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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:18 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032858

Secondary Accession Numbers

HMDB32858

Metabolite Identification

Common Name

Aquifoliunine EI

Description

Aquifoliunine EI belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Aquifoliunine EI is a moderately basic compound (based on its pKa). Outside of the human body, aquifoliunine ei has been detected, but not quantified in, tea. This could make aquifoliunine ei a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061306452D          

 62 67  0  0  0  0            999 V2000
    5.3946   -3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343   -4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -2.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -5.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -3.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982    1.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -3.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535   -1.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -2.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312   -3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -4.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -4.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -2.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808    0.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434   -0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -1.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -3.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323   -0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 20  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 30 20  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 21  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40  8  1  0  0  0  0
 40 18  1  0  0  0  0
 40 29  1  0  0  0  0
 41  9  1  0  0  0  0
 41 34  1  0  0  0  0
 42 19  1  0  0  0  0
 42 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 33  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 17  2  0  0  0  0
 44 30  1  0  0  0  0
 45 22  2  0  0  0  0
 46 23  2  0  0  0  0
 47 24  2  0  0  0  0
 48 25  2  0  0  0  0
 49 26  2  0  0  0  0
 50 37  2  0  0  0  0
 51 38  2  0  0  0  0
 52 39  2  0  0  0  0
 53 41  1  0  0  0  0
 54 19  1  0  0  0  0
 54 22  1  0  0  0  0
 55 18  1  0  0  0  0
 55 39  1  0  0  0  0
 56 23  1  0  0  0  0
 56 32  1  0  0  0  0
 57 24  1  0  0  0  0
 57 33  1  0  0  0  0
 58 25  1  0  0  0  0
 58 35  1  0  0  0  0
 59 26  1  0  0  0  0
 59 36  1  0  0  0  0
 60 31  1  0  0  0  0
 60 38  1  0  0  0  0
 61 34  1  0  0  0  0
 61 37  1  0  0  0  0
 62 40  1  0  0  0  0
 62 43  1  0  0  0  0
M  END

HMDB0032858
     RDKit          3D
Aquifoliunine EI
111116  0  0  0  0  0  0  0  0999 V2000
   -1.1748   -5.1299    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -4.0328    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -3.8206    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -3.2459    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.2152    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.4372   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5293   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.2298   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0705   -2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.7660   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.2687   -3.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.4618    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.5930   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.9929   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    1.2934    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.1558   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    3.5106   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    4.6215   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    5.3911   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    5.0499   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    3.9374   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.0020    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1051    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.9501    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -1.1689    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -2.1229    4.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5181    3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.3704    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.9806   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.8570    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    2.2787    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    3.0887   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.0907   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    3.7372   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1968   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    4.1124   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.5120   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    6.1805    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    5.3822    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    4.0734    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    3.3806    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.9085    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.4973    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9663   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.8619   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.4357   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.8464    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.4466   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.5888   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.7447   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -3.6277    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -4.9252   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -5.7280    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -5.3746   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -2.5091   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -3.8316   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -4.5594   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -5.9028   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.0510   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -0.3390   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2252   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.3320    0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -4.9038    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -6.1077    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -5.2761    4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -2.8071    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.7045    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1144   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1643   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -2.7716   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -1.9352   -3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.0782    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    2.9111    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    4.9057   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    6.2729   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    5.6404   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.6883   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.2177    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3221    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.3181    4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0935    4.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.7328    5.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    3.3773    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.8439    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.5043    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    3.9638    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.1857   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    6.2068   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.2616    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    5.8694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    1.7516    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    0.4392    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.7854    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    2.0702    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4056   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.8285   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306452D          

 62 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0032858

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3

> <INCHI_KEY>
KEGLSEMSUHHFTM-UHFFFAOYSA-N

> <FORMULA>
C43H49NO18

> <MOLECULAR_WEIGHT>
867.8451

> <EXACT_MASS>
867.294963769

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
85.47553000286507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-22-yl benzoate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.8111955333333314

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735276400648019

> <JCHEM_PKA_STRONGEST_BASIC>
2.611835407311588

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999986

> <JCHEM_REFRACTIVITY>
203.46710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-22-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032858
     RDKit          3D
Aquifoliunine EI
111116  0  0  0  0  0  0  0  0999 V2000
   -1.1748   -5.1299    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -4.0328    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -3.8206    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -3.2459    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.2152    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.4372   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5293   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.2298   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0705   -2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.7660   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.2687   -3.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.4618    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.5930   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.9929   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    1.2934    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.1558   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    3.5106   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    4.6215   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    5.3911   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    5.0499   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    3.9374   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.0020    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1051    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.9501    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -1.1689    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -2.1229    4.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5181    3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.3704    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.9806   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.8570    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    2.2787    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    3.0887   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.0907   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    3.7372   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1968   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    4.1124   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.5120   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    6.1805    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    5.3822    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    4.0734    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    3.3806    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.9085    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.4973    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9663   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.8619   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.4357   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.8464    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.4466   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1437   -2.7447   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -3.6277    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2949   -5.7280    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -5.3746   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -2.5091   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -3.8316   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -4.5594   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -5.9028   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.0510   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0721    0.2252   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.3320    0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2980   -6.1077    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -5.2761    4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -2.8071    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.7045    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1144   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1643   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -2.7716   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -1.9352   -3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.0782    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    2.9111    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    4.9057   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    6.2729   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    5.6404   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.6883   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.2177    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3221    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.3181    4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0935    4.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.7328    5.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    3.3773    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.8439    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.5043    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463    3.9638    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.1857   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    6.2068   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.2616    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    5.8694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    1.7516    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    0.4392    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.7854    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    2.0702    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4056   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.8285   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    0.0296   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.5653   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -1.5654   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.4097   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -6.2030    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -5.0956    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -6.4896    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -2.3447   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -6.2922   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -6.6044   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -5.8971   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    1.1466   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.3164   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.4404   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.3248    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.070  -6.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.837  -7.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.475  -4.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.263 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.609  -1.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.165  -0.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.171  -7.449   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.871   0.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.453  -3.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.891   4.872   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.452   3.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.368   5.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.452  -1.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.490   2.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.593   3.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.031  -1.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.729  -3.096   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.341   0.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.123  -4.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.845  -5.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.952  -6.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.110  -5.021   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.805  -9.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.633  -2.715   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.679  -1.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.656  -7.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.032   2.467   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.889  -2.097   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.950  -1.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.166  -3.577   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.395  -1.373   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.370  -6.596   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.972  -2.169   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.886  -6.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.836  -2.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.379  -5.451   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.649  -7.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.994   1.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.056  -0.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.525  -1.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.397  -4.952   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.912  -4.017   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.504  -3.719   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      10.587  -4.076   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -3.045  -6.560   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.325  -8.976   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.921  -4.173   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.193  -2.219   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.339  -8.350   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.052  -8.715   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.517   1.495   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.771   0.621   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.796  -5.503   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.707  -4.130   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.871   0.165   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.828  -8.037   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.494  -1.785   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.678  -3.108   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.136  -5.726   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.434  -0.170   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.117  -7.319   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.859  -2.810   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   11   12                                                       
CONECT   11   10   14                                                       
CONECT   12   10   15                                                       
CONECT   13   16   17                                                       
CONECT   14   11   27                                                       
CONECT   15   12   27                                                       
CONECT   16   13   28                                                       
CONECT   17   13   44                                                       
CONECT   18   40   55                                                       
CONECT   19   42   54                                                       
CONECT   20    1   21   30                                                  
CONECT   21    2   20   37                                                  
CONECT   22    3   45   54                                                  
CONECT   23    4   46   56                                                  
CONECT   24    5   47   57                                                  
CONECT   25    6   48   58                                                  
CONECT   26    7   49   59                                                  
CONECT   27   14   15   38                                                  
CONECT   28   16   30   39                                                  
CONECT   29   31   33   40                                                  
CONECT   30   20   28   44                                                  
CONECT   31   29   35   60                                                  
CONECT   32   34   36   56                                                  
CONECT   33   29   43   57                                                  
CONECT   34   32   41   61                                                  
CONECT   35   31   42   58                                                  
CONECT   36   32   42   59                                                  
CONECT   37   21   50   61                                                  
CONECT   38   27   51   60                                                  
CONECT   39   28   52   55                                                  
CONECT   40    8   18   29   62                                             
CONECT   41    9   34   43   53                                             
CONECT   42   19   35   36   43                                             
CONECT   43   33   41   42   62                                             
CONECT   44   17   30                                                       
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   37                                                            
CONECT   51   38                                                            
CONECT   52   39                                                            
CONECT   53   41                                                            
CONECT   54   19   22                                                       
CONECT   55   18   39                                                       
CONECT   56   23   32                                                       
CONECT   57   24   33                                                       
CONECT   58   25   35                                                       
CONECT   59   26   36                                                       
CONECT   60   31   38                                                       
CONECT   61   34   37                                                       
CONECT   62   40   43                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

COMPND    HMDB0032858
HETATM    1  C1  UNL     1      -1.175  -5.130   3.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.863  -4.033   2.294  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.091  -3.821   2.469  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.172  -3.246   1.427  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.790  -2.215   0.723  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.949  -1.437  -0.241  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.053  -0.529  -0.734  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.204  -1.230  -1.110  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.732  -1.070  -2.383  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.944  -1.766  -2.874  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.124  -0.269  -3.175  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.430   0.462   0.350  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.022   1.593  -0.276  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.330   1.993  -0.094  1.00  0.00           C  
HETATM   15  O6  UNL     1      -5.052   1.293   0.695  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.916   3.156  -0.748  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.228   3.511  -0.523  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.791   4.622  -1.150  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.042   5.391  -2.013  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.735   5.050  -2.246  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.186   3.937  -1.612  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.387   1.002   1.279  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.253  -0.105   1.533  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.605  -0.950   2.520  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.094  -1.169   3.710  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.430  -2.123   4.705  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.157  -0.518   3.865  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.030  -0.370   0.136  1.00  0.00           C  
HETATM   29  O9  UNL     1      -0.275   0.981  -0.278  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.393   1.857   0.714  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.500   2.279   1.828  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.270   3.089  -0.106  1.00  0.00           C  
HETATM   33  O10 UNL     1       1.085   3.091  -0.452  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.128   3.737  -0.993  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.155   4.197  -2.232  1.00  0.00           O  
HETATM   36  C25 UNL     1       3.478   4.112  -0.416  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.652   5.512  -0.382  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.752   6.181   0.113  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.753   5.382   0.611  1.00  0.00           C  
HETATM   40  N1  UNL     1       5.572   4.073   0.567  1.00  0.00           N  
HETATM   41  C29 UNL     1       4.488   3.381   0.079  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.783   1.909   0.212  1.00  0.00           C  
HETATM   43  C31 UNL     1       4.604   1.497   1.646  1.00  0.00           C  
HETATM   44  C32 UNL     1       4.305   0.966  -0.841  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.429   0.862  -1.963  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.162  -0.436  -0.440  1.00  0.00           C  
HETATM   47  O12 UNL     1       5.291  -0.846   0.133  1.00  0.00           O  
HETATM   48  O13 UNL     1       3.272  -1.447  -0.459  1.00  0.00           O  
HETATM   49  C35 UNL     1       1.987  -1.589  -0.994  1.00  0.00           C  
HETATM   50  C36 UNL     1       1.144  -2.745  -0.966  1.00  0.00           C  
HETATM   51  O14 UNL     1       1.521  -3.628   0.070  1.00  0.00           O  
HETATM   52  C37 UNL     1       1.930  -4.925  -0.094  1.00  0.00           C  
HETATM   53  C38 UNL     1       2.295  -5.728   1.099  1.00  0.00           C  
HETATM   54  O15 UNL     1       1.976  -5.375  -1.267  1.00  0.00           O  
HETATM   55  C39 UNL     1      -0.361  -2.509  -1.045  1.00  0.00           C  
HETATM   56  O16 UNL     1      -0.890  -3.832  -0.789  1.00  0.00           O  
HETATM   57  C40 UNL     1      -1.617  -4.559  -1.686  1.00  0.00           C  
HETATM   58  C41 UNL     1      -2.114  -5.903  -1.327  1.00  0.00           C  
HETATM   59  O17 UNL     1      -1.835  -4.051  -2.793  1.00  0.00           O  
HETATM   60  C42 UNL     1       1.265  -0.339  -0.614  1.00  0.00           C  
HETATM   61  C43 UNL     1       1.072   0.225  -2.020  1.00  0.00           C  
HETATM   62  O18 UNL     1       1.986   0.332   0.299  1.00  0.00           O  
HETATM   63  H1  UNL     1      -0.071  -4.904   3.056  1.00  0.00           H  
HETATM   64  H2  UNL     1      -1.298  -6.108   2.497  1.00  0.00           H  
HETATM   65  H3  UNL     1      -1.510  -5.276   4.047  1.00  0.00           H  
HETATM   66  H4  UNL     1      -2.487  -2.807   0.041  1.00  0.00           H  
HETATM   67  H5  UNL     1      -2.470  -1.705   1.372  1.00  0.00           H  
HETATM   68  H6  UNL     1      -1.697   0.114  -1.592  1.00  0.00           H  
HETATM   69  H7  UNL     1      -5.851  -1.164  -2.705  1.00  0.00           H  
HETATM   70  H8  UNL     1      -4.991  -2.772  -2.415  1.00  0.00           H  
HETATM   71  H9  UNL     1      -4.856  -1.935  -3.968  1.00  0.00           H  
HETATM   72  H10 UNL     1      -3.317   0.078   0.945  1.00  0.00           H  
HETATM   73  H11 UNL     1      -6.831   2.911   0.155  1.00  0.00           H  
HETATM   74  H12 UNL     1      -7.816   4.906  -0.979  1.00  0.00           H  
HETATM   75  H13 UNL     1      -6.454   6.273  -2.525  1.00  0.00           H  
HETATM   76  H14 UNL     1      -4.128   5.640  -2.920  1.00  0.00           H  
HETATM   77  H15 UNL     1      -3.169   3.688  -1.806  1.00  0.00           H  
HETATM   78  H16 UNL     1      -1.849   1.218   2.230  1.00  0.00           H  
HETATM   79  H17 UNL     1       0.668   0.322   1.891  1.00  0.00           H  
HETATM   80  H18 UNL     1      -1.511  -2.318   4.567  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.097  -3.093   4.607  1.00  0.00           H  
HETATM   82  H20 UNL     1      -0.331  -1.733   5.747  1.00  0.00           H  
HETATM   83  H21 UNL     1       0.197   3.377   2.147  1.00  0.00           H  
HETATM   84  H22 UNL     1       0.256   1.844   2.820  1.00  0.00           H  
HETATM   85  H23 UNL     1       1.539   2.504   1.618  1.00  0.00           H  
HETATM   86  H24 UNL     1      -0.446   3.964   0.544  1.00  0.00           H  
HETATM   87  H25 UNL     1      -0.996   3.186  -0.926  1.00  0.00           H  
HETATM   88  H26 UNL     1       2.874   6.207  -0.801  1.00  0.00           H  
HETATM   89  H27 UNL     1       4.818   7.262   0.107  1.00  0.00           H  
HETATM   90  H28 UNL     1       6.636   5.869   1.011  1.00  0.00           H  
HETATM   91  H29 UNL     1       5.930   1.752   0.122  1.00  0.00           H  
HETATM   92  H30 UNL     1       4.340   0.439   1.799  1.00  0.00           H  
HETATM   93  H31 UNL     1       5.505   1.785   2.250  1.00  0.00           H  
HETATM   94  H32 UNL     1       3.758   2.070   2.137  1.00  0.00           H  
HETATM   95  H33 UNL     1       3.543   1.406  -1.499  1.00  0.00           H  
HETATM   96  H34 UNL     1       5.526   1.829  -2.462  1.00  0.00           H  
HETATM   97  H35 UNL     1       5.124   0.030  -2.601  1.00  0.00           H  
HETATM   98  H36 UNL     1       6.363   0.565  -1.440  1.00  0.00           H  
HETATM   99  H37 UNL     1       2.381  -1.565  -2.083  1.00  0.00           H  
HETATM  100  H38 UNL     1       1.290  -3.410  -1.878  1.00  0.00           H  
HETATM  101  H39 UNL     1       1.392  -6.203   1.541  1.00  0.00           H  
HETATM  102  H40 UNL     1       2.742  -5.096   1.886  1.00  0.00           H  
HETATM  103  H41 UNL     1       3.071  -6.490   0.847  1.00  0.00           H  
HETATM  104  H42 UNL     1      -0.727  -2.345  -2.078  1.00  0.00           H  
HETATM  105  H43 UNL     1      -1.671  -6.292  -0.395  1.00  0.00           H  
HETATM  106  H44 UNL     1      -1.973  -6.604  -2.186  1.00  0.00           H  
HETATM  107  H45 UNL     1      -3.229  -5.897  -1.162  1.00  0.00           H  
HETATM  108  H46 UNL     1       0.479   1.147  -2.066  1.00  0.00           H  
HETATM  109  H47 UNL     1       1.956   0.316  -2.621  1.00  0.00           H  
HETATM  110  H48 UNL     1       0.387  -0.440  -2.636  1.00  0.00           H  
HETATM  111  H49 UNL     1       2.262  -0.325   0.995  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   66   67
CONECT    6    7   28   55
CONECT    7    8   12   68
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   69   70   71
CONECT   12   13   22   72
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18   73
CONECT   18   19   19   74
CONECT   19   20   75
CONECT   20   21   21   76
CONECT   21   77
CONECT   22   23   30   78
CONECT   23   24   28   79
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   80   81   82
CONECT   28   29   60
CONECT   29   30
CONECT   30   31   32
CONECT   31   83   84   85
CONECT   32   33   86   87
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   41
CONECT   37   38   88
CONECT   38   39   39   89
CONECT   39   40   90
CONECT   40   41   41
CONECT   41   42
CONECT   42   43   44   91
CONECT   43   92   93   94
CONECT   44   45   46   95
CONECT   45   96   97   98
CONECT   46   47   47   48
CONECT   48   49
CONECT   49   50   60   99
CONECT   50   51   55  100
CONECT   51   52
CONECT   52   53   54   54
CONECT   53  101  102  103
CONECT   55   56  104
CONECT   56   57
CONECT   57   58   59   59
CONECT   58  105  106  107
CONECT   60   61   62
CONECT   61  108  109  110
CONECT   62  111
END

HMDB0032858
     RDKit          3D
Aquifoliunine EI
111116  0  0  0  0  0  0  0  0999 V2000
   -1.1748   -5.1299    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -4.0328    2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -3.8206    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -3.2459    1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.2152    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.4372   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526   -0.5293   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -1.2298   -1.1095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.0705   -2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.7660   -2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.2687   -3.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    0.4618    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.5930   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.9929   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    1.2934    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157    3.1558   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2278    3.5106   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    4.6215   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422    5.3911   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7346    5.0499   -2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856    3.9374   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    1.0020    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1051    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -0.9501    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -1.1689    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -2.1229    4.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -0.5181    3.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.3704    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    0.9806   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.8570    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    2.2787    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    3.0887   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.0907   -0.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    3.7372   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    4.1968   -2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    4.1124   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.5120   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    6.1805    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    5.3822    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719    4.0734    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882    3.3806    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    1.9085    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.4973    1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.9663   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    0.8619   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -0.4357   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.8464    0.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.4466   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.5888   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.7447   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -3.6277    0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -4.9252   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -5.7280    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -5.3746   -1.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -2.5091   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -3.8316   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -4.5594   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -5.9028   -1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -4.0510   -2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -0.3390   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2252   -2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.3320    0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -4.9038    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -6.1077    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -5.2761    4.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -2.8071    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -1.7045    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.1144   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1643   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -2.7716   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -1.9352   -3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.0782    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310    2.9111    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8158    4.9057   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    6.2729   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    5.6404   -2.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    3.6883   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    1.2177    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.3221    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -2.3181    4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -3.0935    4.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.7328    5.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    3.3773    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4463    3.9638    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    3.1857   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    6.2068   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.2616    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6357    5.8694    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    1.7516    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    0.4392    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.7854    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    2.0702    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4056   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    1.8285   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    0.0296   -2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    0.5653   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -1.5654   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -3.4097   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -6.2030    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -5.0956    1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708   -6.4896    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272   -2.3447   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -6.2922   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732   -6.6044   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -5.8971   -1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    1.1466   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.3164   -2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.4404   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.3248    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
18,19,21,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-22-yl benzoic acid	Generator

Chemical Formula

C₄₃H₄₉NO₁₈

Average Molecular Weight

867.8451

Monoisotopic Molecular Weight

867.294963769

IUPAC Name

18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-22-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O

InChI Identifier

InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3

InChI Key

KEGLSEMSUHHFTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032858)

Cellular substructure

Extracellular (HMDB: HMDB0032858)
Membrane (HMDB: HMDB0032858)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032858)

Source

Endogenous

Endogenous (HMDB: HMDB0032858)

Plant

Plant (HMDB: HMDB0032858)

Exogenous

Food

Food (HMDB: HMDB0032858)

Tea

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032858)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032858)

Nutrient

Nutrient (HMDB: HMDB0032858)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032858)

Emulsifier (HMDB: HMDB0032858)

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
Water Solubility	0.11 g/L	ALOGPS
logP	2.75	ALOGPS
logP	1.81	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	252.75 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	203.47 m³·mol⁻¹	ChemAxon
Polarizability	85.48 Å³	ChemAxon
Number of Rings	6	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]+	274.439	30932474
DeepCCS	[M-H]-	272.513	30932474
DeepCCS	[M-2H]-	306.363	30932474
DeepCCS	[M+Na]+	280.549	30932474
AllCCS	[M+H]+	276.6	32859911
AllCCS	[M+H-H2O]+	276.6	32859911
AllCCS	[M+NH4]+	276.6	32859911
AllCCS	[M+Na]+	276.6	32859911
AllCCS	[M-H]-	259.3	32859911
AllCCS	[M+Na-2H]-	263.9	32859911
AllCCS	[M+HCOO]-	268.9	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 - Aquifoliunine EI 10V, Positive-QTOF	splash10-0a4i-0300027590-2e4340db6eed364ce2f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 20V, Positive-QTOF	splash10-0a59-0400000950-9ac72cb5fd2fb82cc412	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 40V, Positive-QTOF	splash10-0a4i-2900045000-f372e050ab8dc4fb881c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 10V, Negative-QTOF	splash10-00di-2100001390-f5ad25b19a35eb504382	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 20V, Negative-QTOF	splash10-0c00-5100000970-a4c6e849b878a26fa977	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 40V, Negative-QTOF	splash10-0pdi-3900000500-8db619c80c6003873800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 10V, Positive-QTOF	splash10-014i-0100000190-26054cd703a022cc7fab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 20V, Positive-QTOF	splash10-0a4i-0900003560-34105932931679a6ff25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 40V, Positive-QTOF	splash10-0pb9-9400000100-53d9a4d87a0936d1f194	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 10V, Negative-QTOF	splash10-014i-0000000090-9633e8998dfb7d9e011c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 20V, Negative-QTOF	splash10-00b9-9400000510-ad432034efbd4fbb9267	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aquifoliunine EI 40V, Negative-QTOF	splash10-004i-9100000000-6c7eaa625e72cee8bd03	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010836

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

73092639

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Aquifoliunine EI (HMDB0032858)

MOL for HMDB0032858 (Aquifoliunine EI)

3D MOL for HMDB0032858 (Aquifoliunine EI)

3D SDF for HMDB0032858 (Aquifoliunine EI)

3D-SDF for HMDB0032858 (Aquifoliunine EI)

PDB for HMDB0032858 (Aquifoliunine EI)

3D PDB for HMDB0032858 (Aquifoliunine EI)

SMILES for HMDB0032858 (Aquifoliunine EI)

INCHI for HMDB0032858 (Aquifoliunine EI)

Structure for HMDB0032858 (Aquifoliunine EI)

3D Structure for HMDB0032858 (Aquifoliunine EI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra