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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:54:31 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039444

Secondary Accession Numbers

HMDB39444

Metabolite Identification

Common Name

24alpha-Methyllophenol

Description

24alpha-Methyllophenol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 24alpha-Methyllophenol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061311092D          

 30 33  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END

HMDB0039444
     RDKit          3D
24alpha-Methyllophenol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.8456    1.5081   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.0349    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.3416    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.4254   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -0.5924   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.0469    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.4113   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.0926    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -2.5148    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.3070    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.1841   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.4397   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.6601    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.7343    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    1.9002    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    2.0030    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.7537    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    1.0967    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    0.1901    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    1.0566   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.2541   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    0.9249   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.1801   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.2960   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.5970    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.5017    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.7236    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.7797    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.5684    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.4381    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1967    2.4004    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337    0.7374   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.8259   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.5883   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.8857    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    0.4347    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.0514    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -0.9459    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -0.7741   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299    0.3542   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.4079   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -2.1188    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -1.0353    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4479   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.6493    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.0170    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -3.1262    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -2.5861   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -3.0051    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.7772    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.5132   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.1217   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.1882   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.4379   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.5381    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    2.8542    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    2.4097    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.7863    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.3236    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3561    2.1291    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -0.3463    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.5099    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.7842    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    0.2651   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    2.9587   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    0.4274   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9498   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    0.7881   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.7393   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -1.9075    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.4410   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.5393   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -0.6849    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.8706   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.6074    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -2.6003    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.1270   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.0316    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.4701    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.1173    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
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 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END


  Mrv0541 05061311092D          

 30 33  0  0  0  0            999 V2000
    8.1843   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -3.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21  5  1  0  0  0  0
 22 10  2  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 22  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
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 28 25  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039444

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3

> <INCHI_KEY>
AOQRDALGACAKHI-UHFFFAOYSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.240233006058176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
7.764880953333335

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.63669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039444
     RDKit          3D
24alpha-Methyllophenol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.8456    1.5081   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.0349    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.3416    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.4254   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -0.5924   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.0469    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.4113   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.0926    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -2.5148    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.3070    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.1841   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.4397   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.6601    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.7343    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    1.9002    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    2.0030    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.7537    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    1.0967    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    0.1901    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    1.0566   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.2541   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    0.9249   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.1801   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.2960   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.5970    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.5017    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.7236    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.7797    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.5684    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.4381    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1967    2.4004    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337    0.7374   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.8259   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.5883   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.8857    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    0.4347    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.0514    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -0.9459    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -0.7741   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299    0.3542   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.4079   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -2.1188    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -1.0353    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4479   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.6493    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.0170    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -3.1262    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -2.5861   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -3.0051    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.7772    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.5132   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.1217   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.1882   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.4379   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.5381    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    2.8542    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    2.4097    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.7863    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.3236    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3561    2.1291    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -0.3463    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.5099    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.7842    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    0.2651   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    2.9587   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    0.4274   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9498   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    0.7881   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.7393   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -1.9075    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.4410   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.5393   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -0.6849    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.8706   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.6074    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -2.6003    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.1270   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.0316    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.4701    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.1173    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 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      15.277  -3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.944  -5.791   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.610  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.609  -5.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.218  -3.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.013  -5.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.380  -6.212   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.276  -4.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.943  -3.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.301  -2.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.795  -2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.114  -1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.608  -1.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.886  -5.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.633  -6.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.392  -5.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.873  -6.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.944  -4.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.610  -3.481   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.609  -4.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.188  -4.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.332  -3.283   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275  -3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.319  -3.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.838  -2.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.856  -4.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.663  -5.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.868  -4.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.349  -5.067   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.170  -6.028   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   23                                                       
CONECT   13   12   25                                                       
CONECT   14   16   26                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    8   18                                                  
CONECT   20    4    9   23                                                  
CONECT   21    5   24   27                                                  
CONECT   22   10   25   26                                                  
CONECT   23   12   20   28                                                  
CONECT   24   11   21   29                                                  
CONECT   25   13   22   28                                                  
CONECT   26   14   22   29                                                  
CONECT   27   15   21   30                                                  
CONECT   28    6   16   23   25                                             
CONECT   29    7   17   24   26                                             
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039444
HETATM    1  C1  UNL     1       7.846   1.508  -0.490  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.545   1.035   0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.603   1.342   1.599  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.399  -0.425  -0.169  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.367  -0.592  -1.674  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.169  -1.047   0.404  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.899  -0.411  -0.097  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.664  -1.093   0.535  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.753  -2.515   0.116  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.507  -0.307   0.124  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.216  -0.184  -1.340  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.190   0.440  -1.340  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.531   0.660   0.115  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.939   0.734   0.441  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.541   1.900   0.591  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.960   2.003   0.920  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.759   0.754   0.819  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.141   1.097   0.345  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.167   0.190   1.013  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.332   1.057  -1.123  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.992   2.254  -1.504  1.00  0.00           O  
HETATM   22  C21 UNL     1      -5.126   0.925  -1.955  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.972   0.180  -1.408  1.00  0.00           C  
HETATM   24  C23 UNL     1      -4.074  -0.296  -0.006  1.00  0.00           C  
HETATM   25  C24 UNL     1      -4.853  -1.597   0.030  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.712  -0.502   0.616  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.006  -1.724   0.114  1.00  0.00           C  
HETATM   28  C27 UNL     1      -0.546  -1.780   0.288  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.171  -0.568   0.737  1.00  0.00           C  
HETATM   30  C29 UNL     1       0.193  -0.438   2.245  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.197   2.400   0.083  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.634   0.737  -0.432  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.659   1.826  -1.522  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.724   1.588  -0.377  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.525   1.886   1.907  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.546   0.435   2.243  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.759   2.051   1.838  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.278  -0.946   0.258  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.403  -0.774  -2.014  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.030   0.354  -2.128  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.672  -1.408  -1.957  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.174  -2.119   0.086  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.203  -1.035   1.511  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.839  -0.448  -1.204  1.00  0.00           H  
HETATM   45  H15 UNL     1       3.906   0.649   0.228  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.841  -1.017   1.622  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.863  -3.126   0.202  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.245  -2.586  -0.886  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.506  -3.005   0.808  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.734   0.777   0.440  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.954   0.513  -1.788  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.246  -1.122  -1.892  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.902  -0.188  -1.872  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.103   1.438  -1.816  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.069   1.538   0.449  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.996   2.854   0.474  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.046   2.410   1.970  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.406   2.786   0.273  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.882   0.324   1.853  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.356   2.129   0.757  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.754  -0.346   1.882  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.638  -0.510   0.261  1.00  0.00           H  
HETATM   63  H33 UNL     1      -8.024   0.784   1.395  1.00  0.00           H  
HETATM   64  H34 UNL     1      -7.091   0.265  -1.403  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.622   2.959  -0.918  1.00  0.00           H  
HETATM   66  H36 UNL     1      -5.435   0.427  -2.924  1.00  0.00           H  
HETATM   67  H37 UNL     1      -4.796   1.950  -2.303  1.00  0.00           H  
HETATM   68  H38 UNL     1      -3.050   0.788  -1.511  1.00  0.00           H  
HETATM   69  H39 UNL     1      -3.746  -0.739  -2.032  1.00  0.00           H  
HETATM   70  H40 UNL     1      -5.139  -1.907   1.044  1.00  0.00           H  
HETATM   71  H41 UNL     1      -4.222  -2.441  -0.375  1.00  0.00           H  
HETATM   72  H42 UNL     1      -5.697  -1.539  -0.688  1.00  0.00           H  
HETATM   73  H43 UNL     1      -2.926  -0.685   1.713  1.00  0.00           H  
HETATM   74  H44 UNL     1      -2.333  -1.871  -0.953  1.00  0.00           H  
HETATM   75  H45 UNL     1      -2.475  -2.607   0.642  1.00  0.00           H  
HETATM   76  H46 UNL     1      -0.275  -2.600   1.024  1.00  0.00           H  
HETATM   77  H47 UNL     1      -0.108  -2.127  -0.684  1.00  0.00           H  
HETATM   78  H48 UNL     1       1.116   0.032   2.625  1.00  0.00           H  
HETATM   79  H49 UNL     1       0.117  -1.470   2.656  1.00  0.00           H  
HETATM   80  H50 UNL     1      -0.705   0.117   2.537  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   29   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   29   55
CONECT   14   15   15   26
CONECT   15   16   56
CONECT   16   17   57   58
CONECT   17   18   24   59
CONECT   18   19   20   60
CONECT   19   61   62   63
CONECT   20   21   22   64
CONECT   21   65
CONECT   22   23   66   67
CONECT   23   24   68   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30
CONECT   30   78   79   80
END

HMDB0039444
     RDKit          3D
24alpha-Methyllophenol
 80 83  0  0  0  0  0  0  0  0999 V2000
    7.8456    1.5081   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.0349    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    1.3416    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3986   -0.4254   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3670   -0.5924   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693   -1.0469    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.4113   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.0926    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -2.5148    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.3070    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.1841   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.4397   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.6601    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.7343    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    1.9002    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    2.0030    0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594    0.7537    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    1.0967    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1672    0.1901    1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3320    1.0566   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.2541   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262    0.9249   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    0.1801   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.2960   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -1.5970    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.5017    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.7236    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.7797    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.5684    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.4381    2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1967    2.4004    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337    0.7374   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.8259   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.5883   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.8857    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    0.4347    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7587    2.0514    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -0.9459    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029   -0.7741   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299    0.3542   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.4079   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -2.1188    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -1.0353    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4479   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    0.6493    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.0170    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -3.1262    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -2.5861   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -3.0051    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    0.7772    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535    0.5132   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.1217   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -0.1882   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.4379   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.5381    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961    2.8542    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    2.4097    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061    2.7863    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.3236    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3561    2.1291    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540   -0.3463    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.5099    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241    0.7842    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0911    0.2651   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6218    2.9587   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    0.4274   -2.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960    1.9498   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    0.7881   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -0.7393   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -1.9075    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -2.4410   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -1.5393   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261   -0.6849    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.8706   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.6074    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745   -2.6003    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.1270   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.0316    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.4701    2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    0.1173    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24a-Methyllophenol	Generator
24Α-methyllophenol	Generator

Chemical Formula

C₂₉H₅₀O

Average Molecular Weight

414.7067

Monoisotopic Molecular Weight

414.386166222

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

CAS Registry Number

33903-17-2

SMILES

CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3

InChI Key

AOQRDALGACAKHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039444)
Cell membrane (HMDB: HMDB0039444)

Biofluid or Excreta

Urine (HMDB: HMDB0039444)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039444)

Cellular substructure

Extracellular (HMDB: HMDB0039444)
Membrane (HMDB: HMDB0039444)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039444)

Source

Endogenous

Endogenous (HMDB: HMDB0039444)

Plant

Fabaceae (HMDB: HMDB0039444)

Animal

Animal (HMDB: HMDB0039444)

Exogenous

Food

Food (HMDB: HMDB0039444)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039444)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039444)

Cellular process

Cell signaling (HMDB: HMDB0039444)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039444)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039444)

Nutrient

Nutrient (HMDB: HMDB0039444)

Molecular messenger

Signaling molecule (HMDB: HMDB0039444)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039444)

Emulsifier (HMDB: HMDB0039444)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 141 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.4e-05 g/L	ALOGPS
logP	7.12	ALOGPS
logP	7.76	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.64 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.137	31661259
DarkChem	[M-H]-	195.403	31661259
DeepCCS	[M-2H]-	237.422	30932474
DeepCCS	[M+Na]+	212.738	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.5	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	209.0	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24alpha-Methyllophenol	CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C	3017.1	Standard polar	33892256
24alpha-Methyllophenol	CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C	3153.1	Standard non polar	33892256
24alpha-Methyllophenol	CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C	3314.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24alpha-Methyllophenol,1TMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O[Si](C)(C)C)CCC4(C)C3CCC21C	3376.1	Semi standard non polar	33892256
24alpha-Methyllophenol,1TBDMS,isomer #1	CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C	3597.7	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 - 24alpha-Methyllophenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-2019000000-170595da2e486bd26603	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24alpha-Methyllophenol GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-3003900000-64511300f1d2a4013501	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24alpha-Methyllophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24alpha-Methyllophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 24alpha-Methyllophenol 10V, Positive-QTOF	splash10-014j-1019500000-f531044866f43b9b308c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 20V, Positive-QTOF	splash10-05n1-6129100000-2fe1b9587c7b572a6f26	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 40V, Positive-QTOF	splash10-000i-9074000000-93681ddefd5d3652bd7e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 10V, Negative-QTOF	splash10-03di-0002900000-ad04aefe19b430ee2923	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 20V, Negative-QTOF	splash10-03di-0004900000-997c8c777f8db774fa4d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 40V, Negative-QTOF	splash10-000t-2009000000-c4ee9296ac63d5bd6783	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 10V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 20V, Negative-QTOF	splash10-03di-0000900000-eda302082c5114b2ab3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 40V, Negative-QTOF	splash10-03di-0006900000-0b78c1a163edc227faff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 10V, Positive-QTOF	splash10-066r-1029500000-a8692fae9fcea428c7b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 20V, Positive-QTOF	splash10-0a4i-9334200000-ec8dce425923ae4acb57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24alpha-Methyllophenol 40V, Positive-QTOF	splash10-0a4l-9640000000-21335d3f352374a279e7	2021-09-23	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

FDB019043

KNApSAcK ID

Not Available

Chemspider ID

4477948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319707

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 24alpha-Methyllophenol (HMDB0039444)

MOL for HMDB0039444 (24alpha-Methyllophenol)

3D MOL for HMDB0039444 (24alpha-Methyllophenol)

3D SDF for HMDB0039444 (24alpha-Methyllophenol)

3D-SDF for HMDB0039444 (24alpha-Methyllophenol)

PDB for HMDB0039444 (24alpha-Methyllophenol)

3D PDB for HMDB0039444 (24alpha-Methyllophenol)

SMILES for HMDB0039444 (24alpha-Methyllophenol)

INCHI for HMDB0039444 (24alpha-Methyllophenol)

Structure for HMDB0039444 (24alpha-Methyllophenol)

3D Structure for HMDB0039444 (24alpha-Methyllophenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra