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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:05:58 UTC

Update Date

2022-03-07 02:56:16 UTC

HMDB ID

HMDB0039595

Secondary Accession Numbers

HMDB39595

Metabolite Identification

Common Name

Hericenone H

Description

Hericenone H belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on Hericenone H.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061311152D          

 43 44  0  0  0  0            999 V2000
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    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
   -4.2868   -5.7750    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
   -2.8579   -5.7750    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
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    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
    9.8302   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    5.0013   -4.5375    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
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -7.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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  2  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
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  2  0  0  0  0
 35 21  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37  4  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 31  2  0  0  0  0
 40 35  2  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 28  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
M  END

HMDB0039595
     RDKit          3D
Hericenone H
 97 98  0  0  0  0  0  0  0  0999 V2000
   12.9409    2.3523    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289    1.0450    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130    0.0139   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978   -0.5309   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.4360   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373   -0.1587   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -1.3479    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -1.7880    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -0.9105   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.0568    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    0.7292   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.4292   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.8049    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    0.7335    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.5802    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.9792   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.4651    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -2.8330   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -2.7853   -2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -3.1812   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -3.5295   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -2.2841   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.7759   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -0.6166   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.0147   -3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5256   -4.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.0331   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -0.5442    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -1.7196    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.1962    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.6015    3.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.0907    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032    0.8232    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    1.5793    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229   -0.2668    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074    0.2074    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1264   -0.6572   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9988    1.5167    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0968    1.9627    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0007    1.1390   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4621    3.4148    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102    1.6454    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773    1.2975   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884    2.6613   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5161    2.4193    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7134    3.2135    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7074    1.2898   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8686    0.5766    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -0.8415   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0466    0.3939   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -1.4251   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415   -0.9672    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471    1.0687   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455    1.1681    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.4618   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.9485    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -1.6244    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -2.8391    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   -0.9767   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    0.1188    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.4400   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.8034   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.9158   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7010   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.1633    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.8581    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.0162    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.5836    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.5212    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.3993    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.7501   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.4687   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.6572    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -3.0757   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -3.8237    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -4.3893   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -2.2685   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.2773   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -1.0372   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.2880   -4.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -3.0645    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    1.2621    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879    2.6629    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    1.3306    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   -0.9557    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.8068    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4445    2.2621    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6866    1.8081   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5874    0.4124   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4432    0.5482   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    3.9821    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1625    3.4775    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7969    3.8939   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    1.6691   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760    2.7191    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    2.0282   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.5046   -1.9309 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  2  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  2  0
 29 30  1  0
 30 31  2  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 33 42  1  0
 42 43  1  0
 29 22  1  0
 43 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
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 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 21 75  1  0
 21 76  1  0
 23 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 30 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END


  Mrv0541 05061311152D          

 43 44  0  0  0  0            999 V2000
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039595

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+

> <INCHI_KEY>
WQODVCURNLADTH-IWCZYTNJSA-N

> <FORMULA>
C37H54O6

> <MOLECULAR_WEIGHT>
594.8211

> <EXACT_MASS>
594.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
71.00749293192331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
9.945115531333336

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.154739350596735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1924343453289765

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
178.56820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039595
     RDKit          3D
Hericenone H
 97 98  0  0  0  0  0  0  0  0999 V2000
   12.9409    2.3523    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289    1.0450    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130    0.0139   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978   -0.5309   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.4360   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0551    0.7292   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9766   -2.2841   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
M  END

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     -14.671  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.866 -12.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.823 -14.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.864 -12.227   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.360 -11.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.853 -10.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.350 -12.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.843 -11.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.317 -13.139   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   37                                                            
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   21                                                       
CONECT   21   20   35                                                       
CONECT   22   23   32                                                       
CONECT   23   22   37                                                       
CONECT   24   29   31                                                       
CONECT   25   30   34                                                       
CONECT   26   31   37                                                       
CONECT   27   33   38                                                       
CONECT   28   30   42                                                       
CONECT   29    2    3   24                                                  
CONECT   30   25   28   33                                                  
CONECT   31   24   26   39                                                  
CONECT   32   22   34   36                                                  
CONECT   33   27   30   36                                                  
CONECT   34   25   32   41                                                  
CONECT   35   21   40   42                                                  
CONECT   36   32   33   43                                                  
CONECT   37    4   23   26   43                                             
CONECT   38   27                                                            
CONECT   39   31                                                            
CONECT   40   35                                                            
CONECT   41    5   34                                                       
CONECT   42   28   35                                                       
CONECT   43   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

COMPND    HMDB0039595
HETATM    1  C1  UNL     1      12.941   2.352   0.447  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.629   1.045   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.013   0.014  -0.623  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.698  -0.531  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.557   0.436  -0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.237  -0.159  -0.109  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.042  -1.348   0.440  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.599  -1.788   0.617  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.742  -0.910  -0.209  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.839  -0.057   0.183  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.055   0.729  -0.799  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.532   0.429  -0.592  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.203   0.805   0.784  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.848   0.733   1.349  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.194  -0.580   1.244  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.628  -0.979  -0.083  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.267  -2.465   0.051  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.792  -2.833  -0.989  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.600  -2.785  -2.201  1.00  0.00           O  
HETATM   20  O2  UNL     1      -1.958  -3.181  -0.539  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.127  -3.530  -0.099  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.977  -2.284  -0.339  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.070  -1.776  -1.588  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.773  -0.617  -1.844  1.00  0.00           C  
HETATM   25  O3  UNL     1      -4.947  -0.015  -3.052  1.00  0.00           O  
HETATM   26  C23 UNL     1      -4.447  -0.526  -4.249  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.359  -0.033  -0.676  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.272  -0.544   0.559  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.560  -1.720   0.766  1.00  0.00           C  
HETATM   30  C27 UNL     1      -4.472  -2.196   2.127  1.00  0.00           C  
HETATM   31  O4  UNL     1      -5.039  -1.602   3.080  1.00  0.00           O  
HETATM   32  O5  UNL     1      -5.892   0.091   1.629  1.00  0.00           O  
HETATM   33  C28 UNL     1      -7.103   0.823   1.302  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.479   1.579   2.562  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.123  -0.267   1.056  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.407   0.207   0.571  1.00  0.00           C  
HETATM   37  O6  UNL     1     -10.126  -0.657  -0.062  1.00  0.00           O  
HETATM   38  C32 UNL     1      -9.999   1.517   0.682  1.00  0.00           C  
HETATM   39  C33 UNL     1     -11.097   1.963   0.174  1.00  0.00           C  
HETATM   40  C34 UNL     1     -12.001   1.139  -0.660  1.00  0.00           C  
HETATM   41  C35 UNL     1     -11.462   3.415   0.397  1.00  0.00           C  
HETATM   42  C36 UNL     1      -7.010   1.645   0.083  1.00  0.00           C  
HETATM   43  C37 UNL     1      -5.977   1.298  -0.902  1.00  0.00           C  
HETATM   44  H1  UNL     1      12.188   2.661  -0.268  1.00  0.00           H  
HETATM   45  H2  UNL     1      12.516   2.419   1.500  1.00  0.00           H  
HETATM   46  H3  UNL     1      13.713   3.214   0.437  1.00  0.00           H  
HETATM   47  H4  UNL     1      14.707   1.290  -0.170  1.00  0.00           H  
HETATM   48  H5  UNL     1      13.869   0.577   1.231  1.00  0.00           H  
HETATM   49  H6  UNL     1      13.774  -0.841  -0.685  1.00  0.00           H  
HETATM   50  H7  UNL     1      13.047   0.394  -1.701  1.00  0.00           H  
HETATM   51  H8  UNL     1      11.509  -1.425  -0.956  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.741  -0.967   0.746  1.00  0.00           H  
HETATM   53  H10 UNL     1      10.647   1.069  -1.261  1.00  0.00           H  
HETATM   54  H11 UNL     1      10.746   1.168   0.505  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.343   0.462  -0.374  1.00  0.00           H  
HETATM   56  H13 UNL     1       9.864  -1.948   0.738  1.00  0.00           H  
HETATM   57  H14 UNL     1       7.333  -1.624   1.693  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.555  -2.839   0.358  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.849  -0.977  -1.332  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.684   0.119   1.243  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.255   0.440  -1.834  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.191   1.803  -0.650  1.00  0.00           H  
HETATM   63  H20 UNL     1       2.998   0.916  -1.391  1.00  0.00           H  
HETATM   64  H21 UNL     1       3.476  -0.701  -0.704  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.870   0.163   1.491  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.611   1.858   0.998  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.954   1.016   2.468  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.217   1.584   0.975  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.297  -0.521   2.006  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.834  -1.399   1.619  1.00  0.00           H  
HETATM   71  H28 UNL     1       1.190  -0.750  -0.966  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.386  -0.469  -0.229  1.00  0.00           H  
HETATM   73  H30 UNL     1       0.019  -2.657   1.055  1.00  0.00           H  
HETATM   74  H31 UNL     1       1.179  -3.076  -0.220  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.159  -3.824   0.943  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.652  -4.389  -0.649  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.604  -2.269  -2.466  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.343   0.277  -5.027  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.488  -1.037  -4.148  1.00  0.00           H  
HETATM   80  H37 UNL     1      -5.166  -1.288  -4.713  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.917  -3.064   2.392  1.00  0.00           H  
HETATM   82  H39 UNL     1      -8.430   1.262   3.018  1.00  0.00           H  
HETATM   83  H40 UNL     1      -7.488   2.663   2.401  1.00  0.00           H  
HETATM   84  H41 UNL     1      -6.717   1.331   3.377  1.00  0.00           H  
HETATM   85  H42 UNL     1      -7.657  -0.956   0.314  1.00  0.00           H  
HETATM   86  H43 UNL     1      -8.269  -0.807   2.039  1.00  0.00           H  
HETATM   87  H44 UNL     1      -9.445   2.262   1.289  1.00  0.00           H  
HETATM   88  H45 UNL     1     -12.687   1.808  -1.199  1.00  0.00           H  
HETATM   89  H46 UNL     1     -12.587   0.412  -0.038  1.00  0.00           H  
HETATM   90  H47 UNL     1     -11.443   0.548  -1.445  1.00  0.00           H  
HETATM   91  H48 UNL     1     -10.519   3.982   0.645  1.00  0.00           H  
HETATM   92  H49 UNL     1     -12.163   3.478   1.204  1.00  0.00           H  
HETATM   93  H50 UNL     1     -11.797   3.894  -0.562  1.00  0.00           H  
HETATM   94  H51 UNL     1      -7.987   1.669  -0.501  1.00  0.00           H  
HETATM   95  H52 UNL     1      -6.876   2.719   0.409  1.00  0.00           H  
HETATM   96  H53 UNL     1      -5.087   2.028  -0.735  1.00  0.00           H  
HETATM   97  H54 UNL     1      -6.266   1.505  -1.931  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7    7   55
CONECT    7    8   56
CONECT    8    9   57   58
CONECT    9   10   10   59
CONECT   10   11   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   75   76
CONECT   22   23   23   29
CONECT   23   24   77
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   78   79   80
CONECT   27   28   43
CONECT   28   29   29   32
CONECT   29   30
CONECT   30   31   31   81
CONECT   32   33
CONECT   33   34   35   42
CONECT   34   82   83   84
CONECT   35   36   85   86
CONECT   36   37   37   38
CONECT   38   39   39   87
CONECT   39   40   41
CONECT   40   88   89   90
CONECT   41   91   92   93
CONECT   42   43   94   95
CONECT   43   96   97
END

HMDB0039595
     RDKit          3D
Hericenone H
 97 98  0  0  0  0  0  0  0  0999 V2000
   12.9409    2.3523    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289    1.0450    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130    0.0139   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978   -0.5309   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.4360   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373   -0.1587   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -1.3479    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -1.7880    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -0.9105   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.0568    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    0.7292   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.4292   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.8049    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    0.7335    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.5802    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.9792   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   -2.4651    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -2.8330   -0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996   -2.7853   -2.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -3.1812   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -3.5295   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -2.2841   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -1.7759   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -0.6166   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.0147   -3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -0.5256   -4.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.0331   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -0.5442    0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -1.7196    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -2.1962    2.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -1.6015    3.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925    0.0907    1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032    0.8232    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795    1.5793    2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229   -0.2668    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074    0.2074    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1264   -0.6572   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9988    1.5167    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0968    1.9627    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0007    1.1390   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4621    3.4148    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0102    1.6454    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773    1.2975   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1884    2.6613   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5161    2.4193    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7134    3.2135    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7074    1.2898   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8686    0.5766    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -0.8415   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0466    0.3939   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -1.4251   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415   -0.9672    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471    1.0687   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455    1.1681    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3433    0.4618   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.9485    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329   -1.6244    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -2.8391    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   -0.9767   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837    0.1188    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    0.4400   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.8034   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    0.9158   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.7010   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    0.1633    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.8581    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    1.0162    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.5836    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -0.5212    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -1.3993    1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.7501   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.4687   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.6572    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -3.0757   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -3.8237    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -4.3893   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -2.2685   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.2773   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -1.0372   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1656   -1.2880   -4.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -3.0645    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4296    1.2621    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4879    2.6629    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165    1.3306    3.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6567   -0.9557    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2695   -0.8068    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4445    2.2621    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6866    1.8081   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5874    0.4124   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4432    0.5482   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5187    3.9821    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1625    3.4775    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7969    3.8939   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9872    1.6691   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760    2.7191    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868    2.0282   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664    1.5046   -1.9309 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoic acid	HMDB

Chemical Formula

C₃₇H₅₄O₆

Average Molecular Weight

594.8211

Monoisotopic Molecular Weight

594.39203946

IUPAC Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

141973-37-7

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

InChI Identifier

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+

InChI Key

WQODVCURNLADTH-IWCZYTNJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Fatty acid ester
Aryl-aldehyde
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039595)

Cellular substructure

Extracellular (HMDB: HMDB0039595)
Membrane (HMDB: HMDB0039595)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039595)

Source

Endogenous

Endogenous (HMDB: HMDB0039595)

Plant

Plant (HMDB: HMDB0039595)

Exogenous

Food

Food (HMDB: HMDB0039595)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039595)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039595)

Nutrient

Nutrient (HMDB: HMDB0039595)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039595)

Emulsifier (HMDB: HMDB0039595)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.7e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.9e-05 g/L	ALOGPS
logP	7.93	ALOGPS
logP	9.95	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.15	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	178.57 m³·mol⁻¹	ChemAxon
Polarizability	71.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.56	31661259
DarkChem	[M-H]-	246.888	31661259
DeepCCS	[M+H]+	241.36	30932474
DeepCCS	[M-H]-	238.964	30932474
DeepCCS	[M-2H]-	271.847	30932474
DeepCCS	[M+Na]+	247.334	30932474
AllCCS	[M+H]+	245.2	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	246.1	32859911
AllCCS	[M+Na]+	246.3	32859911
AllCCS	[M-H]-	234.2	32859911
AllCCS	[M+Na-2H]-	239.1	32859911
AllCCS	[M+HCOO]-	244.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hericenone H	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	5366.3	Standard polar	33892256
Hericenone H	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	4090.1	Standard non polar	33892256
Hericenone H	CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O	4292.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hericenone H,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C)OC2=C1C=O	4275.8	Semi standard non polar	33892256
Hericenone H,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C)OC2=C1C=O	4036.4	Standard non polar	33892256
Hericenone H,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)OC2=C1C=O	4499.4	Semi standard non polar	33892256
Hericenone H,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)OC2=C1C=O	4164.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hericenone H GC-MS (Non-derivatized) - 70eV, Positive	splash10-06sr-9352120000-c535d0940e47bd8113aa	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 10V, Positive-QTOF	splash10-029t-2153390000-7a59f2213eabe88dc649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 20V, Positive-QTOF	splash10-06ur-6392320000-cb0e9bdec40239223646	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 40V, Positive-QTOF	splash10-00lr-8290110000-79232c0a8fce444b842d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 10V, Negative-QTOF	splash10-01ox-1071090000-4b8de32ff24784f27843	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 20V, Negative-QTOF	splash10-08i0-3092130000-61bfa3b7a208011044c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 40V, Negative-QTOF	splash10-08fr-3191100000-3be37154c4386fc325b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 10V, Negative-QTOF	splash10-0006-0024090000-54d86e1de0ce752aa330	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 20V, Negative-QTOF	splash10-00di-0093010000-891c1f5091ff07101138	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 40V, Negative-QTOF	splash10-0v4r-1193120000-f2dc2dcf75bbcfcd1971	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 10V, Positive-QTOF	splash10-0002-0012190000-abdaa099e36600b42334	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 20V, Positive-QTOF	splash10-014i-0096010000-1d3272d131839b903401	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hericenone H 40V, Positive-QTOF	splash10-014i-1059000000-4b23d81132d969d2b00e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019221

KNApSAcK ID

Not Available

Chemspider ID

8591506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10416073

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hericenone H (HMDB0039595)

MOL for HMDB0039595 (Hericenone H)

3D MOL for HMDB0039595 (Hericenone H)

3D SDF for HMDB0039595 (Hericenone H)

3D-SDF for HMDB0039595 (Hericenone H)

PDB for HMDB0039595 (Hericenone H)

3D PDB for HMDB0039595 (Hericenone H)

SMILES for HMDB0039595 (Hericenone H)

INCHI for HMDB0039595 (Hericenone H)

Structure for HMDB0039595 (Hericenone H)

3D Structure for HMDB0039595 (Hericenone H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra