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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:27:14 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038171

Secondary Accession Numbers

HMDB38171

Metabolite Identification

Common Name

Absintholide

Description

Absintholide belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Absintholide 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 01251307012D          

 40 46  0  0  0  0            999 V2000
   -1.0038    1.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8081    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3588    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9107    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    0.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9641    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3317    2.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1122    0.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5971    0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.2994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276    0.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0163    3.4955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2120    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    2.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312   -0.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6884   -1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -0.0540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8081    0.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8719   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    4.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 26  1  0  0  0  0
 25  6  1  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 22 28  1  1  0  0  0
  8 29  2  0  0  0  0
  7 30  1  1  0  0  0
  4 31  1  1  0  0  0
  1 32  1  6  0  0  0
  1 33  1  1  0  0  0
 14 34  1  1  0  0  0
  9 35  1  1  0  0  0
  9 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  2  0  0  0  0
  4 17  1  6  0  0  0
  7 18  1  6  0  0  0
 17 39  1  1  0  0  0
 18 40  1  1  0  0  0
 13 21  1  1  0  0  0
 12 19  1  6  0  0  0
 25 24  1  1  0  0  0
 26 22  1  6  0  0  0
M  END

HMDB0038171
     RDKit          3D
Absintholide
 76 82  0  0  0  0  0  0  0  0999 V2000
    6.5754   -0.9886   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    0.1809   -0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4296    0.5426    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    0.8988    1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.4224    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.3806    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.3765    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.9150   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.7830    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0081   -2.1126    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -3.1024    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.7142    1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2209   -0.5383    3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.0562    1.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0282    1.2174    1.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2540    2.2525    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.1009    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1211    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5755   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7131    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -1.7365   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -2.7598   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.3678   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269    0.0426    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4284   -0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0227    1.5625   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.9038   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.2764   -0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4361    3.2676    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    2.9506   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.9662    1.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -1.8777    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.6842   -1.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3537   -1.6135   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.5983   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.0612   -2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.0886   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.3719   -0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6099   -0.6536   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -1.5789   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -1.6647    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.0246   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.4003   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -2.6138   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.8575    3.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.2119    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5100    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.0336    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.4998    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.8850    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.7993   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -0.2941   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.9690    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7436    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    0.1320    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    0.8321    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    2.4020   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640    1.2397   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.7811   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.0378   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    4.1003    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.7620   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.8107    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    3.0047   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.8581    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.4222    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -2.0782    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -1.2118   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.6486   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.6853   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.3147   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.0831   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6300   -0.2868   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4439   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 14 15  1  0
 15 16  1  0
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 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 18 31  1  0
 31 32  1  1
  8 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
 38  6  1  0
 12  7  1  0
 31 14  1  0
 31  9  1  0
 28 17  1  0
 25 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  6 43  1  6
  9 44  1  6
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 16 50  1  0
 19 51  1  6
 23 52  1  6
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 24 54  1  0
 24 55  1  0
 25 56  1  1
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 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  1
M  END


  Mrv0541 01251307012D          

 40 46  0  0  0  0            999 V2000
   -1.0038    1.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8081    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258    1.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3588    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9107    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    0.8499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9641    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    2.6739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3317    2.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1122    0.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2120    3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8081    0.1295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8719   -2.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    4.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 26  1  0  0  0  0
 25  6  1  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 22 28  1  1  0  0  0
  8 29  2  0  0  0  0
  7 30  1  1  0  0  0
  4 31  1  1  0  0  0
  1 32  1  6  0  0  0
  1 33  1  1  0  0  0
 14 34  1  1  0  0  0
  9 35  1  1  0  0  0
  9 36  1  6  0  0  0
 19 37  1  1  0  0  0
 20 38  2  0  0  0  0
  4 17  1  6  0  0  0
  7 18  1  6  0  0  0
 17 39  1  1  0  0  0
 18 40  1  1  0  0  0
 13 21  1  1  0  0  0
 12 19  1  6  0  0  0
 25 24  1  1  0  0  0
 26 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0038171

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ANVQPXYQHSOZNE-UMDUJLOZSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.6179

> <EXACT_MASS>
526.256668192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.40580582346502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.0²,¹⁴.0³,¹².0⁴,⁸.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-3(12),16(25)-diene-6,19,26-trione

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.9449425789999994

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949575108711326

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.25812884585505

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0622242367858554

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
135.6456

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.0²,¹⁴.0³,¹².0⁴,⁸.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-3(12),16(25)-diene-6,19,26-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038171
     RDKit          3D
Absintholide
 76 82  0  0  0  0  0  0  0  0999 V2000
    6.5754   -0.9886   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    0.1809   -0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4296    0.5426    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    0.8988    1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.4224    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.3806    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.3765    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.9150   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.7830    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0081   -2.1126    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -3.1024    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.7142    1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2209   -0.5383    3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.0562    1.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0282    1.2174    1.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2540    2.2525    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.1009    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1211    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5755   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7131    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -1.7365   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -2.7598   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.3678   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269    0.0426    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4284   -0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0227    1.5625   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.9038   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.2764   -0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4361    3.2676    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    2.9506   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.9662    1.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -1.8777    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.6842   -1.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3537   -1.6135   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.5983   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.0612   -2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.0886   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.3719   -0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6099   -0.6536   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -1.5789   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -1.6647    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.0246   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.4003   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -2.6138   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.8575    3.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.2119    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5100    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.0336    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.4998    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.8850    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.7993   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -0.2941   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.9690    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7436    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    0.1320    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    0.8321    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    2.4020   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640    1.2397   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.7811   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.0378   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    4.1003    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.7620   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.8107    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    3.0047   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.8581    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.4222    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -2.0782    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -1.2118   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.6486   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.6853   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.3147   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.0831   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.0509   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.9444   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.2868   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4439   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 18 31  1  0
 31 32  1  1
  8 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
 38  6  1  0
 12  7  1  0
 31 14  1  0
 31  9  1  0
 28 17  1  0
 25 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  6 43  1  6
  9 44  1  6
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 16 50  1  0
 19 51  1  6
 23 52  1  6
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  1
M  END

HEADER    PROTEIN                                 25-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-13         0                                  
HETATM    1  C   UNK     0      -1.874   3.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.375   3.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.043   1.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.795   2.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.670   2.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.670   0.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.795   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700   1.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.253   1.586   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.266   2.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.991   4.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.635   4.991   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.219   4.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.809   0.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.715   1.656   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.809   2.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.345   2.426   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.345   0.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.497   6.525   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.996   6.868   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.206   5.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.165  -1.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.152  -2.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.736  -1.635   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.874  -0.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.375   0.242   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.494  -3.741   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.699  -1.218   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.240   1.629   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.271  -1.081   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.271   4.340   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      -1.531   4.861   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.963   4.448   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.285  -1.055   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.858   0.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.741   1.188   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.657   7.538   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.390   8.284   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.200   3.959   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       4.211  -0.649   0.000  0.00  0.00           H+0
CONECT    1    2    5   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2   26                                                       
CONECT    4    5    8   31   17                                             
CONECT    5    1    4    6                                                  
CONECT    6   25    7    5                                                  
CONECT    7    6    8   30   18                                             
CONECT    8    7    4   29                                                  
CONECT    9   10   15   35   36                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   16   12   21                                                  
CONECT   14   15   18   34                                                  
CONECT   15    9   14   16                                                  
CONECT   16   13   17   15                                                  
CONECT   17   16   18    4   39                                             
CONECT   18   17   14    7   40                                             
CONECT   19   20   37   12                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   13                                                       
CONECT   22   23   28   26                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25    6   26   24                                                  
CONECT   26    3   25   22                                                  
CONECT   27   23                                                            
CONECT   28   22                                                            
CONECT   29    8                                                            
CONECT   30    7                                                            
CONECT   31    4                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34   14                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

COMPND    HMDB0038171
HETATM    1  C1  UNL     1       6.575  -0.989  -0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.586   0.181  -0.273  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.430   0.543   1.171  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.343   0.899   1.958  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.083   0.422   1.522  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.292   0.381   0.351  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.028  -0.377   0.559  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.205  -0.915  -0.359  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.174  -1.783   0.337  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.008  -2.113   1.532  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.315  -3.102   2.103  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.402  -0.714   1.862  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.221  -0.538   3.046  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.031  -0.056   1.896  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.028   1.217   1.121  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.254   2.253   2.059  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.236   1.101   0.240  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.719  -0.121   0.258  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.975  -0.575  -0.435  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.523  -1.713   0.207  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.872  -1.737  -0.100  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.593  -2.760  -0.144  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.371  -0.368  -0.379  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.327   0.043   0.745  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.092   0.428  -0.271  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.023   1.562  -1.241  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.627   1.904  -1.647  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.736   2.276  -0.506  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.436   3.268   0.409  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.631   2.951  -1.031  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.860  -0.966   1.052  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.587  -1.878   2.012  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.318  -0.684  -1.818  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.354  -1.614  -2.570  1.00  0.00           C  
HETATM   35  O8  UNL     1       0.999   0.598  -2.216  1.00  0.00           O  
HETATM   36  C28 UNL     1       2.694  -1.061  -2.342  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.769  -0.089  -1.996  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.233  -0.372  -0.591  1.00  0.00           C  
HETATM   39  H1  UNL     1       7.610  -0.654  -0.437  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.299  -1.579  -1.268  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.377  -1.665   0.505  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.898   1.025  -0.893  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.153   1.400  -0.036  1.00  0.00           H  
HETATM   44  H6  UNL     1      -0.164  -2.614  -0.234  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.618  -0.857   3.941  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.091  -1.212   3.014  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.462   0.510   3.202  1.00  0.00           H  
HETATM   48  H10 UNL     1      -0.351   0.034   2.932  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.864   1.500   0.573  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.704   1.885   2.872  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.744  -0.799  -1.474  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.857  -0.294  -1.355  1.00  0.00           H  
HETATM   53  H15 UNL     1      -6.014   0.969   1.231  1.00  0.00           H  
HETATM   54  H16 UNL     1      -6.362  -0.744   1.537  1.00  0.00           H  
HETATM   55  H17 UNL     1      -7.370   0.132   0.371  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.025   0.832   0.758  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.604   2.402  -0.833  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.564   1.240  -2.169  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.690   2.781  -2.340  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.189   1.038  -2.163  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.737   4.100   0.713  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.279   3.762  -0.089  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.799   2.811   1.339  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.653   3.005  -2.014  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.765  -2.858   1.525  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.488  -1.422   2.439  1.00  0.00           H  
HETATM   67  H29 UNL     1      -0.888  -2.078   2.858  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.663  -1.212  -2.571  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.440  -2.649  -2.178  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.747  -1.685  -3.627  1.00  0.00           H  
HETATM   71  H33 UNL     1       1.461   1.315  -1.740  1.00  0.00           H  
HETATM   72  H34 UNL     1       2.894  -2.083  -2.006  1.00  0.00           H  
HETATM   73  H35 UNL     1       2.591  -1.051  -3.467  1.00  0.00           H  
HETATM   74  H36 UNL     1       3.434   0.944  -2.073  1.00  0.00           H  
HETATM   75  H37 UNL     1       4.630  -0.287  -2.680  1.00  0.00           H  
HETATM   76  H38 UNL     1       4.171  -1.444  -0.320  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   38   42
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   38   43
CONECT    7    8    8   12
CONECT    8    9   33
CONECT    9   10   31   44
CONECT   10   11   11   12
CONECT   12   13   14
CONECT   13   45   46   47
CONECT   14   15   31   48
CONECT   15   16   17   49
CONECT   16   50
CONECT   17   18   18   28
CONECT   18   19   31
CONECT   19   20   25   51
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   25   52
CONECT   24   53   54   55
CONECT   25   26   56
CONECT   26   27   57   58
CONECT   27   28   59   60
CONECT   28   29   30
CONECT   29   61   62   63
CONECT   30   64
CONECT   31   32
CONECT   32   65   66   67
CONECT   33   34   35   36
CONECT   34   68   69   70
CONECT   35   71
CONECT   36   37   72   73
CONECT   37   38   74   75
CONECT   38   76
END

HMDB0038171
     RDKit          3D
Absintholide
 76 82  0  0  0  0  0  0  0  0999 V2000
    6.5754   -0.9886   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    0.1809   -0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4296    0.5426    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    0.8988    1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    0.4224    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.3806    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.3765    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.9150   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.7830    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0081   -2.1126    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -3.1024    2.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.7142    1.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2209   -0.5383    3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.0562    1.8961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0282    1.2174    1.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2540    2.2525    2.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    1.1009    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -0.1211    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9746   -0.5755   -0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5230   -1.7131    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8719   -1.7365   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930   -2.7598   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3710   -0.3678   -0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269    0.0426    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921    0.4284   -0.2714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0227    1.5625   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.9038   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.2764   -0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4361    3.2676    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    2.9506   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -0.9662    1.0517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5867   -1.8777    2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -0.6842   -1.8182 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3537   -1.6135   -2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.5983   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.0612   -2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -0.0886   -1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.3719   -0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6099   -0.6536   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -1.5789   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -1.6647    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.0246   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    1.4003   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -2.6138   -0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.8575    3.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907   -1.2119    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    0.5100    3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.0336    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.4998    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    1.8850    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -0.7993   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574   -0.2941   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    0.9690    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -0.7436    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    0.1320    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    0.8321    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    2.4020   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640    1.2397   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    2.7811   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.0378   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    4.1003    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.7620   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    2.8107    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    3.0047   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.8581    1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.4222    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -2.0782    2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -1.2118   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -2.6486   -2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7471   -1.6853   -3.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    1.3147   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.0831   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -1.0509   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.9444   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.2868   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -1.4439   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 18 31  1  0
 31 32  1  1
  8 33  1  0
 33 34  1  0
 33 35  1  1
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38  2  1  0
 38  6  1  0
 12  7  1  0
 31 14  1  0
 31  9  1  0
 28 17  1  0
 25 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  6 43  1  6
  9 44  1  6
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  6
 16 50  1  0
 19 51  1  6
 23 52  1  6
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₈

Average Molecular Weight

526.6179

Monoisotopic Molecular Weight

526.256668192

IUPAC Name

(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.0²,¹⁴.0³,¹².0⁴,⁸.0¹⁶,²⁵.0¹⁷,²¹]hexacosa-3(12),16(25)-diene-6,19,26-trione

Traditional Name

CAS Registry Number

91997-90-9

SMILES

[H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C

InChI Identifier

InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1

InChI Key

ANVQPXYQHSOZNE-UMDUJLOZSA-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
Prostaglandin skeleton
Eicosanoid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038171)

Cellular substructure

Extracellular (HMDB: HMDB0038171)
Cytoplasm (HMDB: HMDB0038171)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038171)

Source

Endogenous

Endogenous (HMDB: HMDB0038171)

Plant

Plant (HMDB: HMDB0038171)

Animal

Animal (HMDB: HMDB0038171)

Exogenous

Food

Food (HMDB: HMDB0038171)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038171)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038171)

Cellular process

Cell signaling (HMDB: HMDB0038171)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038171)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038171)

Nutrient

Nutrient (HMDB: HMDB0038171)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038171)

Emulsifier (HMDB: HMDB0038171)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 228 °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	0.28 g/L	ALOGPS
logP	2.12	ALOGPS
logP	0.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.65 m³·mol⁻¹	ChemAxon
Polarizability	55.41 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	251.25	30932474
DeepCCS	[M+Na]+	225.109	30932474
AllCCS	[M+H]+	219.3	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	220.6	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	222.1	32859911
AllCCS	[M+Na-2H]-	223.9	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Absintholide	[H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C	4475.6	Standard polar	33892256
Absintholide	[H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C	3574.4	Standard non polar	33892256
Absintholide	[H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C	4618.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Absintholide,1TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3813.5	Semi standard non polar	33892256
Absintholide,1TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3813.5	Semi standard non polar	33892256
Absintholide,1TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3773.1	Semi standard non polar	33892256
Absintholide,1TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3773.1	Semi standard non polar	33892256
Absintholide,1TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3813.7	Semi standard non polar	33892256
Absintholide,1TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3813.7	Semi standard non polar	33892256
Absintholide,1TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3686.8	Semi standard non polar	33892256
Absintholide,1TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3686.8	Semi standard non polar	33892256
Absintholide,2TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3755.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3755.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3801.5	Semi standard non polar	33892256
Absintholide,2TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3801.5	Semi standard non polar	33892256
Absintholide,2TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3683.9	Semi standard non polar	33892256
Absintholide,2TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3683.9	Semi standard non polar	33892256
Absintholide,2TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3778.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	3778.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #5	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3632.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #5	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3632.2	Semi standard non polar	33892256
Absintholide,2TMS,isomer #6	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3668.1	Semi standard non polar	33892256
Absintholide,2TMS,isomer #6	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3668.1	Semi standard non polar	33892256
Absintholide,3TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3749.3	Semi standard non polar	33892256
Absintholide,3TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3749.3	Semi standard non polar	33892256
Absintholide,3TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3616.1	Semi standard non polar	33892256
Absintholide,3TMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3616.1	Semi standard non polar	33892256
Absintholide,3TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3650.4	Semi standard non polar	33892256
Absintholide,3TMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3650.4	Semi standard non polar	33892256
Absintholide,3TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3622.0	Semi standard non polar	33892256
Absintholide,3TMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3622.0	Semi standard non polar	33892256
Absintholide,4TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3602.2	Semi standard non polar	33892256
Absintholide,4TMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C)CC[C@@H]12	3689.6	Standard non polar	33892256
Absintholide,1TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4051.5	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4051.5	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4022.6	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4022.6	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4059.2	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4059.2	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3910.6	Semi standard non polar	33892256
Absintholide,1TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	3910.6	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4228.5	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4228.5	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4278.2	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4278.2	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4116.8	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4116.8	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4251.7	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O)CC[C@@H]12	4251.7	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #5	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4050.8	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #5	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4050.8	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #6	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4095.2	Semi standard non polar	33892256
Absintholide,2TBDMS,isomer #6	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4095.2	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4430.3	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #1	C[C@@H]1C(=O)O[C@@H]2C3=C([C@H]4C(=O)[C@]3(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C5=C([C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@]5(C)O[Si](C)(C)C(C)(C)C)[C@@]43C)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4430.3	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4234.7	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #2	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O)CC[C@@H]12	4234.7	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4278.1	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #3	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4278.1	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4231.8	Semi standard non polar	33892256
Absintholide,3TBDMS,isomer #4	C[C@@H]1C(=O)O[C@@H]2C3=C([C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4[C@]3(C)C3=C(O[Si](C)(C)C(C)(C)C)[C@@]4(C)C4=C3[C@@](C)(O)CC[C@H]3[C@H](C)C(=O)O[C@H]43)[C@@](C)(O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4231.8	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 - Absintholide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-1048950000-a4131d230bed43d41578	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Absintholide GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-0001139000-45de5715331a7227886e	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 10V, Positive-QTOF	splash10-0a4l-0000970000-1fff10de6af71714141b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 20V, Positive-QTOF	splash10-052u-0000920000-e05bc31174207213b909	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 40V, Positive-QTOF	splash10-000i-0133900000-93a9155fb1764c62b86a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 10V, Negative-QTOF	splash10-0059-0000690000-d5bf18189ee1a12e5c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 20V, Negative-QTOF	splash10-0a59-0000970000-be3c89e11933dcdb98d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 40V, Negative-QTOF	splash10-002r-0001900000-9edde8842146afffb4ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 10V, Positive-QTOF	splash10-004i-0000090000-b779f3c387e69eefba3e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 20V, Positive-QTOF	splash10-0bu3-0010950000-d4186b51d4ed467afa99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 40V, Positive-QTOF	splash10-014i-0193400000-a480cfbdbd768e08c983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 10V, Negative-QTOF	splash10-004i-0000190000-165cd87e93697615d835	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 20V, Negative-QTOF	splash10-0059-0000790000-116ad23722c572e5c2b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Absintholide 40V, Negative-QTOF	splash10-056s-1010920000-b48723bf689996921892	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB017402

KNApSAcK ID

C00020967

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

101087895

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 Absintholide (HMDB0038171)

MOL for HMDB0038171 (Absintholide)

3D MOL for HMDB0038171 (Absintholide)

3D SDF for HMDB0038171 (Absintholide)

3D-SDF for HMDB0038171 (Absintholide)

PDB for HMDB0038171 (Absintholide)

3D PDB for HMDB0038171 (Absintholide)

SMILES for HMDB0038171 (Absintholide)

INCHI for HMDB0038171 (Absintholide)

Structure for HMDB0038171 (Absintholide)

3D Structure for HMDB0038171 (Absintholide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra