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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:36 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248140

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Alisol A

Description

17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Alisol a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Alisol A 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


  Mrv1533004171500002D          

 35 38  0  0  0  0            999 V2000
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 35  1  0  0  0  0
M  END

HMDB0248140
     RDKit          3D
Alisol A
 85 88  0  0  0  0  0  0  0  0999 V2000
    3.3581   -3.0728   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -1.6091   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.7446   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.5237    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.8952    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.4887    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    0.9682   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.6484    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    1.2508    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.5417    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    2.4093    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.3146   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.1054   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.0945    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.0583    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.3194    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.7901    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3344    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.1103   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.5552    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -0.2965    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    0.4924    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    0.2604    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.5867    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    2.6700    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2178   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.1392    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4513   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.5240   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.0455   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.2156   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.9017   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.2158   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.2773   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.1512   -2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.3075   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9818   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -3.7497   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.0481   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.0459   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.5566    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0763    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.1523    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -0.0534   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    1.1588   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3764    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0746    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    1.1178    3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.9960   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    3.2946    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    1.8651   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    2.0692    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.9918    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -0.1481    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.3778    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.7890    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.8237   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.7229    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -0.5083   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.9162   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6373    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.1105    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.2282    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.2417    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    2.8670    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.6132    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.3347    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    3.0751   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    1.5202   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    2.7060    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.6961    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.4988   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.5195   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.1255   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.2880   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    2.1359   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.1395   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2284   -0.6083   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 12  1  0
 32 13  1  0
 30 17  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
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 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
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 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END


  Mrv1533004171500002D          

 35 38  0  0  0  0            999 V2000
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0332   -2.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248140

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC(O)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/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3

> <INCHI_KEY>
HNOSJVWYGXOFRP-UHFFFAOYSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29763639473056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.7460930119999998

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.679917704881092

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.02690529305675

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3393570419428936

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
139.024

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248140
     RDKit          3D
Alisol A
 85 88  0  0  0  0  0  0  0  0999 V2000
    3.3581   -3.0728   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -1.6091   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.7446   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.5237    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.8952    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.4887    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    0.9682   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.6484    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    1.2508    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.5417    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    2.4093    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.3146   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.1054   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.0945    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.0583    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.3194    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.7901    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3344    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.1103   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.5552    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -0.2965    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    0.4924    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    0.2604    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.5867    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    2.6700    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2178   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.1392    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4513   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.5240   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.0455   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.2156   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.9017   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.2158   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.2773   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.1512   -2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.3075   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9818   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -3.7497   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.0481   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.0459   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.5566    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0763    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.1523    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -0.0534   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    1.1588   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3764    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0746    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    1.1178    3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.9960   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    3.2946    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    1.8651   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    2.0692    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.9918    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -0.1481    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.3778    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.7890    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.8237   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.7229    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -0.5083   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.9162   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6373    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.1105    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.2282    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.2417    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    2.8670    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.6132    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.3347    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    3.0751   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    1.5202   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    2.7060    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.6961    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.4988   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.5195   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.1255   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.2880   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    2.1359   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.1395   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.5475    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -2.9833   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -2.1446   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.5949   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.7847   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.5566   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -2.1178   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.6083   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 12  1  0
 32 13  1  0
 30 17  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  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       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.109  -1.241   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.795  -4.305   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.105  -0.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.376  -2.608   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.944  -0.717   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   35                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   30                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   17   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   13   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   12                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0248140
HETATM    1  C1  UNL     1       3.358  -3.073  -1.908  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.271  -1.609  -1.255  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.957  -1.745  -0.012  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.124  -0.524   0.848  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.831  -0.895   2.033  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.995   0.489   0.119  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.448   0.968  -1.042  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.366   1.648   0.998  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.156   1.251   2.214  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.290   2.542   0.158  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.260   2.409   1.304  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.877  -1.315  -1.480  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.771  -1.105  -0.803  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.541  -1.094   0.636  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.854  -1.058   1.118  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.130  -2.319   1.717  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.917  -0.790   0.122  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.223  -0.334   0.636  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.337  -1.110  -0.059  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.435  -0.555   2.120  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.882  -0.296   2.485  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.615   0.492   1.458  1.00  0.00           C  
HETATM   23  O5  UNL     1      -6.778   0.260   1.159  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.845   1.587   0.813  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.735   2.670   1.904  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.716   2.218  -0.250  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.508   1.139   0.310  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.327   1.451  -1.124  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.447   0.524  -1.887  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.322   0.046  -0.986  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.512   1.216  -0.602  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.409  -0.902  -1.733  1.00  0.00           C  
HETATM   33  C28 UNL     1      -1.069  -2.216  -2.059  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.246  -0.277  -2.906  1.00  0.00           C  
HETATM   35  C30 UNL     1       1.472  -1.151  -2.952  1.00  0.00           C  
HETATM   36  H1  UNL     1       4.435  -3.308  -1.813  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.112  -2.982  -2.966  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.754  -3.750  -1.309  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.894  -1.048  -1.979  1.00  0.00           H  
HETATM   40  H5  UNL     1       5.039  -2.046  -0.224  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.660  -2.557   0.686  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.194  -0.076   1.136  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.158  -1.152   2.739  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.945  -0.053  -0.134  1.00  0.00           H  
HETATM   45  H10 UNL     1       5.119   1.159  -1.734  1.00  0.00           H  
HETATM   46  H11 UNL     1       6.792   0.376   2.037  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.854   2.075   2.537  1.00  0.00           H  
HETATM   48  H13 UNL     1       5.441   1.118   3.052  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.681   2.996  -0.659  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.801   3.295   0.779  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.019   1.865  -0.377  1.00  0.00           H  
HETATM   52  H17 UNL     1       3.475   2.069   0.823  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.083  -1.992   1.052  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.999  -0.148   1.052  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.979  -0.378   2.024  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.284  -2.789   1.926  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.116  -1.824  -0.321  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.947  -1.723   0.658  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.943  -0.508  -0.730  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.886  -1.916  -0.715  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.272  -1.637   2.308  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.811   0.111   2.737  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.462  -1.228   2.639  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.936   0.242   3.476  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.792   2.867   2.209  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.369   3.613   1.435  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.101   2.335   2.738  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.197   3.075  -0.740  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.188   1.520  -0.939  1.00  0.00           H  
HETATM   70  H35 UNL     1      -6.565   2.706   0.317  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.770   1.696   0.960  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.907   2.499  -1.192  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.294   1.520  -1.696  1.00  0.00           H  
HETATM   74  H39 UNL     1      -1.943   1.126  -2.696  1.00  0.00           H  
HETATM   75  H40 UNL     1      -2.969  -0.288  -2.399  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.826   2.136  -1.191  1.00  0.00           H  
HETATM   77  H42 UNL     1       0.584   1.139  -0.885  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.497   1.547   0.426  1.00  0.00           H  
HETATM   79  H44 UNL     1      -0.798  -2.983  -1.308  1.00  0.00           H  
HETATM   80  H45 UNL     1      -2.131  -2.145  -2.304  1.00  0.00           H  
HETATM   81  H46 UNL     1      -0.587  -2.595  -3.011  1.00  0.00           H  
HETATM   82  H47 UNL     1       0.446   0.785  -2.855  1.00  0.00           H  
HETATM   83  H48 UNL     1      -0.361  -0.557  -3.812  1.00  0.00           H  
HETATM   84  H49 UNL     1       1.313  -2.118  -3.414  1.00  0.00           H  
HETATM   85  H50 UNL     1       2.228  -0.608  -3.523  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   12   39
CONECT    3    4   40   41
CONECT    4    5    6   42
CONECT    5   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   11
CONECT    9   46   47   48
CONECT   10   49   50   51
CONECT   11   52
CONECT   12   13   13   35
CONECT   13   14   32
CONECT   14   15   53   54
CONECT   15   16   17   55
CONECT   16   56
CONECT   17   18   30   57
CONECT   18   19   20   27
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   23   24
CONECT   24   25   26   27
CONECT   25   65   66   67
CONECT   26   68   69   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   32
CONECT   31   76   77   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   35   82   83
CONECT   35   84   85
END

HMDB0248140
     RDKit          3D
Alisol A
 85 88  0  0  0  0  0  0  0  0999 V2000
    3.3581   -3.0728   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -1.6091   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.7446   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.5237    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.8952    2.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    0.4887    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    0.9682   -1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    1.6484    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560    1.2508    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899    2.5417    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    2.4093    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -1.3146   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.1054   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.0945    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.0583    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -2.3194    1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.7901    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -0.3344    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -1.1103   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -0.5552    2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -0.2965    2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    0.4924    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783    0.2604    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.5867    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345    2.6700    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.2178   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.1392    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269    1.4513   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.5240   -1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.0455   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.2156   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -0.9017   -1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -2.2158   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.2773   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -1.1512   -2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4346   -3.3075   -1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9818   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -3.7497   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936   -1.0481   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -2.0459   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -2.5566    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.0763    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -1.1523    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -0.0534   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    1.1588   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    0.3764    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0746    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    1.1178    3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    2.9960   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8013    3.2946    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    1.8651   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    2.0692    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.9918    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -0.1481    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.3778    2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -2.7890    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.8237   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.7229    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -0.5083   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.9162   -0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6373    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.1105    2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618   -1.2282    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    0.2417    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    2.8670    2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    3.6132    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1014    2.3347    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    3.0751   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880    1.5202   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    2.7060    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.6961    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    2.4988   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.5195   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    1.1255   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.2880   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    2.1359   -1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    1.1395   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    1.5475    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -2.9833   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -2.1446   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -2.5949   -3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.7847   -2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.5566   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -2.1178   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -0.6083   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 12  1  0
 32 13  1  0
 30 17  1  0
 27 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
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 34 83  1  0
 35 84  1  0
 35 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Alisol a	MeSH

Chemical Formula

C₃₀H₅₀O₅

Average Molecular Weight

490.725

Monoisotopic Molecular Weight

490.36582471

IUPAC Name

17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one

Traditional Name

17-hydroxy-2,6,6,10,11-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-14-en-5-one

CAS Registry Number

Not Available

SMILES

CC(CC(O)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/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3

InChI Key

HNOSJVWYGXOFRP-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
24-hydroxysteroid
23-hydroxysteroid
11-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
Steroid
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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)

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	4.01	ALOGPS
logP	3.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.02 m³·mol⁻¹	ChemAxon
Polarizability	57.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.806	30932474
DeepCCS	[M-H]-	216.41	30932474
DeepCCS	[M-2H]-	249.294	30932474
DeepCCS	[M+Na]+	224.718	30932474
AllCCS	[M+H]+	219.7	32859911
AllCCS	[M+H-H2O]+	218.2	32859911
AllCCS	[M+NH4]+	221.1	32859911
AllCCS	[M+Na]+	221.5	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	223.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alisol A	CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	2914.9	Standard polar	33892256
Alisol A	CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	3609.1	Standard non polar	33892256
Alisol A	CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1	3914.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alisol A,5TMS,isomer #1	CC(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)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	3783.2	Semi standard non polar	33892256
Alisol A,5TMS,isomer #1	CC(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)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	3701.0	Standard non polar	33892256
Alisol A,5TMS,isomer #1	CC(CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)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	3800.1	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5131900000-37816e34f1e8eda31137	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alisol A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - Alisol A 10V, Positive-QTOF	splash10-0abc-0003900000-212d288a6dd50ef33b14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisol A 20V, Positive-QTOF	splash10-0a4i-0006900000-940731b906ddfb527dcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisol A 40V, Positive-QTOF	splash10-000f-5291000000-177e567665ca2388134a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisol A 10V, Negative-QTOF	splash10-000i-0000900000-45fc3281649d5e177347	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisol A 20V, Negative-QTOF	splash10-0uk9-1008900000-59b17d5be144069b85a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alisol A 40V, Negative-QTOF	splash10-03ea-0009700000-3999987a86165809c92c	2021-10-12	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

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

15558614

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 (HMDB0248140)

MOL for HMDB0248140 (Alisol A)

3D MOL for HMDB0248140 (Alisol A)

3D SDF for HMDB0248140 (Alisol A)

3D-SDF for HMDB0248140 (Alisol A)

PDB for HMDB0248140 (Alisol A)

3D PDB for HMDB0248140 (Alisol A)

SMILES for HMDB0248140 (Alisol A)

INCHI for HMDB0248140 (Alisol A)

Structure for HMDB0248140 (Alisol A)

3D Structure for HMDB0248140 (Alisol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra