NP-MRD: Showing NP-Card for {4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate (NP0168149)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 03:52:34 UTC

Updated at

2022-09-03 03:52:34 UTC

NP-MRD ID

NP0168149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate

Description

[4-(3,7-Dimethylocta-2,6-dien-1-yl)-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (9E)-octadec-9-enoate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. {4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate is found in Hericium erinaceus. Based on a literature review very few articles have been published on [4-(3,7-dimethylocta-2,6-dien-1-yl)-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (9E)-octadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205522D          

 42 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    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  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

102102  0  0  0  0  0  0  0  0999 V2000
   14.1991    0.4511    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638   -0.5838    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3347   -1.8922    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6293   -1.8378   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2306   -1.3026   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -2.1865    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9823   -1.6601    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089   -0.2612    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.0884    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6801    0.3491    1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6870    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6981    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.9163   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    2.1802    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903    2.2069   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    3.3756    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    3.3179   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    1.9275    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.6768    1.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    1.0427   -0.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377   -0.2668   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -0.0254   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -0.1208    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858    0.2061    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.1202    1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -0.2777    3.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537    0.6048   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3305    1.0441   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4596    0.2176   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6616   -1.0885   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805   -1.9481   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9463   -1.6556   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7434   -2.2415    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9695   -1.1775    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1341   -0.5843    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3933    0.4865    2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2261   -0.9149    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    0.6701   -1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906    1.0529   -2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478    0.3567   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    0.3704   -3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1816    0.8817   -4.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2921    0.3897    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9349    1.4620    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211    0.4331   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763   -0.1309    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440   -0.7443    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600   -2.6171    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3755   -2.2607    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431   -2.8971   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2151   -1.2250   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928   -1.3683   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176   -0.2394   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7714   -2.2043    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347   -3.1841   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158   -2.3499    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6046   -1.6019   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146   -0.3171    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779    0.4617    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    0.1174   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    0.3167    2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6455   -0.0854    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    1.7067    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.4174   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -0.3244   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.9377   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0456    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    3.0824   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    2.2066    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    2.2228   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    1.2884    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    4.3359    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    3.3524    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    4.0667    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    3.3882   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.9303   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.6776   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -0.4684    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631   -1.0983    3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360   -0.6364    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2203    0.6123    3.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4279    1.5074    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940    1.9979   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4227    0.7424   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9025   -3.0277   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.8839    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6540   -1.8746   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5751   -0.9178   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7056   -2.5288   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7340   -2.6195   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2833   -3.1084    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1230   -0.9136    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9673    0.0806    3.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9158    1.3358    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4264    0.9105    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7893   -0.7910   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5484   -1.9416    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0513   -0.1715    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    1.3116   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898    0.9412   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.7117   -3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584    0.2768   -4.6993 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  2  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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 27 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 40 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  0
 17 75  1  0
 21 76  1  0
 21 77  1  0
 23 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
M  END


  Mrv1652309032205522D          

 42 42  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    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  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27,38,40H,6-12,15-21,23-24,26,28-29H2,1-5H3/b14-13+,31-25+

> <INCHI_KEY>
QRHQHWQWYZIEKH-DILIWIBYSA-N

> <FORMULA>
C37H60O5

> <MOLECULAR_WEIGHT>
584.882

> <EXACT_MASS>
584.444075032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.15499687561322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
10.813860544

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.990548456771172

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.525693489289885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973287297110221

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
180.08930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004 -13.860   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₃₇H₆₀O₅

Average Mass

584.8820 Da

Monoisotopic Mass

584.44408 Da

IUPAC Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

Traditional Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1CO

InChI Identifier

InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27,38,40H,6-12,15-21,23-24,26,28-29H2,1-5H3/b14-13+,31-25+

InChI Key

QRHQHWQWYZIEKH-DILIWIBYSA-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
Phenoxy compound
Anisole
Methoxybenzene
Benzyl alcohol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aromatic alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	9.09	ALOGPS
logP	10.81	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	180.09 m³·mol⁻¹	ChemAxon
Polarizability	74.15 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

78435964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate (NP0168149)

MOL for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D MOL for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D SDF for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D-SDF for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

PDB for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D PDB for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

SMILES for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

INCHI for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

Structure for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D Structure for NP0168149 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)