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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:33:10 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036415

Secondary Accession Numbers

HMDB36415

Metabolite Identification

Common Name

Anabsinthin

Description

Anabsinthin, also known as p-sec-amyl phenol, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Anabsinthin 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 06301305122D          

 41 48  0  0  0  0            999 V2000
   -3.8111   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8111   -7.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0068   -7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -5.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1235   -7.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8686   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -8.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -6.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937   -7.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -6.4967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1833   -6.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6792   -7.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7708   -7.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -6.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2274   -6.1387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1542   -7.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1851   -7.9460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5596   -8.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -9.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -8.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3535   -8.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053  -10.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -4.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -8.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -6.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689   -5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -6.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -5.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -5.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -8.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -5.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -6.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 11  2  0  0  0  0
 14 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 14  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 21  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 20 21  1  0  0  0  0
  8 25  2  0  0  0  0
 23 26  2  0  0  0  0
  7 27  1  1  0  0  0
  6 28  1  1  0  0  0
  6 29  1  6  0  0  0
 11 30  1  0  0  0  0
 17 31  1  6  0  0  0
 17 36  1  1  0  0  0
 24 32  1  6  0  0  0
 15 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 12 37  1  6  0  0  0
 10 38  1  1  0  0  0
 14 39  1  6  0  0  0
 13 40  1  1  0  0  0
 16 41  1  6  0  0  0
M  END

HMDB0036415
     RDKit          3D
Anabsinthin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -0.4237    2.4584   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.3737    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    0.9896    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    1.5063   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.5526   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    2.0544   -2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.9082   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    0.0824   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.0657    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.2986    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.4911    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.3460    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -2.6692    2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -0.2987    3.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.0520    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -1.2077    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.1176   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6990   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.6462   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    0.3607   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.3918   -2.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -2.1454   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -3.6536   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.8916   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.4473   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.3898    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.7176    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.5937    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.5401    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    3.5570    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    1.9803    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.8641   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -0.1727   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.1543    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -1.6406    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    2.5633   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.9942   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.9702    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.8398    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    1.7011   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -0.6630   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.7241   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -0.4397   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.8441   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    0.5595    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406   -0.5722    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -1.7166    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.3628    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -2.5888    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -3.4927    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.9464    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.4978    3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.7594    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.5290    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -3.1783    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.2990   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.5375   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.9165   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.0717   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.1516   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   -3.9560   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -4.2410   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.9499   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -2.3678   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -2.3968    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.4619   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.0027   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1644    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    2.1892   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.1990    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.5739    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.9333    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.3049   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4186   -1.7996    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 22 23  1  0
 32 33  1  0
 32 30  1  0
 15 13  1  0
 15 53  1  0
  5  4  1  0
  5  6  1  0
 31 30  2  0
  7  6  2  0
 34 36  1  0
 34 20  1  0
 34 35  1  0
 34 33  1  0
 36 18  1  0
 36 23  1  0
 36 76  1  0
 18 17  1  0
 18 19  1  0
 18 56  1  0
 20 19  1  0
 20 21  1  0
 35 17  1  0
 35  2  1  0
 35 75  1  0
 17 16  1  0
 17 55  1  0
 23 25  1  0
 23 24  1  0
 19 57  1  0
 19 58  1  0
 33 27  1  0
 33 74  1  0
 16  3  1  0
 16 13  1  0
 16 54  1  0
  2  3  2  0
  2  1  1  0
 27 26  1  0
 27 28  1  0
 27 69  1  0
 25 26  1  0
 25 65  1  0
 25 66  1  0
  3  4  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 26 67  1  0
 26 68  1  0
 13 12  1  0
 13 14  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 28 30  1  0
 28 29  1  0
 28 70  1  0
  4 10  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 11  1  0
 12 48  1  0
 12 49  1  0
 10 11  1  0
 10  8  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
  8  6  1  0
  8  9  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
M  END


  Mrv0541 06301305122D          

 41 48  0  0  0  0            999 V2000
   -3.8111   -5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561   -6.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8111   -7.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0068   -7.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -5.6775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1235   -7.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8686   -8.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436   -8.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -6.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3937   -7.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7588   -8.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3535   -8.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053  -10.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -7.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -5.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -4.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -8.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -6.8688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689   -5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -6.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -5.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -5.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -8.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -5.1867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -6.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  3  4  1  0  0  0  0
  4  9  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 11  2  0  0  0  0
 14 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 14  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 21  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 20 21  1  0  0  0  0
  8 25  2  0  0  0  0
 23 26  2  0  0  0  0
  7 27  1  1  0  0  0
  6 28  1  1  0  0  0
  6 29  1  6  0  0  0
 11 30  1  0  0  0  0
 17 31  1  6  0  0  0
 17 36  1  1  0  0  0
 24 32  1  6  0  0  0
 15 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 35  1  6  0  0  0
 33 36  1  0  0  0  0
 12 37  1  6  0  0  0
 10 38  1  1  0  0  0
 14 39  1  6  0  0  0
 13 40  1  1  0  0  0
 16 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0036415

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1

> <INCHI_KEY>
XDKZYFZYOVAAKJ-UUXZNYCFSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.635

> <EXACT_MASS>
496.282489012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.00378292863053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.713867995000001

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.703904761630387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9283120572628683

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
131.22709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036415
     RDKit          3D
Anabsinthin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -0.4237    2.4584   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.3737    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    0.9896    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    1.5063   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.5526   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    2.0544   -2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.9082   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    0.0824   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.0657    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.2986    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6553   -0.1727   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.1543    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -1.6406    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    2.5633   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4481   -1.7166    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.3628    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -2.5888    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -3.4927    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.9464    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.4978    3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.7594    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.5290    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -3.1783    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.2990   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0535    0.9165   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.0717   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.1516   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   -3.9560   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -4.2410   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.9499   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -2.3678   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -2.3968    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.4619   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.0027   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1644    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    2.1892   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.1990    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.5739    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.9333    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.3049   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.5298    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.7996    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 22 23  1  0
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  9 44  1  0
M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
HETATM    1  C   UNK     0      -7.114 -10.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.318 -11.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.318 -12.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.114 -13.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.613 -13.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.613 -10.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.564 -13.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.088 -15.125   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.548 -15.125   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.944 -11.985   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.468 -14.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.455 -12.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.209 -11.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.135 -13.633   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.439 -13.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.963 -12.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.424 -11.459   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.155 -13.628   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.812 -12.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.194 -14.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.346 -14.833   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.045 -16.205   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.044 -17.294   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.416 -16.594   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.993 -16.371   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.197 -18.815   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.028 -13.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.652  -9.394   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.011  -9.110   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.629 -15.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.424  -9.919   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.777 -17.315   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.105 -12.822   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.875 -10.452   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.934 -13.265   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.153 -12.394   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.455 -10.587   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.546 -10.498   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.736 -15.121   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.209  -9.682   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.297 -12.897   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    7    4                                                  
CONECT    4    5    3    9                                                  
CONECT    5    4   11   10                                                  
CONECT    6   10    1   28   29                                             
CONECT    7    3    8   27                                                  
CONECT    8    7    9   25                                                  
CONECT    9    4    8                                                       
CONECT   10    6   12    5   38                                             
CONECT   11    5   14   30                                                  
CONECT   12   10   13   14   37                                             
CONECT   13   12   16   34   40                                             
CONECT   14   11   15   12   39                                             
CONECT   15   14   16   21   33                                             
CONECT   16   13   17   15   41                                             
CONECT   17   16   19   31   36                                             
CONECT   18   20   19                                                       
CONECT   19   18   17                                                       
CONECT   20   18   24   21                                                  
CONECT   21   15   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   32                                                  
CONECT   25    8                                                            
CONECT   26   23                                                            
CONECT   27    7                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30   11                                                            
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   15   34   35   36                                             
CONECT   34   13   33                                                       
CONECT   35   33                                                            
CONECT   36   17   33                                                       
CONECT   37   12                                                            
CONECT   38   10                                                            
CONECT   39   14                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

COMPND    HMDB0036415
HETATM    1  C1  UNL     1      -0.424   2.458  -0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.652   1.020   0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.832   0.374   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.155   0.990   0.052  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.174   1.506  -1.290  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.471   1.553  -1.732  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.823   2.054  -2.788  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.370   0.908  -0.703  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.472   0.082  -1.343  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.358   0.066   0.070  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.778  -0.299   1.487  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.999  -1.491   2.037  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.466  -1.346   2.224  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.993  -2.669   2.868  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.198  -0.299   3.159  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.698  -1.052   0.892  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.160  -1.208   0.997  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.522  -2.118  -0.040  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.156  -1.699  -1.478  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.246  -0.646  -1.728  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.846   0.361  -2.787  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.411  -1.392  -2.203  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.896  -2.145  -1.069  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.745  -3.654  -1.337  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.403  -1.892  -0.868  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.885  -0.447  -0.828  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.157   0.390   0.210  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.852   1.718   0.512  1.00  0.00           C  
HETATM   29  C25 UNL     1       5.958   1.594   1.546  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.695   2.540   1.015  1.00  0.00           C  
HETATM   31  O5  UNL     1       3.768   3.557   1.686  1.00  0.00           O  
HETATM   32  O6  UNL     1       2.525   1.980   0.582  1.00  0.00           O  
HETATM   33  C27 UNL     1       2.802   0.864  -0.287  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.655  -0.173  -0.290  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.495   0.154   0.710  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.005  -1.641   0.078  1.00  0.00           C  
HETATM   37  H1  UNL     1       0.242   2.563  -0.892  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.347   2.994  -0.266  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.032   2.970   0.822  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.312   1.840   0.732  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.794   1.701  -0.075  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.066  -0.663  -2.035  1.00  0.00           H  
HETATM   43  H7  UNL     1      -7.148   0.724  -1.919  1.00  0.00           H  
HETATM   44  H8  UNL     1      -7.066  -0.440  -0.587  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.155  -0.844  -0.513  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.682   0.559   2.163  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.841  -0.572   1.491  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.448  -1.717   3.015  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.201  -2.363   1.400  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.993  -2.589   3.303  1.00  0.00           H  
HETATM   51  H15 UNL     1      -2.006  -3.493   2.146  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.639  -2.946   3.710  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.678  -0.498   3.981  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.076  -1.759   0.144  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.159  -1.529   1.993  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.355  -3.178   0.162  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.854  -1.299  -1.581  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.236  -2.538  -2.176  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.053   0.916  -2.514  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.648   1.072  -3.002  1.00  0.00           H  
HETATM   61  H25 UNL     1       0.642  -0.152  -3.735  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.362  -3.956  -2.191  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.052  -4.241  -0.465  1.00  0.00           H  
HETATM   64  H28 UNL     1       1.729  -3.950  -1.604  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.956  -2.368  -1.690  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.729  -2.397   0.051  1.00  0.00           H  
HETATM   67  H31 UNL     1       5.959  -0.462  -0.606  1.00  0.00           H  
HETATM   68  H32 UNL     1       4.789   0.003  -1.824  1.00  0.00           H  
HETATM   69  H33 UNL     1       4.051  -0.164   1.152  1.00  0.00           H  
HETATM   70  H34 UNL     1       5.230   2.189  -0.403  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.578   1.199   2.495  1.00  0.00           H  
HETATM   72  H36 UNL     1       6.399   2.574   1.757  1.00  0.00           H  
HETATM   73  H37 UNL     1       6.756   0.933   1.195  1.00  0.00           H  
HETATM   74  H38 UNL     1       2.902   1.305  -1.285  1.00  0.00           H  
HETATM   75  H39 UNL     1       0.903   0.530   1.658  1.00  0.00           H  
HETATM   76  H40 UNL     1       2.419  -1.800   1.079  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   35
CONECT    3    4   16
CONECT    4    5   10   40
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   41
CONECT    9   42   43   44
CONECT   10   11   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   15   16
CONECT   14   50   51   52
CONECT   15   53
CONECT   16   17   54
CONECT   17   18   35   55
CONECT   18   19   36   56
CONECT   19   20   57   58
CONECT   20   21   22   34
CONECT   21   59   60   61
CONECT   22   23
CONECT   23   24   25   36
CONECT   24   62   63   64
CONECT   25   26   65   66
CONECT   26   27   67   68
CONECT   27   28   33   69
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   74
CONECT   34   35   36
CONECT   35   75
CONECT   36   76
END

HMDB0036415
     RDKit          3D
Anabsinthin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -0.4237    2.4584   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    1.0202    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.3737    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    0.9896    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    1.5063   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    1.5526   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229    2.0544   -2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    0.9082   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    0.0824   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.0657    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.2986    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -1.4911    2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -1.3460    2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -2.6692    2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -0.2987    3.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.0520    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -1.2077    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225   -2.1176   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.6990   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.6462   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    0.3607   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.3918   -2.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -2.1454   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -3.6536   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.8916   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.4473   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.3898    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    1.7176    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9578    1.5937    1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.5401    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    3.5570    1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    1.9803    0.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.8641   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -0.1727   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.1543    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053   -1.6406    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    2.5633   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.9942   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.9702    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.8398    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944    1.7011   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   -0.6630   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1480    0.7241   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -0.4397   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.8441   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    0.5595    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8406   -0.5722    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -1.7166    3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -2.3628    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -2.5888    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -3.4927    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.9464    3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.4978    3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.7594    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.5290    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -3.1783    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -1.2990   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -2.5375   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.9165   -2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.0717   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -0.1516   -3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   -3.9560   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -4.2410   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -3.9499   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -2.3678   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288   -2.3968    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586   -0.4619   -0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    0.0027   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1644    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298    2.1892   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    1.1990    2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.5739    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    0.9333    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.3049   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.5298    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.7996    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 22 23  1  0
 32 33  1  0
 32 30  1  0
 15 13  1  0
 15 53  1  0
  5  4  1  0
  5  6  1  0
 31 30  2  0
  7  6  2  0
 34 36  1  0
 34 20  1  0
 34 35  1  0
 34 33  1  0
 36 18  1  0
 36 23  1  0
 36 76  1  0
 18 17  1  0
 18 19  1  0
 18 56  1  0
 20 19  1  0
 20 21  1  0
 35 17  1  0
 35  2  1  0
 35 75  1  0
 17 16  1  0
 17 55  1  0
 23 25  1  0
 23 24  1  0
 19 57  1  0
 19 58  1  0
 33 27  1  0
 33 74  1  0
 16  3  1  0
 16 13  1  0
 16 54  1  0
  2  3  2  0
  2  1  1  0
 27 26  1  0
 27 28  1  0
 27 69  1  0
 25 26  1  0
 25 65  1  0
 25 66  1  0
  3  4  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 26 67  1  0
 26 68  1  0
 13 12  1  0
 13 14  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 28 30  1  0
 28 29  1  0
 28 70  1  0
  4 10  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 11  1  0
 12 48  1  0
 12 49  1  0
 10 11  1  0
 10  8  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
  8  6  1  0
  8  9  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(1-Methylbutyl)-phenol	HMDB
4-(1-Methylbutyl)phenol	HMDB
4-Sec-amylphenol	HMDB
4-Sec-pentyl-phenol	HMDB
p-(1-Methylbutyl)-phenol	HMDB
p-(1-METHYLBUTYL)phenol	HMDB
p-(Sec-pentyl)-phenol	HMDB
p-Sec-amyl phenol	HMDB
p-Sec-amyl-phenol	HMDB
p-Sec-amylphenol	HMDB
Phenol, p-sec-amyl- (6ci)	HMDB

Chemical Formula

C₃₀H₄₀O₆

Average Molecular Weight

496.635

Monoisotopic Molecular Weight

496.282489012

IUPAC Name

(2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

Traditional Name

CAS Registry Number

6903-12-4

SMILES

[H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]

InChI Identifier

InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,19-,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1

InChI Key

XDKZYFZYOVAAKJ-UUXZNYCFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036415)
Membrane (HMDB: HMDB0036415)

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 °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	0.0081 g/L	ALOGPS
logP	3.43	ALOGPS
logP	2.71	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	131.23 m³·mol⁻¹	ChemAxon
Polarizability	59 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	243.337	30932474
DeepCCS	[M+Na]+	217.111	30932474
AllCCS	[M+H]+	214.4	32859911
AllCCS	[M+H-H2O]+	212.8	32859911
AllCCS	[M+NH4]+	215.8	32859911
AllCCS	[M+Na]+	216.2	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	216.7	32859911
AllCCS	[M+HCOO]-	218.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anabsinthin	[H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]	4318.0	Standard polar	33892256
Anabsinthin	[H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]	3589.9	Standard non polar	33892256
Anabsinthin	[H][C@]12C[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]	4299.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anabsinthin,1TMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3587.1	Semi standard non polar	33892256
Anabsinthin,1TBDMS,isomer #1	CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]2[C@@H]3C[C@@]4(C)O[C@]5(C)CC[C@H]6[C@H](C)C(=O)O[C@@H]6C4([C@@H]12)[C@@H]35	3805.1	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 - Anabsinthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ue9-0024900000-a8db7b07011c7aead87b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsinthin GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-1011490000-8f3e7ea7e9651e96f93b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsinthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsinthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anabsinthin GC-MS ("Anabsinthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Anabsinthin 10V, Positive-QTOF	splash10-004j-0000900000-ff81bea167a9802ed83d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 20V, Positive-QTOF	splash10-0pk9-0000900000-bfdb3b179b2c8fbcca88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 40V, Positive-QTOF	splash10-0udi-3133900000-55f57278d5692f0aea3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 10V, Negative-QTOF	splash10-0f6t-0000900000-20cee9f16791d855b34e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 20V, Negative-QTOF	splash10-0f92-0000900000-eb8fc35c02d167519a32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 40V, Negative-QTOF	splash10-0k92-4005900000-85433c1ef9c956a575d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 10V, Negative-QTOF	splash10-0002-0000900000-3ce13dc0a54418d1eaa7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 20V, Negative-QTOF	splash10-0002-0000900000-203c0edb2677a68eb1fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 40V, Negative-QTOF	splash10-009e-1000900000-e4fabbd4941665f63ab8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 10V, Positive-QTOF	splash10-0002-0000900000-afff19a91c925fa0c771	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 20V, Positive-QTOF	splash10-002b-0000900000-d9d8a6d496df885d1281	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anabsinthin 40V, Positive-QTOF	splash10-05bk-1014900000-8dc2751b356fe9a34403	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

FDB015297

KNApSAcK ID

C00020969

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Anabsinthin (HMDB0036415)

MOL for HMDB0036415 (Anabsinthin)

3D MOL for HMDB0036415 (Anabsinthin)

3D SDF for HMDB0036415 (Anabsinthin)

3D-SDF for HMDB0036415 (Anabsinthin)

PDB for HMDB0036415 (Anabsinthin)

3D PDB for HMDB0036415 (Anabsinthin)

SMILES for HMDB0036415 (Anabsinthin)

INCHI for HMDB0036415 (Anabsinthin)

Structure for HMDB0036415 (Anabsinthin)

3D Structure for HMDB0036415 (Anabsinthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra