NP-MRD: Showing NP-Card for [4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (NP0147484)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 03:06:04 UTC

Updated at

2022-09-02 03:06:04 UTC

NP-MRD ID

NP0147484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

Description

SCHEMBL9617849 belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. [4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate is found in Hericium erinaceus. SCHEMBL9617849 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514422D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
  -10.9413    3.7116   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1567    2.8296   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7215    1.4012   -1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6865    0.9921   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2860   -0.4404   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2679   -0.9890   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0032   -0.1701   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029   -0.7545    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.0834    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -0.5628    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    0.1504    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.1645    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -1.2517    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   -1.3144   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -0.6150   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.2824   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.4024   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -0.6881    1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -1.1913    2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -1.3915    2.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -1.0525    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036   -1.2390    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.8882   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.3362   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -1.7774    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -1.9753    1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -0.6834    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6450   -0.0700    1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    1.2567    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237   -0.6117    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0707    0.2619   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    0.2227   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    1.1480   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0328    1.9320   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    2.7923   -2.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    1.9760   -3.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -2.1208    2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -2.6582    4.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -1.9312    3.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419   -2.3162    4.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -2.8111    5.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4785    3.7865   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2599    4.7312   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1995    3.3221   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5910    2.8323   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9199    3.1243   -2.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5835    0.7173   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2189    1.3125   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1686    1.0253    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8012    1.6602   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8395   -0.4169   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1659   -1.1195   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0735   -2.0357   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6777   -1.0355    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5853   -0.1639   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353    0.8678    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4360   -0.7140    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7936   -1.8148    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    1.1231    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2424   -0.0074   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -1.6296    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -0.5031    2.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -0.4023    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.1822    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    0.7323   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.7243    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905   -1.8438   -0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.7921    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689   -2.3621   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -0.8460   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    0.4367   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.6524   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.1751    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -0.5075    3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.6170    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.7589   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -0.4856   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    0.7604   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -2.7872    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517   -2.3629    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -0.1435    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5975    2.0317    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    1.3682    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2235    1.3380    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622   -1.5711   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219   -0.8478    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383    1.1411   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1154    3.7181   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    3.0539   -4.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    2.2676   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554    0.9626   -3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034    2.7211   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615    2.2926   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185   -2.8652    4.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -2.1697    4.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 25 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 39 20  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 19 73  1  0
 19 74  1  0
 21 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 38 94  1  0
 40 95  1  0
M  END


  Mrv1533004171514422D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(CC=C(C)CC(=O)C=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3

> <INCHI_KEY>
OGYBKWUOLWCQDS-UHFFFAOYSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.811

> <EXACT_MASS>
570.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92421112286016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
10.59702440366667

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89287980765651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017477

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
170.15690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      44.011 -25.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      46.679 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.012 -23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.008 -23.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   20   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₆

Average Mass

570.8110 Da

Monoisotopic Mass

570.39204 Da

IUPAC Name

[4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

Traditional Name

[4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(CC=C(C)CC(=O)C=C(C)C)C(O)=C1C=O

InChI Identifier

InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3

InChI Key

OGYBKWUOLWCQDS-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Hydroxybenzaldehyde
Anisole
Phenoxy compound
Benzaldehyde
Benzoyl
Phenol ether
Methoxybenzene
Aryl-aldehyde
Phenol
Alkyl aryl ether
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Ketone
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Aldehyde
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.92	ALOGPS
logP	10.6	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	68.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85445582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate (NP0147484)

MOL for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

3D MOL for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

3D SDF for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

3D-SDF for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

PDB for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

3D PDB for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

SMILES for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

INCHI for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

Structure for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)

3D Structure for NP0147484 ([4-(3,7-dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate)