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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:40:19 UTC

Update Date

2021-09-26 23:18:31 UTC

HMDB ID

HMDB0260413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alisol A 24-acetate

Description

Alisol A 24-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Alisol A 24-acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alisol a 24-acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alisol A 24-acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171506172D          

 38 41  0  0  0  0            999 V2000
   -0.0785   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -3.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -3.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -4.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.8394    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
M  END

HMDB0260413
     RDKit          3D
Alisol A 24-acetate
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.4020    3.1774   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.0580   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    2.1230    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.9636   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.1425    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.4416   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -2.5143    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -1.5080   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -1.3135    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.2865    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.4422   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.4887   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    0.9615   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.1910    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.4395    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.7519   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.3184    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    2.1920    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    2.3435   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    1.8549   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835    1.2007   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978    1.0431   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    0.7822    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579    1.8496    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.4488    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.3242    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.0268    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.1953   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.7191   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.5330    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.0086   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.3438   -2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -2.4831   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7299   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -0.2458    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.9760    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214   -0.2997   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -1.3565    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    2.8660   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    4.0661   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    3.4464   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.0299    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638   -1.7128   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.3670   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.7469   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -2.4897   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.2944    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -3.2905    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -2.3722    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.9197    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.6339   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.1723    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    2.2401    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.9492    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.1896   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    1.6787    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    2.5311    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.1536    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.6115   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    3.2910   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    2.7686   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.2514   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7722    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.8793    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    1.6357    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -0.8052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285   -1.2254    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434   -0.1758    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.1646    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8538    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.3484   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.3117   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.8034   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -1.1235    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.7862    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.5464    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.0977   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.0697   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.4718   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.1307   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.7558   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -3.5528   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.9221   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    0.9178    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.9953    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8875    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.6859   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -1.0592   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -0.6670    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -2.0798    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 34 11  1  0
 31 12  1  0
 29 16  1  0
 26 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
M  END


  Mrv1533004171506172D          

 38 41  0  0  0  0            999 V2000
   -0.0785   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -5.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -5.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -3.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -3.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -4.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2090   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8217   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.8394    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260413

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3

> <INCHI_KEY>
WXHUQVMHWUQNTG-UHFFFAOYSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.42210450290544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.187218422333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.55019813114383

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.835169768693728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33935695021859746

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
148.1755

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260413
     RDKit          3D
Alisol A 24-acetate
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.4020    3.1774   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.0580   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    2.1230    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.9636   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.1425    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.4416   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -2.5143    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -1.5080   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -1.3135    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.2865    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.4422   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.4887   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    0.9615   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.1910    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.4395    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.7519   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.3184    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    2.1920    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    2.3435   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    1.8549   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835    1.2007   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978    1.0431   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    0.7822    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579    1.8496    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.4488    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.3242    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.0268    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.1953   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.7191   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.5330    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.0086   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.3438   -2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -2.4831   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7299   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -0.2458    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.9760    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214   -0.2997   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -1.3565    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    2.8660   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    4.0661   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    3.4464   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.0299    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638   -1.7128   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.3670   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.7469   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -2.4897   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.2944    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -3.2905    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -2.3722    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.9197    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.6339   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.1723    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    2.2401    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.9492    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.1896   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    1.6787    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    2.5311    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.1536    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.6115   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    3.2910   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    2.7686   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.2514   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7722    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.8793    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    1.6357    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -0.8052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285   -1.2254    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434   -0.1758    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.1646    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8538    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.3484   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.3117   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.8034   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -1.1235    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.7862    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.5464    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.0977   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.0697   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.4718   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.1307   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.7558   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -3.5528   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.9221   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    0.9178    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.9953    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8875    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.6859   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -1.0592   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -0.6670    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -2.0798    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 34 11  1  0
 31 12  1  0
 29 16  1  0
 26 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.147  -9.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.163  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.933  -9.374   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.163 -10.708   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.473  -9.374   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.243 -10.708   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.783 -10.708   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.553 -12.042   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.553  -9.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.243  -8.041   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.577  -8.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.910  -7.271   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.013  -6.707   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.147  -6.707   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.678  -6.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.823  -7.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.287  -7.101   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.432  -8.131   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.607  -5.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.072  -5.118   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.752  -6.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.216  -6.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.681  -5.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.001  -4.167   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.466  -3.691   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.857  -3.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.070  -2.188   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.134  -1.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.392  -3.612   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.248  -2.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.783  -3.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.463  -4.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.319  -3.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.998  -5.040   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.678  -3.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.665  -4.270   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.480  -5.300   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    2   16   38                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   20   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   16   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   15                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0260413
HETATM    1  C1  UNL     1       4.402   3.177  -1.357  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.496   2.058  -0.358  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.863   2.123   0.702  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.268   0.964  -0.591  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.460  -0.142   0.216  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.980  -1.442  -0.365  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.228  -2.514   0.528  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.553  -1.508  -0.724  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.537  -1.314   0.307  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.561  -2.287   1.449  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.184  -1.442  -0.338  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.269  -0.489  -0.473  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.218   0.961  -0.078  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.045   1.191   0.781  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.814   0.439   1.919  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.212   0.752  -0.059  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.546   1.318   0.312  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.278   2.192   1.556  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.016   2.344  -0.722  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.029   1.855  -1.677  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.184   1.201  -1.029  1.00  0.00           C  
HETATM   22  O5  UNL     1      -7.198   1.043  -1.686  1.00  0.00           O  
HETATM   23  C18 UNL     1      -6.018   0.782   0.384  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.558   1.850   1.258  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.917  -0.449   0.592  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.607   0.324   0.648  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.486  -1.027   0.031  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.358  -1.195  -0.948  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.124  -0.719  -0.256  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.974  -1.533   0.993  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.944  -1.009  -1.169  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.009  -0.344  -2.498  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.716  -2.483  -1.362  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.683  -2.730  -0.934  1.00  0.00           C  
HETATM   35  C30 UNL     1       6.870  -0.246   0.762  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.154   0.976   1.615  1.00  0.00           C  
HETATM   37  C32 UNL     1       7.921  -0.300  -0.307  1.00  0.00           C  
HETATM   38  O6  UNL     1       7.014  -1.356   1.555  1.00  0.00           O  
HETATM   39  H1  UNL     1       3.908   2.866  -2.285  1.00  0.00           H  
HETATM   40  H2  UNL     1       3.950   4.066  -0.877  1.00  0.00           H  
HETATM   41  H3  UNL     1       5.449   3.446  -1.613  1.00  0.00           H  
HETATM   42  H4  UNL     1       4.827   0.030   1.116  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.564  -1.713  -1.276  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.234  -3.367  -0.007  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.367  -0.747  -1.538  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.379  -2.490  -1.234  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.597  -0.294   0.734  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.889  -3.290   1.193  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.569  -2.372   1.944  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.256  -1.920   2.260  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.252   1.634  -0.934  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.084   1.172   0.571  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.011   2.240   1.049  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.237   0.949   2.512  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.962   1.190  -1.080  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.727   1.679   2.333  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.228   2.531   2.022  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.809   3.154   1.201  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.095   2.612  -1.321  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.352   3.291  -0.289  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.450   2.769  -2.186  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.623   1.251  -2.530  1.00  0.00           H  
HETATM   63  H25 UNL     1      -7.690   1.772   1.163  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.345   2.879   0.974  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.414   1.636   2.357  1.00  0.00           H  
HETATM   66  H28 UNL     1      -7.341  -0.805  -0.382  1.00  0.00           H  
HETATM   67  H29 UNL     1      -6.428  -1.225   1.183  1.00  0.00           H  
HETATM   68  H30 UNL     1      -7.843  -0.176   1.182  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.557   0.165   1.768  1.00  0.00           H  
HETATM   70  H32 UNL     1      -4.373  -1.854   0.793  1.00  0.00           H  
HETATM   71  H33 UNL     1      -5.395  -1.348  -0.560  1.00  0.00           H  
HETATM   72  H34 UNL     1      -3.232  -2.312  -1.086  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.552  -0.803  -1.935  1.00  0.00           H  
HETATM   74  H36 UNL     1      -2.537  -1.124   1.866  1.00  0.00           H  
HETATM   75  H37 UNL     1      -0.917  -1.786   1.239  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.455  -2.546   0.834  1.00  0.00           H  
HETATM   77  H39 UNL     1      -1.953   0.098  -2.796  1.00  0.00           H  
HETATM   78  H40 UNL     1      -0.736  -1.070  -3.322  1.00  0.00           H  
HETATM   79  H41 UNL     1      -0.237   0.472  -2.618  1.00  0.00           H  
HETATM   80  H42 UNL     1      -1.386  -3.131  -0.795  1.00  0.00           H  
HETATM   81  H43 UNL     1      -0.880  -2.756  -2.446  1.00  0.00           H  
HETATM   82  H44 UNL     1       0.750  -3.553  -0.194  1.00  0.00           H  
HETATM   83  H45 UNL     1       1.300  -2.922  -1.838  1.00  0.00           H  
HETATM   84  H46 UNL     1       6.504   0.918   2.535  1.00  0.00           H  
HETATM   85  H47 UNL     1       8.222   0.995   1.920  1.00  0.00           H  
HETATM   86  H48 UNL     1       6.851   1.888   1.071  1.00  0.00           H  
HETATM   87  H49 UNL     1       8.173   0.686  -0.734  1.00  0.00           H  
HETATM   88  H50 UNL     1       7.693  -1.059  -1.099  1.00  0.00           H  
HETATM   89  H51 UNL     1       8.850  -0.667   0.182  1.00  0.00           H  
HETATM   90  H52 UNL     1       7.472  -2.080   1.054  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   45   46
CONECT    9   10   11   47
CONECT   10   48   49   50
CONECT   11   12   12   34
CONECT   12   13   31
CONECT   13   14   51   52
CONECT   14   15   16   53
CONECT   15   54
CONECT   16   17   29   55
CONECT   17   18   19   26
CONECT   18   56   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   63   64   65
CONECT   25   66   67   68
CONECT   26   27   69
CONECT   27   28   70   71
CONECT   28   29   72   73
CONECT   29   30   31
CONECT   30   74   75   76
CONECT   31   32   33
CONECT   32   77   78   79
CONECT   33   34   80   81
CONECT   34   82   83
CONECT   35   36   37   38
CONECT   36   84   85   86
CONECT   37   87   88   89
CONECT   38   90
END

HMDB0260413
     RDKit          3D
Alisol A 24-acetate
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.4020    3.1774   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.0580   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    2.1230    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.9636   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.1425    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -1.4416   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -2.5143    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -1.5080   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -1.3135    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -2.2865    1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -1.4422   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.4887   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    0.9615   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.1910    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    0.4395    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.7519   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.3184    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    2.1920    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    2.3435   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    1.8549   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835    1.2007   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978    1.0431   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    0.7822    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579    1.8496    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9171   -0.4488    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    0.3242    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862   -1.0268    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -1.1953   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.7191   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -1.5330    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.0086   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.3438   -2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -2.4831   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7299   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699   -0.2458    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538    0.9760    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214   -0.2997   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136   -1.3565    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081    2.8660   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    4.0661   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    3.4464   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.0299    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5638   -1.7128   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -3.3670   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.7469   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -2.4897   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.2944    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886   -3.2905    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -2.3722    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -1.9197    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    1.6339   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    1.1723    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    2.2401    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.9492    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    1.1896   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267    1.6787    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2285    2.5311    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    3.1536    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    2.6115   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    3.2910   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    2.7686   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.2514   -2.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7722    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    2.8793    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4137    1.6357    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415   -0.8052   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4285   -1.2254    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434   -0.1758    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.1646    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.8538    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952   -1.3484   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.3117   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -0.8034   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -1.1235    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.7862    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.5464    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    0.0977   -2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -1.0697   -3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.4718   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -3.1307   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -2.7558   -2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -3.5528   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.9221   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    0.9178    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220    0.9953    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8875    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.6859   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -1.0592   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   -0.6670    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -2.0798    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 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
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  5 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 34 11  1  0
 31 12  1  0
 29 16  1  0
 26 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alisol a 24-acetic acid	Generator
2,4-Dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetic acid	HMDB
2,4-Dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetic acid	HMDB

Chemical Formula

C₃₂H₅₂O₆

Average Molecular Weight

532.762

Monoisotopic Molecular Weight

532.376389394

IUPAC Name

2,4-dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetate

Traditional Name

2,4-dihydroxy-6-{17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-14-yl}-2-methylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1

InChI Identifier

InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3

InChI Key

WXHUQVMHWUQNTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
23-hydroxysteroid
Steroid ester
3-oxosteroid
Hydroxysteroid
11-hydroxysteroid
Oxosteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.58	ALOGPS
logP	4.19	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.18 m³·mol⁻¹	ChemAxon
Polarizability	61.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	227.151	32859911
AllCCS	[M+H-H2O]+	225.879	32859911
AllCCS	[M+Na]+	228.632	32859911
AllCCS	[M+NH4]+	228.305	32859911
AllCCS	[M-H]-	223.576	32859911
AllCCS	[M+Na-2H]-	226.991	32859911
AllCCS	[M+HCOO]-	230.883	32859911
DeepCCS	[M+H]+	222.632	30932474
DeepCCS	[M-H]-	220.236	30932474
DeepCCS	[M-2H]-	253.12	30932474
DeepCCS	[M+Na]+	228.544	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.98 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2107 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3228.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	184.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	238.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	785.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	812.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1293.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	625.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1791.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	538.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	144.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	317.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alisol A 24-acetate	CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	2974.9	Standard polar	33892256
Alisol A 24-acetate	CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	3424.4	Standard non polar	33892256
Alisol A 24-acetate	CC(CC(O)C(OC(C)=O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	3885.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alisol A 24-acetate,4TMS,isomer #1	CC(=O)OC(C(CC(C)C1=C2CC(O[Si](C)(C)C)C3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C2(C)CC1)O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3895.5	Semi standard non polar	33892256
Alisol A 24-acetate,4TMS,isomer #1	CC(=O)OC(C(CC(C)C1=C2CC(O[Si](C)(C)C)C3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C2(C)CC1)O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3749.2	Standard non polar	33892256
Alisol A 24-acetate,4TMS,isomer #1	CC(=O)OC(C(CC(C)C1=C2CC(O[Si](C)(C)C)C3C4(C)CC=C(O[Si](C)(C)C)C(C)(C)C4CCC3(C)C2(C)CC1)O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4064.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A 24-acetate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78367909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74344393

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Alisol A 24-acetate (HMDB0260413)

MOL for HMDB0260413 (Alisol A 24-acetate)

3D MOL for HMDB0260413 (Alisol A 24-acetate)

3D SDF for HMDB0260413 (Alisol A 24-acetate)

3D-SDF for HMDB0260413 (Alisol A 24-acetate)

PDB for HMDB0260413 (Alisol A 24-acetate)

3D PDB for HMDB0260413 (Alisol A 24-acetate)

SMILES for HMDB0260413 (Alisol A 24-acetate)

INCHI for HMDB0260413 (Alisol A 24-acetate)

Structure for HMDB0260413 (Alisol A 24-acetate)

3D Structure for HMDB0260413 (Alisol A 24-acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra