0  0  0  0
 15  8  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  6  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  6  0  0  0
 10 43  1  6  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 23 65  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  0  0  0  0
 28 70  1  1  0  0  0
 29 71  1  0  0  0  0
 30 72  1  1  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C(C([H])([H])C3([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
BNEKFVWNEHVFNT-JGSLRZJPSA-N

> <FORMULA>
C27H42O8

> <MOLECULAR_WEIGHT>
494.625

> <EXACT_MASS>
494.287968312

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.78779949311742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.4313535126666654

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.394540875885408

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245114675154644

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7664484928110404

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
129.48439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -0.2329    6.1403   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    4.8741   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    4.8281   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.6715   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.4414   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.6975   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.2355   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2349   -0.7011    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8526   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.1033   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7012   -1.0931   -3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.6449   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.9071   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -1.8069    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.7617    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308   -3.1209    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4996    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.2280    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.0939    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1019    1.1385    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3447    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709   -0.8891    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.8539    0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -1.1842   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7722    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911   -1.7428    1.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2578   -1.0887    2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -2.6736    1.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099   -3.6080    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.9256    1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3028   -1.4020    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.7879   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.6504   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.8806   -3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.1126   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    7.0226   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    6.1658   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    6.3386    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.6974   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7464   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.2109    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.0449   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.5763   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.8900   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4726   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.5332   -3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.4348   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.7620   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    0.4540   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.6544   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.9168   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8404    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -2.6757    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -2.9999   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -3.8391    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.4836    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.7053    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.4318    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0813    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0467    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    2.0907    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7323    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1856    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.0104    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1285    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.2614    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.7891   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.3716    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -1.0656    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.1397    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -3.4354    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7058    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.4635    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3284   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.5185   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.9696   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.5349   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 21 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33  5  1  0
 19  7  1  0
 30 23  1  0
 15  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
  6 41  1  0
  7 42  1  6
 10 43  1  6
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 23 65  1  1
 25 66  1  0
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  1
 31 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 35 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      -0.233   6.140  -0.486  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.724   4.874  -1.087  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.543   4.828  -2.037  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.269   3.672  -0.588  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.708   2.441  -1.127  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.506   1.698  -0.090  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.103   0.236  -0.086  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.235  -0.701   0.016  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.285  -0.853  -0.757  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.638  -0.103  -2.004  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.701  -1.093  -3.190  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.920   0.645  -1.898  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.208  -1.907  -0.168  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.786  -1.807   1.323  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.312  -1.762   1.079  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.931  -3.121   0.488  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.431  -1.500   2.225  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.043  -1.228   1.684  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.036   0.094   0.936  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.102   1.139   2.059  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.276   0.345   0.247  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.971  -0.889   0.231  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.183  -0.854   0.861  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.156  -1.184  -0.124  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.392  -0.772   0.376  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.791  -1.743   1.457  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.258  -1.089   2.601  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.650  -2.674   1.792  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.510  -3.608   0.774  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.322  -1.926   1.908  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.303  -1.402   3.200  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.196   0.788  -1.149  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.380   1.650  -1.710  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.570   1.881  -3.169  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.613   1.113  -3.680  0.00  0.00           O+0
HETATM   36  H   UNK     0      -0.505   7.023  -1.127  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.862   6.166  -0.367  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.696   6.339   0.502  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.419   2.697  -1.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.580   1.746  -0.320  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.387   2.211   0.867  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.685   0.045  -1.116  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.823   0.576  -2.273  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.423  -1.890  -2.995  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.962  -0.473  -4.071  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.686  -1.533  -3.249  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.561   0.435  -2.781  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.763   1.762  -1.920  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.490   0.454  -0.970  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.257  -1.654  -0.304  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.909  -2.917  -0.489  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.203  -0.840   1.668  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.137  -2.676   1.880  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.885  -3.000  -0.603  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.717  -3.839   0.837  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.959  -3.484   0.865  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.742  -0.705   2.913  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.345  -2.432   2.830  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.657  -1.081   2.561  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.360  -2.047   1.109  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.370   2.091   1.781  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.595   0.732   2.860  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.068   1.186   2.555  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.962   1.010   0.852  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.434   0.129   1.311  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.260   0.261   0.746  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.094  -0.789  -0.496  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.615  -2.372   1.051  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.240  -1.066   2.570  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.876  -3.140   2.771  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.111  -3.435   0.007  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.546  -2.706   1.781  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.554  -0.464   3.242  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.938   0.328  -1.840  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.366   1.519  -3.688  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.739   2.970  -3.355  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.498   1.535  -3.553  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   19   42                                             
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12   43                                             
CONECT   11   10   44   45   46                                             
CONECT   12   10   47   48   49                                             
CONECT   13    9   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   17    8                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   21    7                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   32   64                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   30   65                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   66   67                                             
CONECT   26   25   27   28   68                                             
CONECT   27   26   69                                                       
CONECT   28   26   29   30   70                                             
CONECT   29   28   71                                                       
CONECT   30   28   31   23   72                                             
CONECT   31   30   73                                                       
CONECT   32   21   33   74                                                  
CONECT   33   32   34    5                                                  
CONECT   34   33   35   75   76                                             
CONECT   35   34   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
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
   -0.2329    6.1403   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    4.8741   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    4.8281   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    3.6715   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.4414   -1.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.6975   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.2355   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2349   -0.7011    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -0.8526   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -0.1033   -2.0043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7012   -1.0931   -3.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.6449   -1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.9071   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -1.8069    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.7617    1.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9308   -3.1209    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4996    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -1.2280    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.0939    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1019    1.1385    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.3447    0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9709   -0.8891    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.8539    0.8605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1562   -1.1842   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.7722    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911   -1.7428    1.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2578   -1.0887    2.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -2.6736    1.7922 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5099   -3.6080    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.9256    1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3028   -1.4020    3.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.7879   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    1.6504   -1.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.8806   -3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    1.1126   -3.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    7.0226   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    6.1658   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957    6.3386    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    2.6974   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    1.7464   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    2.2109    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.0449   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    0.5763   -2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.8900   -2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.4726   -4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.5332   -3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5605    0.4348   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.7620   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4897    0.4540   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.6544   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.9168   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.8404    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -2.6757    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -2.9999   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170   -3.8391    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -3.4836    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.7053    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -2.4318    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.0813    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0467    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    2.0907    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.7323    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1856    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616    1.0104    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.1285    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    0.2614    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940   -0.7891   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.3716    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -1.0656    2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -3.1397    2.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -3.4354    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -2.7058    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539   -0.4635    3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    0.3284   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.5185   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    2.9696   -3.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.5349   -3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  9 13  1  0
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 15 16  1  6
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 21 32  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  6
  6 40  1  0
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  7 42  1  6
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 35 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3AR,5ar,6S,9R,10ar)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta[e]inden-9-yl acetic acid	Generator

Chemical Formula

C₂₇H₄₂O₈

Average Mass

494.6250 Da

Monoisotopic Mass

494.28797 Da

IUPAC Name

(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

Traditional Name

(3aR,5aR,6S,9R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2[C@H]3C[C@@H](OC(C)=O)C(CO)=C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1

InChI Identifier

InChI=1S/C27H42O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,14,18-21,23-25,28,30-32H,6-9,11-13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1

InChI Key

BNEKFVWNEHVFNT-JGSLRZJPSA-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
Hericium	NPAtlas	12005051
Hericium erinaceus	LOTUS Database	35616633

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	2.41	ALOGPS
logP	1.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.48 m³·mol⁻¹	ChemAxon
Polarizability	53.79 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA012991

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8382390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10206893

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kenmoku H, Shimai T, Toyomasu T, Kato N, Sassa T: Erinacine Q, a new erinacine from Hericium erinaceum, and its biosynthetic route to erinacine C in the basidiomycete. Biosci Biotechnol Biochem. 2002 Mar;66(3):571-5. doi: 10.1271/bbb.66.571. [PubMed:12005051 ]

Showing NP-Card for Erinacine Q (NP0004156)

MOL for NP0004156 (Erinacine Q)

3D MOL for NP0004156 (Erinacine Q)

3D SDF for NP0004156 (Erinacine Q)

3D-SDF for NP0004156 (Erinacine Q)

PDB for NP0004156 (Erinacine Q)

3D PDB for NP0004156 (Erinacine Q)

SMILES for NP0004156 (Erinacine Q)

INCHI for NP0004156 (Erinacine Q)

Structure for NP0004156 (Erinacine Q)

3D Structure for NP0004156 (Erinacine Q)