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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:31 UTC

Update Date

2021-09-26 23:00:31 UTC

HMDB ID

HMDB0249560

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Calixarene

Description

methyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy}acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on methyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy}acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calixarene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Calixarene 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


  Mrv1652309112106042D          

 68 72  0  0  0  0            999 V2000
   -2.8610    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    3.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -1.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422   -2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -4.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    4.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    4.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -2.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632   -2.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -3.6704    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 40 48  1  0  0  0  0
  7 48  1  0  0  0  0
 39 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 27 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 14 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
  8 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

HMDB0249560
     RDKit          3D
Calixarene
140144  0  0  0  0  0  0  0  0999 V2000
   -4.2154    2.6223    3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.7891    2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.8169    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.7416    4.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.1113    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.0443    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.0840    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.0999   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.0440   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.1052   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -0.1437   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    0.9874   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.4257   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1072   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.2427   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.2652   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.7341   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.0835    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -3.6102    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -3.8882    2.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -4.4555    3.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -5.9082    3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -3.6846    4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.3278    4.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -3.5986    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -3.0710    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.8177   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.3030   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -3.1914   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.5238   -3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.2830   -3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -3.2376   -4.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.5847   -6.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -2.7582    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.4205    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.6215   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.6354   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.9014   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.2235   -4.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.1164   -2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -2.2117   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.6017   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.8967   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.1309    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.1224    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    0.5090    2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2716    3.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -1.3818    3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.2199    4.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.5000    5.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.3910   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    2.7911   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    3.5082    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.9198    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.6843    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    3.7653    4.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    5.2921    3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    5.7155    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.5894    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.8801   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.4810   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.7790   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    2.1981   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    3.2335   -3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    3.9218   -3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    3.5332   -5.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    4.5228   -5.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.5305   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    3.6074    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.7157    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    2.1630    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -1.1888    2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.0407    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.9688   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.9376   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1973    0.6562   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.0021   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -1.6888   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512   -1.2517   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -2.2016   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.9202   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -0.5067   -5.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.7509   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112106042D          

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M  END
> <DATABASE_ID>
HMDB0249560

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)COC1=C2CC3=CC(=CC(CC4=C(OCC(=O)OC)C(CC5=C(OCC(=O)OC)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCC(=O)OC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H72O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)66-30-46(58)62-14)19-39-27-44(56(10,11)12)28-40(52(39)68-32-48(60)64-16)20-38-26-43(55(7,8)9)24-36(51(38)67-31-47(59)63-15)18-34(22-41)49(33)65-29-45(57)61-13/h21-28H,17-20,29-32H2,1-16H3

> <INCHI_KEY>
VTJUKNSKBAOEHE-UHFFFAOYSA-N

> <FORMULA>
C56H72O12

> <MOLECULAR_WEIGHT>
937.18

> <EXACT_MASS>
936.502377758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
102.78892201221181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

> <ALOGPS_LOGP>
8.93

> <JCHEM_LOGP>
12.412225585333333

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.286910412574677

> <JCHEM_POLAR_SURFACE_AREA>
142.12

> <JCHEM_REFRACTIVITY>
262.8800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl {[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249560
     RDKit          3D
Calixarene
140144  0  0  0  0  0  0  0  0999 V2000
   -4.2154    2.6223    3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.7891    2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.8169    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.7416    4.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.1113    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.0443    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.0840    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.0999   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.0440   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.1052   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -0.1437   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    0.9874   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.4257   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1072   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.2427   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.2652   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.7341   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.0835    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -3.6102    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -3.8882    2.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -4.4555    3.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -5.9082    3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -3.6846    4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.3278    4.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -3.5986    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -3.0710    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.8177   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.3030   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -3.1914   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.5238   -3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.2830   -3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -3.2376   -4.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.5847   -6.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -2.7582    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.4205    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.6215   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.6354   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.9014   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.2235   -4.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.1164   -2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -2.2117   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.6017   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.8967   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.1309    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.1224    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    0.5090    2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2716    3.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -1.3818    3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.2199    4.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.5000    5.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.3910   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    2.7911   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    3.5082    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.9198    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.6843    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    3.7653    4.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    5.2921    3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    5.7155    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.5894    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.8801   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.4810   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.7790   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    2.1981   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    3.2335   -3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    3.9218   -3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    3.5332   -5.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    4.5228   -5.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.5305   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    3.6074    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.7157    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    2.1630    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -1.1888    2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.0407    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.9688   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4303    1.0021   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -1.6888   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512   -1.2517   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9044   -3.3942   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3914   -3.8490    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6927   -6.4216    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -6.3339    4.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -3.7633    5.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4378   -3.3804    4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5545   -5.1938    3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2675   -3.8323   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.6355   -6.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5837    1.0017   -3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.1071   -5.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.341   0.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.710  -0.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.118   1.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.578  -1.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.965  -0.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.249  -1.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -1.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.113  -0.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.397   1.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.142   1.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.317   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.631   3.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.692   4.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.056   5.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.357   4.871   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.296   3.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.932   2.616   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.334   2.011   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.218   0.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.787  -1.109   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.231  -2.079   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.239  -2.856   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.754  -4.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.708   2.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.698   1.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.237   1.037   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.953  -0.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.130  -1.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.591  -1.567   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.875  -0.203   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.627   0.478   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.046   2.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.287   3.491   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.120   3.515   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.788   4.350   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.469   6.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.671  -3.165   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.357  -3.969   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.056  -3.146   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.692  -3.862   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.517  -5.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.932  -6.224   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.296  -5.508   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.089  -8.014   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.243  -9.654   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.633  -8.519   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.736  -8.976   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.465  -2.715   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.437  -2.111   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.105  -0.727   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.775   0.980   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.016   1.102   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.281   2.350   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.883   4.178   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.699  -0.536   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.323  -0.773   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.059  -2.119   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.622   0.836   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.882   7.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.682   9.125   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.216   8.457   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.333   7.964   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.695  -1.115   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.006  -2.873   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.803  -4.320   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       0.126  -4.247   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.291  -5.417   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.477  -6.852   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   63                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   59                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   55                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   40    7                                                       
CONECT   49   39   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   27   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   14   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
CONECT   63    8   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

COMPND    HMDB0249560
HETATM    1  C1  UNL     1      -4.215   2.622   3.545  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.405   1.789   2.744  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.640   0.817   3.343  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.722   0.742   4.613  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.768  -0.111   2.652  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.571  -0.044   1.331  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.448  -0.084   0.184  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.881   1.100  -0.420  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.775   1.044  -1.519  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.260  -0.105  -2.062  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.213  -0.144  -3.193  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.219   0.987  -2.996  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.026  -1.426  -3.088  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.581  -0.107  -4.542  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.815  -1.243  -1.467  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.918  -1.265  -0.359  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.589  -2.734  -0.125  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.239  -3.083   0.404  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.363  -3.610   1.702  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.345  -3.888   2.557  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.542  -4.456   3.912  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.172  -5.908   3.977  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.374  -3.685   4.849  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.968  -4.328   4.377  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.889  -3.599   2.039  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.104  -3.071   0.748  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.048  -2.818  -0.085  1.00  0.00           C  
HETATM   28  O4  UNL     1       0.229  -2.303  -1.460  1.00  0.00           O  
HETATM   29  C25 UNL     1       0.385  -3.191  -2.548  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.559  -2.524  -3.811  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.586  -1.283  -3.890  1.00  0.00           O  
HETATM   32  O6  UNL     1       0.703  -3.238  -4.987  1.00  0.00           O  
HETATM   33  C27 UNL     1       0.877  -2.585  -6.229  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.589  -2.758   0.679  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.038  -1.420   0.151  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.759  -1.622  -1.032  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.168  -0.635  -1.879  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.967  -0.901  -3.099  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.861   0.223  -4.065  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.433  -1.116  -2.745  1.00  0.00           C  
HETATM   41  C35 UNL     1       4.431  -2.212  -3.673  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.803   0.602  -1.474  1.00  0.00           C  
HETATM   43  C37 UNL     1       3.074   0.897  -0.289  1.00  0.00           C  
HETATM   44  C38 UNL     1       2.701  -0.131   0.530  1.00  0.00           C  
HETATM   45  O7  UNL     1       1.984   0.122   1.795  1.00  0.00           O  
HETATM   46  C39 UNL     1       2.523   0.509   2.981  1.00  0.00           C  
HETATM   47  C40 UNL     1       3.535  -0.272   3.673  1.00  0.00           C  
HETATM   48  O8  UNL     1       3.981  -1.382   3.288  1.00  0.00           O  
HETATM   49  O9  UNL     1       4.093   0.220   4.882  1.00  0.00           O  
HETATM   50  C41 UNL     1       5.065  -0.500   5.569  1.00  0.00           C  
HETATM   51  C42 UNL     1       2.778   2.391  -0.295  1.00  0.00           C  
HETATM   52  C43 UNL     1       1.356   2.791  -0.060  1.00  0.00           C  
HETATM   53  C44 UNL     1       1.357   3.508   1.172  1.00  0.00           C  
HETATM   54  C45 UNL     1       0.226   3.920   1.801  1.00  0.00           C  
HETATM   55  C46 UNL     1       0.226   4.684   3.073  1.00  0.00           C  
HETATM   56  C47 UNL     1      -0.091   3.765   4.230  1.00  0.00           C  
HETATM   57  C48 UNL     1       1.595   5.292   3.288  1.00  0.00           C  
HETATM   58  C49 UNL     1      -0.873   5.716   2.992  1.00  0.00           C  
HETATM   59  C50 UNL     1      -0.925   3.589   1.167  1.00  0.00           C  
HETATM   60  C51 UNL     1      -1.016   2.880  -0.056  1.00  0.00           C  
HETATM   61  C52 UNL     1       0.170   2.481  -0.690  1.00  0.00           C  
HETATM   62  O10 UNL     1       0.131   1.779  -1.967  1.00  0.00           O  
HETATM   63  C53 UNL     1       0.260   2.198  -3.229  1.00  0.00           C  
HETATM   64  C54 UNL     1      -0.624   3.234  -3.756  1.00  0.00           C  
HETATM   65  O11 UNL     1      -1.427   3.922  -3.104  1.00  0.00           O  
HETATM   66  O12 UNL     1      -0.623   3.533  -5.145  1.00  0.00           O  
HETATM   67  C55 UNL     1      -1.478   4.523  -5.675  1.00  0.00           C  
HETATM   68  C56 UNL     1      -2.452   2.531  -0.273  1.00  0.00           C  
HETATM   69  H1  UNL     1      -4.304   3.607   3.057  1.00  0.00           H  
HETATM   70  H2  UNL     1      -3.693   2.716   4.527  1.00  0.00           H  
HETATM   71  H3  UNL     1      -5.219   2.163   3.748  1.00  0.00           H  
HETATM   72  H4  UNL     1      -1.979  -1.189   2.965  1.00  0.00           H  
HETATM   73  H5  UNL     1      -0.734   0.041   3.128  1.00  0.00           H  
HETATM   74  H6  UNL     1      -4.147   1.969  -2.003  1.00  0.00           H  
HETATM   75  H7  UNL     1      -5.863   1.938  -3.381  1.00  0.00           H  
HETATM   76  H8  UNL     1      -7.197   0.656  -3.447  1.00  0.00           H  
HETATM   77  H9  UNL     1      -6.430   1.002  -1.883  1.00  0.00           H  
HETATM   78  H10 UNL     1      -6.151  -1.689  -2.012  1.00  0.00           H  
HETATM   79  H11 UNL     1      -7.051  -1.252  -3.502  1.00  0.00           H  
HETATM   80  H12 UNL     1      -5.506  -2.202  -3.660  1.00  0.00           H  
HETATM   81  H13 UNL     1      -4.272   0.920  -4.816  1.00  0.00           H  
HETATM   82  H14 UNL     1      -5.286  -0.507  -5.298  1.00  0.00           H  
HETATM   83  H15 UNL     1      -3.680  -0.751  -4.549  1.00  0.00           H  
HETATM   84  H16 UNL     1      -4.205  -2.184  -1.903  1.00  0.00           H  
HETATM   85  H17 UNL     1      -2.904  -3.394  -0.994  1.00  0.00           H  
HETATM   86  H18 UNL     1      -3.374  -3.139   0.596  1.00  0.00           H  
HETATM   87  H19 UNL     1      -2.391  -3.849   2.109  1.00  0.00           H  
HETATM   88  H20 UNL     1       0.924  -6.059   3.922  1.00  0.00           H  
HETATM   89  H21 UNL     1      -0.693  -6.422   3.134  1.00  0.00           H  
HETATM   90  H22 UNL     1      -0.503  -6.334   4.944  1.00  0.00           H  
HETATM   91  H23 UNL     1      -0.023  -3.763   5.872  1.00  0.00           H  
HETATM   92  H24 UNL     1       1.390  -4.117   4.750  1.00  0.00           H  
HETATM   93  H25 UNL     1       0.351  -2.600   4.594  1.00  0.00           H  
HETATM   94  H26 UNL     1      -2.438  -3.380   4.077  1.00  0.00           H  
HETATM   95  H27 UNL     1      -1.989  -4.387   5.502  1.00  0.00           H  
HETATM   96  H28 UNL     1      -2.554  -5.194   3.982  1.00  0.00           H  
HETATM   97  H29 UNL     1       1.752  -3.811   2.716  1.00  0.00           H  
HETATM   98  H30 UNL     1      -0.510  -3.846  -2.582  1.00  0.00           H  
HETATM   99  H31 UNL     1       1.268  -3.832  -2.321  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.291  -1.636  -6.187  1.00  0.00           H  
HETATM  101  H33 UNL     1       0.556  -3.227  -7.083  1.00  0.00           H  
HETATM  102  H34 UNL     1       1.947  -2.317  -6.351  1.00  0.00           H  
HETATM  103  H35 UNL     1       3.161  -3.100   1.577  1.00  0.00           H  
HETATM  104  H36 UNL     1       2.993  -3.561  -0.030  1.00  0.00           H  
HETATM  105  H37 UNL     1       4.052  -2.678  -1.330  1.00  0.00           H  
HETATM  106  H38 UNL     1       3.811   0.583  -4.084  1.00  0.00           H  
HETATM  107  H39 UNL     1       5.584   1.002  -3.758  1.00  0.00           H  
HETATM  108  H40 UNL     1       5.152  -0.107  -5.097  1.00  0.00           H  
HETATM  109  H41 UNL     1       6.528  -1.693  -1.805  1.00  0.00           H  
HETATM  110  H42 UNL     1       6.863  -1.739  -3.552  1.00  0.00           H  
HETATM  111  H43 UNL     1       6.945  -0.158  -2.731  1.00  0.00           H  
HETATM  112  H44 UNL     1       3.360  -2.288  -3.480  1.00  0.00           H  
HETATM  113  H45 UNL     1       4.656  -2.200  -4.769  1.00  0.00           H  
HETATM  114  H46 UNL     1       4.977  -3.036  -3.189  1.00  0.00           H  
HETATM  115  H47 UNL     1       4.109   1.469  -2.129  1.00  0.00           H  
HETATM  116  H48 UNL     1       2.889   1.590   2.854  1.00  0.00           H  
HETATM  117  H49 UNL     1       1.684   0.658   3.731  1.00  0.00           H  
HETATM  118  H50 UNL     1       6.063  -0.349   5.099  1.00  0.00           H  
HETATM  119  H51 UNL     1       5.121  -0.128   6.599  1.00  0.00           H  
HETATM  120  H52 UNL     1       4.817  -1.586   5.629  1.00  0.00           H  
HETATM  121  H53 UNL     1       3.533   2.905   0.398  1.00  0.00           H  
HETATM  122  H54 UNL     1       3.154   2.917  -1.229  1.00  0.00           H  
HETATM  123  H55 UNL     1       2.308   3.770   1.678  1.00  0.00           H  
HETATM  124  H56 UNL     1      -0.466   4.343   5.110  1.00  0.00           H  
HETATM  125  H57 UNL     1      -0.894   3.043   3.972  1.00  0.00           H  
HETATM  126  H58 UNL     1       0.799   3.157   4.495  1.00  0.00           H  
HETATM  127  H59 UNL     1       1.493   6.044   4.097  1.00  0.00           H  
HETATM  128  H60 UNL     1       2.237   4.483   3.688  1.00  0.00           H  
HETATM  129  H61 UNL     1       1.973   5.737   2.373  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.759   5.344   3.542  1.00  0.00           H  
HETATM  131  H63 UNL     1      -0.583   6.670   3.499  1.00  0.00           H  
HETATM  132  H64 UNL     1      -1.100   5.908   1.922  1.00  0.00           H  
HETATM  133  H65 UNL     1      -1.851   3.932   1.688  1.00  0.00           H  
HETATM  134  H66 UNL     1       0.118   1.294  -3.898  1.00  0.00           H  
HETATM  135  H67 UNL     1       1.332   2.561  -3.385  1.00  0.00           H  
HETATM  136  H68 UNL     1      -1.303   5.496  -5.178  1.00  0.00           H  
HETATM  137  H69 UNL     1      -2.547   4.263  -5.548  1.00  0.00           H  
HETATM  138  H70 UNL     1      -1.310   4.672  -6.760  1.00  0.00           H  
HETATM  139  H71 UNL     1      -2.820   3.177  -1.098  1.00  0.00           H  
HETATM  140  H72 UNL     1      -3.138   3.044   0.486  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   72   73
CONECT    6    7
CONECT    7    8    8   16
CONECT    8    9   68
CONECT    9   10   10   74
CONECT   10   11   15
CONECT   11   12   13   14
CONECT   12   75   76   77
CONECT   13   78   79   80
CONECT   14   81   82   83
CONECT   15   16   16   84
CONECT   16   17
CONECT   17   18   85   86
CONECT   18   19   19   27
CONECT   19   20   87
CONECT   20   21   25   25
CONECT   21   22   23   24
CONECT   22   88   89   90
CONECT   23   91   92   93
CONECT   24   94   95   96
CONECT   25   26   97
CONECT   26   27   27   34
CONECT   27   28
CONECT   28   29
CONECT   29   30   98   99
CONECT   30   31   31   32
CONECT   32   33
CONECT   33  100  101  102
CONECT   34   35  103  104
CONECT   35   36   36   44
CONECT   36   37  105
CONECT   37   38   42   42
CONECT   38   39   40   41
CONECT   39  106  107  108
CONECT   40  109  110  111
CONECT   41  112  113  114
CONECT   42   43  115
CONECT   43   44   44   51
CONECT   44   45
CONECT   45   46
CONECT   46   47  116  117
CONECT   47   48   48   49
CONECT   49   50
CONECT   50  118  119  120
CONECT   51   52  121  122
CONECT   52   53   53   61
CONECT   53   54  123
CONECT   54   55   59   59
CONECT   55   56   57   58
CONECT   56  124  125  126
CONECT   57  127  128  129
CONECT   58  130  131  132
CONECT   59   60  133
CONECT   60   61   61   68
CONECT   61   62
CONECT   62   63
CONECT   63   64  134  135
CONECT   64   65   65   66
CONECT   66   67
CONECT   67  136  137  138
CONECT   68  139  140
END

HMDB0249560
     RDKit          3D
Calixarene
140144  0  0  0  0  0  0  0  0999 V2000
   -4.2154    2.6223    3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    1.7891    2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.8169    3.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    0.7416    4.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -0.1113    2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.0443    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.0840    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    1.0999   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    1.0440   -1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -0.1052   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -0.1437   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    0.9874   -2.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -1.4257   -3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.1072   -4.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -1.2427   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.2652   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.7341   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -3.0835    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -3.6102    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -3.8882    2.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -4.4555    3.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -5.9082    3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736   -3.6846    4.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -4.3278    4.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -3.5986    2.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -3.0710    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.8177   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.3030   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -3.1914   -2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.5238   -3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864   -1.2830   -3.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -3.2376   -4.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -2.5847   -6.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -2.7582    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.4205    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587   -1.6215   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.6354   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -0.9014   -3.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.2235   -4.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -1.1164   -2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4314   -2.2117   -3.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.6017   -1.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    0.8967   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012   -0.1309    0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    0.1224    1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    0.5090    2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2716    3.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -1.3818    3.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    0.2199    4.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -0.5000    5.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.3910   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    2.7911   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    3.5082    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.9198    1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    4.6843    3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    3.7653    4.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    5.2921    3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    5.7155    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254    3.5894    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.8801   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.4810   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.7790   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    2.1981   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    3.2335   -3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    3.9218   -3.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    3.5332   -5.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    4.5228   -5.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.5305   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    3.6074    3.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    2.7157    4.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    2.1630    3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -1.1888    2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.0407    3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1471    1.9688   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.9376   -3.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1973    0.6562   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.0021   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -1.6888   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512   -1.2517   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -2.2016   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    0.9202   -4.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -0.5067   -5.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.7509   -4.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -2.1845   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -3.3942   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -3.1395    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -3.8490    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -6.0594    3.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -6.4216    3.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -6.3339    4.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -3.7633    5.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -4.1167    4.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -2.6004    4.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -3.3804    4.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -4.3872    5.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -5.1938    3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -3.8114    2.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.8463   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -3.8323   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -1.6355   -6.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -3.2272   -7.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.3172   -6.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -3.1003    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -3.5607   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -2.6776   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.5834   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    1.0017   -3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.1071   -5.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.6934   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -1.7389   -3.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -0.1579   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -2.2877   -3.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -2.1999   -4.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -3.0357   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    1.4691   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.5902    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    0.6585    3.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -0.3493    5.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208   -0.1285    6.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -1.5861    5.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    2.9051    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    2.9175   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.7696    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    4.3434    5.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    3.0435    3.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    3.1568    4.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    6.0436    4.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    4.4826    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    5.7375    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594    5.3441    3.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    6.6701    3.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    5.9077    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    3.9322    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    1.2941   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    2.5613   -3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8199    3.1774   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    3.0445    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1,.1,.1,]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy}acetic acid	Generator
Calix(N)arenes	MeSH
Calixarenes	MeSH

Chemical Formula

C₅₆H₇₂O₁₂

Average Molecular Weight

937.18

Monoisotopic Molecular Weight

936.502377758

IUPAC Name

methyl 2-{[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

Traditional Name

methyl {[5,11,17,23-tetra-tert-butyl-26,27,28-tris(2-methoxy-2-oxoethoxy)pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)COC1=C2CC3=CC(=CC(CC4=C(OCC(=O)OC)C(CC5=C(OCC(=O)OC)C(CC1=CC(=C2)C(C)(C)C)=CC(=C5)C(C)(C)C)=CC(=C4)C(C)(C)C)=C3OCC(=O)OC)C(C)(C)C

InChI Identifier

InChI=1S/C56H72O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)66-30-46(58)62-14)19-39-27-44(56(10,11)12)28-40(52(39)68-32-48(60)64-16)20-38-26-43(55(7,8)9)24-36(51(38)67-31-47(59)63-15)18-34(22-41)49(33)65-29-45(57)61-13/h21-28H,17-20,29-32H2,1-16H3

InChI Key

VTJUKNSKBAOEHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Phenoxyacetate
Phenol ether
Alkyl aryl ether
Benzenoid
Methyl ester
Carboxylic acid ester
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	8.93	ALOGPS
logP	12.41	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	142.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	262.88 m³·mol⁻¹	ChemAxon
Polarizability	102.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	310.643	30932474
DeepCCS	[M-H]-	308.919	30932474
DeepCCS	[M-2H]-	342.952	30932474
DeepCCS	[M+Na]+	316.972	30932474
AllCCS	[M+H]+	320.7	32859911
AllCCS	[M+H-H2O]+	319.9	32859911
AllCCS	[M+NH4]+	321.4	32859911
AllCCS	[M+Na]+	321.7	32859911
AllCCS	[M-H]-	353.4	32859911
AllCCS	[M+Na-2H]-	359.0	32859911
AllCCS	[M+HCOO]-	365.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 10V, Positive-QTOF	splash10-0543-0000000396-5657a28ae5aa302e0317	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 20V, Positive-QTOF	splash10-0006-0000000961-275636f44e4342c8aac1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 40V, Positive-QTOF	splash10-004l-4000000961-4e933a47f42a4eafab1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 10V, Negative-QTOF	splash10-0fk9-0000000097-dcaf27c608dcc0f726db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 20V, Negative-QTOF	splash10-0v00-0000000092-ed8f9e51ece4bf47b543	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calixarene 40V, Negative-QTOF	splash10-0udr-0000000790-1ca587c9e5b74cba042f	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

2339304

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Calixarene (HMDB0249560)

MOL for HMDB0249560 (Calixarene)

3D MOL for HMDB0249560 (Calixarene)

3D SDF for HMDB0249560 (Calixarene)

3D-SDF for HMDB0249560 (Calixarene)

PDB for HMDB0249560 (Calixarene)

3D PDB for HMDB0249560 (Calixarene)

SMILES for HMDB0249560 (Calixarene)

INCHI for HMDB0249560 (Calixarene)

Structure for HMDB0249560 (Calixarene)

3D Structure for HMDB0249560 (Calixarene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra