Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:31:05 UTC

Update Date

2022-03-07 02:56:05 UTC

HMDB ID

HMDB0039150

Secondary Accession Numbers

HMDB39150

Metabolite Identification

Common Name

Flavidulol C

Description

Flavidulol C belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Flavidulol C has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make flavidulol C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Flavidulol C.

Structure

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


  Mrv0541 05061310532D          

 38 41  0  0  0  0            999 V2000
   -2.5223   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  2  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  2  0  0  0  0
 31 25  1  0  0  0  0
 32 20  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 33 29  2  0  0  0  0
 34 28  1  0  0  0  0
 34 30  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  5  1  0  0  0  0
 37 31  1  0  0  0  0
 38  6  1  0  0  0  0
 38 32  1  0  0  0  0
M  END

HMDB0039150
     RDKit          3D
Flavidulol C
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1090   -2.9162   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.3511   -2.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.7606   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.1946   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.5682   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.1267   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    1.4491   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    2.1171   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    3.4859   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    4.0795   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.5576   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.2279   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.4561   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.8143    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -0.5521   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.5479   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -1.4534   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    0.1807   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    1.0660    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.6564    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    2.7975    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    3.6431    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    3.2796    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.4688   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.4942    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.1522    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.0438    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6823   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.3659   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -1.6833   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -0.5854   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -0.1033   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.1657    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.4251    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -1.6423    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.9196    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -3.1673    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.8557    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.6111   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -2.1805   -4.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -3.5830   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.2521   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9782   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    3.9489   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    3.5889   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    5.1567   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -2.3168    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.6720   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.7067    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.4533   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -1.0536   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -1.5767   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955    0.0562   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736    0.5310    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021    1.9488   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    2.0045    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.8816    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    4.5902    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.1022    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    3.7922    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    4.2056    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    2.1814   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    3.2787   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.2877    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -3.2256   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -3.0623    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -2.1359   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.9391   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -0.0548   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -0.7160   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    1.1488    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.5954    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    0.3828    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -0.4011    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.3766    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -3.8523    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -3.7747    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -2.9678    4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.1894    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.8625    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 28  3  1  0
 13  6  1  0
 38 27  1  0
 24 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
M  END


  Mrv0541 05061310532D          

 38 41  0  0  0  0            999 V2000
   -2.5223   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -1.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  2  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 23 17  1  0  0  0  0
 24  4  1  0  0  0  0
 24 12  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 25  2  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 29  1  0  0  0  0
 31 19  2  0  0  0  0
 31 25  1  0  0  0  0
 32 20  2  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 33 29  2  0  0  0  0
 34 28  1  0  0  0  0
 34 30  2  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  5  1  0  0  0  0
 37 31  1  0  0  0  0
 38  6  1  0  0  0  0
 38 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039150

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12-

> <INCHI_KEY>
FFUHECWLQYKEQO-SISZSTKXSA-N

> <FORMULA>
C34H42O4

> <MOLECULAR_WEIGHT>
514.6949

> <EXACT_MASS>
514.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.10481156961008

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
8.684814195333335

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701833740886604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.854574365303469

> <JCHEM_PKA_STRONGEST_BASIC>
-4.524783511537415

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
161.44920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039150
     RDKit          3D
Flavidulol C
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1090   -2.9162   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.3511   -2.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.7606   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.1946   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.5682   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.1267   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    1.4491   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    2.1171   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    3.4859   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    4.0795   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.5576   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.2279   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.4561   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.8143    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -0.5521   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.5479   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -1.4534   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    0.1807   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    1.0660    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.6564    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    2.7975    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    3.6431    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    3.2796    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.4688   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.4942    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.1522    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.0438    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6823   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.3659   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -1.6833   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -0.5854   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -0.1033   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.1657    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.4251    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -1.6423    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.9196    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -3.1673    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.8557    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.6111   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -2.1805   -4.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -3.5830   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.2521   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9782   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    3.9489   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    3.5889   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    5.1567   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -2.3168    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.6720   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.7067    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.4533   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -1.0536   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -1.5767   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955    0.0562   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736    0.5310    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021    1.9488   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    2.0045    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.8816    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    4.5902    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.1022    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    3.7922    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    4.2056    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    2.1814   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    3.2787   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.2877    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -3.2256   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -3.0623    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -2.1359   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.9391   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -0.0548   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -0.7160   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    1.1488    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.5954    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    0.3828    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -0.4011    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.3766    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -3.8523    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -3.7747    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -2.9678    4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.1894    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.8625    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 28  3  1  0
 13  6  1  0
 38 27  1  0
 24 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  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      -4.708  -2.625   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.439   6.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.339   4.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.070  -1.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.031  -3.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.700   6.797   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.708   1.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.439   2.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.708  -0.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.439   3.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.803   2.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.534   0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.339  -1.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.070   5.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.874  -1.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.605   4.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.874   2.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.605   0.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.699  -0.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.032   3.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.803  -1.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.534   4.963   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.339   3.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.070   0.455   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.031  -0.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.700   3.717   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.031   1.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.700   2.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.699   1.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.032   2.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.365  -0.903   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.366   4.487   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.365   2.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.366   1.407   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.365   3.717   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.366  -0.133   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.365  -2.443   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.366   6.027   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   21                                                       
CONECT   10    8   22                                                       
CONECT   11    7   23                                                       
CONECT   12    8   24                                                       
CONECT   13   15   21                                                       
CONECT   14   16   22                                                       
CONECT   15   13   25                                                       
CONECT   16   14   26                                                       
CONECT   17   23   27                                                       
CONECT   18   24   28                                                       
CONECT   19   29   31                                                       
CONECT   20   30   32                                                       
CONECT   21    1    9   13                                                  
CONECT   22    2   10   14                                                  
CONECT   23    3   11   17                                                  
CONECT   24    4   12   18                                                  
CONECT   25   15   27   31                                                  
CONECT   26   16   28   32                                                  
CONECT   27   17   25   33                                                  
CONECT   28   18   26   34                                                  
CONECT   29   19   30   33                                                  
CONECT   30   20   29   34                                                  
CONECT   31   19   25   37                                                  
CONECT   32   20   26   38                                                  
CONECT   33   27   29   35                                                  
CONECT   34   28   30   36                                                  
CONECT   35   33                                                            
CONECT   36   34                                                            
CONECT   37    5   31                                                       
CONECT   38    6   32                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0039150
HETATM    1  C1  UNL     1       3.109  -2.916  -3.583  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.696  -2.351  -2.516  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.245  -1.761  -1.423  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.961  -1.195  -1.472  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.488  -0.568  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.809   0.127  -0.401  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.753   1.449  -0.732  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.906   2.117  -0.908  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.868   3.486  -1.281  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.596   4.079  -1.372  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.203   1.558  -0.770  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.269   0.228  -0.434  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.029  -0.456  -0.257  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.083  -1.814   0.089  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.484  -0.552  -0.194  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.623  -0.548  -1.049  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.631  -1.453  -2.295  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.666   0.181  -0.795  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.923   1.066   0.260  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.118   1.656   1.284  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.312   2.798   1.221  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.292   3.643   2.540  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.525   3.280   0.355  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.367   2.469  -0.912  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.249  -0.494   0.774  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.719   0.152   1.859  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.541  -1.044   0.887  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.024  -1.682  -0.243  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.328  -2.366  -0.348  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.459  -1.683  -0.920  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.085  -0.585  -0.552  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.254  -0.103  -1.357  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.601   0.166   0.643  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.914  -0.425   1.892  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.481  -1.642   2.477  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.178  -1.920   2.598  1.00  0.00           C  
HETATM   37  C33 UNL     1       3.626  -3.167   3.190  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.301  -0.856   2.145  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.418  -3.611  -4.155  1.00  0.00           H  
HETATM   40  H2  UNL     1       3.553  -2.181  -4.365  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.027  -3.583  -3.429  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.384  -1.252  -2.380  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.190   1.978  -0.874  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.005   3.949  -0.468  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.065   3.589  -2.249  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.662   5.157  -1.616  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.217  -2.317   0.243  1.00  0.00           H  
HETATM   48  H10 UNL     1      -4.110  -1.672  -0.361  1.00  0.00           H  
HETATM   49  H11 UNL     1      -4.681  -0.707   0.903  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.342  -2.453  -1.921  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.003  -1.054  -3.083  1.00  0.00           H  
HETATM   52  H14 UNL     1      -6.720  -1.577  -2.590  1.00  0.00           H  
HETATM   53  H15 UNL     1      -7.496   0.056  -1.544  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.774   0.531   0.816  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.602   1.949  -0.131  1.00  0.00           H  
HETATM   56  H18 UNL     1      -6.962   2.005   2.041  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.703   0.882   1.952  1.00  0.00           H  
HETATM   58  H20 UNL     1      -5.772   4.590   2.289  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.745   3.102   3.354  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.222   3.792   2.804  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.963   4.206   0.422  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.212   2.181  -1.453  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.967   3.279  -1.655  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.067   0.288   2.747  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.110  -3.226  -1.111  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.548  -3.062   0.521  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.926  -2.136  -1.850  1.00  0.00           H  
HETATM   68  H30 UNL     1       7.483   0.939  -0.982  1.00  0.00           H  
HETATM   69  H31 UNL     1       7.044  -0.055  -2.431  1.00  0.00           H  
HETATM   70  H32 UNL     1       8.117  -0.716  -1.146  1.00  0.00           H  
HETATM   71  H33 UNL     1       6.239   1.149   0.553  1.00  0.00           H  
HETATM   72  H34 UNL     1       4.677   0.595   0.309  1.00  0.00           H  
HETATM   73  H35 UNL     1       5.708   0.383   2.690  1.00  0.00           H  
HETATM   74  H36 UNL     1       7.064  -0.401   2.006  1.00  0.00           H  
HETATM   75  H37 UNL     1       6.164  -2.377   2.847  1.00  0.00           H  
HETATM   76  H38 UNL     1       4.448  -3.852   3.549  1.00  0.00           H  
HETATM   77  H39 UNL     1       3.108  -3.775   2.407  1.00  0.00           H  
HETATM   78  H40 UNL     1       2.984  -2.968   4.072  1.00  0.00           H  
HETATM   79  H41 UNL     1       3.661   0.189   2.279  1.00  0.00           H  
HETATM   80  H42 UNL     1       2.489  -0.862   2.953  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   42
CONECT    5    6   25   25
CONECT    6    7    7   13
CONECT    7    8   43
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   44   45   46
CONECT   11   12   24
CONECT   12   13   13   15
CONECT   13   14
CONECT   14   47
CONECT   15   16   48   49
CONECT   16   17   18   18
CONECT   17   50   51   52
CONECT   18   19   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23   23
CONECT   22   58   59   60
CONECT   23   24   61
CONECT   24   62   63
CONECT   25   26   27
CONECT   26   64
CONECT   27   28   28   38
CONECT   28   29
CONECT   29   30   65   66
CONECT   30   31   31   67
CONECT   31   32   33
CONECT   32   68   69   70
CONECT   33   34   71   72
CONECT   34   35   73   74
CONECT   35   36   36   75
CONECT   36   37   38
CONECT   37   76   77   78
CONECT   38   79   80
END

HMDB0039150
     RDKit          3D
Flavidulol C
 80 83  0  0  0  0  0  0  0  0999 V2000
    3.1090   -2.9162   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -2.3511   -2.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.7606   -1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.1946   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.5682   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    0.1267   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    1.4491   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    2.1171   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683    3.4859   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    4.0795   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.5576   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    0.2279   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291   -0.4561   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.8143    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -0.5521   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6234   -0.5479   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -1.4534   -2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655    0.1807   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9228    1.0660    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.6564    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    2.7975    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924    3.6431    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247    3.2796    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    2.4688   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.4942    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    0.1522    1.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.0438    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6823   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.3659   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4585   -1.6833   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -0.5854   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   -0.1033   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.1657    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137   -0.4251    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -1.6423    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -1.9196    2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -3.1673    3.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -0.8557    2.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -3.6111   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -2.1805   -4.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -3.5830   -3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.2521   -2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9782   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    3.9489   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    3.5889   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    5.1567   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -2.3168    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.6720   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.7067    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -2.4533   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0031   -1.0536   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -1.5767   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4955    0.0562   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736    0.5310    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6021    1.9488   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    2.0045    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.8816    1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715    4.5902    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    3.1022    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    3.7922    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    4.2056    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    2.1814   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    3.2787   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.2877    2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097   -3.2256   -1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -3.0623    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   -2.1359   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.9391   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -0.0548   -2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -0.7160   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    1.1488    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.5954    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    0.3828    2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -0.4011    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.3766    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -3.8523    3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -3.7747    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -2.9678    4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    0.1894    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.8625    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 28  3  1  0
 13  6  1  0
 38 27  1  0
 24 11  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,5',8,8',9,9',12,12'-octahydro-4,4'-Dimethoxy-7,7',11,11'-tetramethyl[2,2'-bibenzocyclodecene]-1,1'-diol, 9ci	HMDB

Chemical Formula

C₃₄H₄₂O₄

Average Molecular Weight

514.6949

Monoisotopic Molecular Weight

514.308309832

IUPAC Name

2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

Traditional Name

2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

CAS Registry Number

117568-34-0

SMILES

COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1

InChI Identifier

InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12-

InChI Key

FFUHECWLQYKEQO-SISZSTKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039150)

Cellular substructure

Membrane (HMDB: HMDB0039150)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039150)

Source

Exogenous

Food

Food (HMDB: HMDB0039150)

Plant (HMDB: HMDB0039150)

Not Available

Nutrient (HMDB: HMDB0039150)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 - 186 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.3e-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	0.00043 g/L	ALOGPS
logP	7.2	ALOGPS
logP	8.68	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.45 m³·mol⁻¹	ChemAxon
Polarizability	61.1 Å³	ChemAxon
Number of Rings	4	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]+	221.445	31661259
DarkChem	[M-H]-	228.41	31661259
DeepCCS	[M+H]+	234.235	30932474
DeepCCS	[M-H]-	232.154	30932474
DeepCCS	[M-2H]-	265.396	30932474
DeepCCS	[M+Na]+	240.148	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.0	32859911
AllCCS	[M+NH4]+	229.7	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	218.1	32859911
AllCCS	[M+Na-2H]-	219.0	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol C	COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1	5188.1	Standard polar	33892256
Flavidulol C	COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1	4079.8	Standard non polar	33892256
Flavidulol C	COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1	4011.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flavidulol C,1TMS,isomer #1	COC1=CC(C2=CC(OC)=C3C/C=C(/C)CC/C=C(/C)CC3=C2O[Si](C)(C)C)=C(O)C2=C1C/C=C(/C)CC/C=C(/C)C2	4005.5	Semi standard non polar	33892256
Flavidulol C,2TMS,isomer #1	COC1=CC(C2=CC(OC)=C3C/C=C(/C)CC/C=C(/C)CC3=C2O[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C/C=C(/C)CC/C=C(/C)C2	3930.9	Semi standard non polar	33892256
Flavidulol C,1TBDMS,isomer #1	COC1=CC(C2=CC(OC)=C3C/C=C(/C)CC/C=C(/C)CC3=C2O[Si](C)(C)C(C)(C)C)=C(O)C2=C1C/C=C(/C)CC/C=C(/C)C2	4197.1	Semi standard non polar	33892256
Flavidulol C,2TBDMS,isomer #1	COC1=CC(C2=CC(OC)=C3C/C=C(/C)CC/C=C(/C)CC3=C2O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C/C=C(/C)CC/C=C(/C)C2	4303.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0000930000-dfb667dc83a959ef5702	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavidulol C GC-MS (2 TMS) - 70eV, Positive	splash10-0006-2000119000-3f77e2f30009be79c9c8	2017-10-06	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 - Flavidulol C 10V, Positive-QTOF	splash10-014i-0000190000-1bc294b5c275d375165d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 20V, Positive-QTOF	splash10-014i-1131950000-b12cde491b2243a023ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 40V, Positive-QTOF	splash10-006t-4120900000-9f845cd0090830719eeb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 10V, Negative-QTOF	splash10-03di-0000090000-a7bf61e23434d5af3f3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 20V, Negative-QTOF	splash10-03di-0080390000-bbd94c68c99ce1d43d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 40V, Negative-QTOF	splash10-052f-0090300000-32fa42f318088f416be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 10V, Positive-QTOF	splash10-014i-0000090000-0500301324d8faace840	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 20V, Positive-QTOF	splash10-014i-0000090000-0500301324d8faace840	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 40V, Positive-QTOF	splash10-01p2-0130910000-3b39955c3731cf418f43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 10V, Negative-QTOF	splash10-03di-0000090000-c92c636f5c6d201a95ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 20V, Negative-QTOF	splash10-03e9-0000890000-905f6fa96bff09406ef4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavidulol C 40V, Negative-QTOF	splash10-03xr-0160960000-41d36ceda26412d0d72e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018670

KNApSAcK ID

C00056560

Chemspider ID

30777331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752564

PDB ID

Not Available

ChEBI ID

176200

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874681

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 Flavidulol C (HMDB0039150)

MOL for HMDB0039150 (Flavidulol C)

3D MOL for HMDB0039150 (Flavidulol C)

3D SDF for HMDB0039150 (Flavidulol C)

3D-SDF for HMDB0039150 (Flavidulol C)

PDB for HMDB0039150 (Flavidulol C)

3D PDB for HMDB0039150 (Flavidulol C)

SMILES for HMDB0039150 (Flavidulol C)

INCHI for HMDB0039150 (Flavidulol C)

Structure for HMDB0039150 (Flavidulol C)

3D Structure for HMDB0039150 (Flavidulol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra