NP-MRD: Showing NP-Card for {4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate (NP0210531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 08:23:19 UTC

Updated at

2022-09-05 08:23:20 UTC

NP-MRD ID

NP0210531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Hericene B belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hericene B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericene B has been detected, but not quantified in, mushrooms. {4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate is found in Hericium erinaceus. This could make hericene b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312272D          

 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
   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
   13.5749   -8.6625    0.0000 C   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
   -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
   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
   14.2894   -7.4250    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
   12.8605   -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
   10.7171   -6.1875    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
    9.2881   -6.1875    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
   13.5749   -7.8375    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
   11.4315   -7.4250    0.0000 C   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
   11.4315   -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
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   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
   10.7171   -8.6625    0.0000 O   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
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 26  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  2  0  0  0  0
 36 24  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END

     RDKit          3D

100100  0  0  0  0  0  0  0  0999 V2000
    8.2885    2.2325   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    1.5034   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4504    0.4219   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555   -0.8041   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3202   -0.9803   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607   -0.4930    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8734   -0.9999    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   -2.4983    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -2.9963    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701   -3.7712    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -4.3071    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -3.9417    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -2.5336    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -1.5876    2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.2052    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    0.4727    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    0.7451    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    1.4348   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.1300   -1.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.3233   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.9462   -1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.6249   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.7651   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    0.4364   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.4356    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.9826    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    0.9613   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8164    0.5692   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    1.1004    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4809    1.8695    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    2.2033   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0798    2.3787    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5138    1.8511    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5459    0.3781    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2193   -0.3452    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1802   -1.8277    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0657    0.3142    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0899    1.8337   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308    2.3355   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.1640   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    3.0730   -3.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996    3.6481   -3.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.3493   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657    2.0144   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.9961   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    2.2865   -3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    1.1686   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664    0.0839   -3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    0.8995   -2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847   -1.4384   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747   -1.4366   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3083   -0.5151    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065   -2.0740    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -1.0204    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.5385    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -0.6124    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.5568   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -2.9574   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -2.8386    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252   -2.7564   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.9766    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -4.0425   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -5.4412    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -4.5369    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -4.4001    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907   -2.1169    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -2.5449    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   -1.9547    3.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -1.4882    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2221    3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    0.4382    2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.0137    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    1.4895    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    1.4992    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -0.1408   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    3.0531   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.7599   -2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    0.3133    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.7270    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -1.5207    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -0.1760    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858    0.8187   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9079   -0.5616   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269    0.8442    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0626    2.7385   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4455    2.8995   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208    1.3097   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0323    3.4648    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5513    1.9588    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0529    2.3514    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9451    2.1279    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9501   -0.1575    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4997   -2.2482    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1978   -2.2767    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7608   -2.1681    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8923   -0.4022   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4909    0.4627   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5535    1.2323    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135    2.9421   -3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    3.2753   -3.3692 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  2  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
M  END


  Mrv0541 05061312272D          

 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
   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
   13.5749   -8.6625    0.0000 C   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
   -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
   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
   14.2894   -7.4250    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
   12.8605   -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
   10.7171   -6.1875    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
    9.2881   -6.1875    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
   13.5749   -7.8375    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
   11.4315   -7.4250    0.0000 C   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
   11.4315   -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
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   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
   10.7171   -8.6625    0.0000 O   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
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 26  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  2  0  0  0  0
 36 24  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O5/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/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+

> <INCHI_KEY>
UJSYMVCGDZCLIO-DILIWIBYSA-N

> <FORMULA>
C37H58O5

> <MOLECULAR_WEIGHT>
582.8534

> <EXACT_MASS>
582.428424966

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.43592444300043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
11.943712656000002

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855849350219051

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
179.85740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   41                                                            
CONECT    6    1    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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   24                                                       
CONECT   21   22   23                                                       
CONECT   22   21   30                                                       
CONECT   23   21   31                                                       
CONECT   24   20   36                                                       
CONECT   25   26   31                                                       
CONECT   26   25   33                                                       
CONECT   27   32   35                                                       
CONECT   28   34   38                                                       
CONECT   29   32   42                                                       
CONECT   30    2    3   22                                                  
CONECT   31    4   23   25                                                  
CONECT   32   27   29   34                                                  
CONECT   33   26   35   37                                                  
CONECT   34   28   32   37                                                  
CONECT   35   27   33   41                                                  
CONECT   36   24   39   42                                                  
CONECT   37   33   34   40                                                  
CONECT   38   28                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41    5   35                                                       
CONECT   42   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
Oleic acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcohol	HMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₃₇H₅₈O₅

Average Mass

582.8534 Da

Monoisotopic Mass

582.42842 Da

IUPAC Name

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

Traditional Name

{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-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)=C1C=O

InChI Identifier

InChI=1S/C37H58O5/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/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+

InChI Key

UJSYMVCGDZCLIO-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

Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Aromatic monoterpenoid
Hydroxybenzaldehyde
Phenoxy compound
Benzoyl
Phenol ether
Benzaldehyde
Anisole
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Fatty acid ester
Alkyl aryl ether
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	9.22	ALOGPS
logP	11.94	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	179.86 m³·mol⁻¹	ChemAxon
Polarizability	73.44 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

HMDB0041180

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021076

KNApSAcK ID

C00023973

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

131753059

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]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate (NP0210531)

MOL for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D MOL for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D SDF for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D-SDF for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

PDB for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D PDB for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

SMILES for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

INCHI for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

Structure for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)

3D Structure for NP0210531 ({4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9e)-octadec-9-enoate)