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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:26:38 UTC

Update Date

2021-09-26 23:01:54 UTC

HMDB ID

HMDB0250438

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Conophylline

Description

Conophylline belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids. Based on a literature review a significant number of articles have been published on Conophylline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Conophylline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Conophylline 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

  Mrv1533004171520492D          

 58 69  0  0  0  0            999 V2000
   -0.4741   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -1.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -2.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -2.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -2.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   -3.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -1.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    1.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 28 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 47  1  0  0  0  0
 26 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 24 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 54  1  0  0  0  0
  3 54  1  0  0  0  0
 19 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0250438
     RDKit          3D
Conophylline
108119  0  0  0  0  0  0  0  0999 V2000
   -0.1528   -6.5483   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.1215   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -4.9925   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -5.7827   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -5.2688   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -6.2019   -4.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -7.4371   -3.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.7587   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -6.5498   -6.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.9362   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.1259   -4.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.7729   -3.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -0.6460   -4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.5304   -3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.5312   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.5955   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.7510   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.0349   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6609   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -2.2671   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -3.3029   -0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -3.2479    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -4.2606    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -5.5502    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -5.4042    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.4982   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8957   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.2411   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.8004   -3.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    3.7073   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    4.1576   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    4.0094   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    5.4473   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    6.0400    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    4.0367   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.1692    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    5.0209    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    5.6655    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    5.1888    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    6.0600    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4791    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.3563    3.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.6269    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    2.2884    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.6619    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    1.3950    4.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.7719    4.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.7340    5.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.4548    6.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.2205    7.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.3548    4.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.7180    5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    3.9595    6.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.6065    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    1.2660    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.7968   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.9138   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.1009    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -7.2170   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -6.9727   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -6.5401    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.4266    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.7695   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -5.6531   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -6.8417   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.8230   -6.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -7.1484   -6.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -7.1474   -5.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -3.4444   -5.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.7007   -5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.4991   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.7860   -3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -3.5364   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.2313   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -2.3754   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.2274    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -3.5051    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -3.8450    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -5.5529   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.8804   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    2.6219   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    1.6493   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    4.1951   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    4.4214   -4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.0334   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.5781   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    6.4995    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.9386    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    5.4217    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    3.2234   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    4.9779   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    5.3995    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    6.8422    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    6.5876    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.7341    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.4078    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    0.5533    5.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.3348    7.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.4743    6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8421    4.5335    6.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3327    3.6895    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  2  0
  6  8  1  0
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 55105  1  0
 56106  1  0
 56107  1  0
 58108  1  0
M  END

  Mrv1533004171520492D          

 58 69  0  0  0  0            999 V2000
   -0.4741   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    3.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6438    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7129   -2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8107   -2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977   -0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6601    0.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519    0.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2261   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8171   -2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2579    0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 28 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 47  1  0  0  0  0
 26 47  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 24 52  1  0  0  0  0
  3 52  1  0  0  0  0
 52 53  1  0  0  0  0
 22 54  1  0  0  0  0
  3 54  1  0  0  0  0
 19 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250438

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC12CC(C(=O)OC)=C3NC4=C(C=C5C6C(OC5=C4)C(O)C4(CC)CC(C(=O)OC)=C5NC7=C(OC)C(OC)=C(O)C=C7C55CCN6C45)C33CCN(CC4OC14)C23

> <INCHI_IDENTIFIER>
InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3

> <INCHI_KEY>
QZRIMAMDGWAHPQ-UHFFFAOYSA-N

> <FORMULA>
C44H50N4O10

> <MOLECULAR_WEIGHT>
794.902

> <EXACT_MASS>
794.352693826

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.98334262113002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,27-dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1⁶,⁹.0²,²³.0³,²¹.0⁵,¹⁹.0⁶,¹⁷.0¹¹,¹³.0²⁸,³⁶.0³⁰,³⁵.0³⁶,³⁹.0¹⁴,⁴⁰]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.314559731

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.191663494968314

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.882978669613971

> <JCHEM_PKA_STRONGEST_BASIC>
8.284560873125784

> <JCHEM_POLAR_SURFACE_AREA>
163.82

> <JCHEM_REFRACTIVITY>
213.53229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,27-dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1⁶,⁹.0²,²³.0³,²¹.0⁵,¹⁹.0⁶,¹⁷.0¹¹,¹³.0²⁸,³⁶.0³⁰,³⁵.0³⁶,³⁹.0¹⁴,⁴⁰]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250438
     RDKit          3D
Conophylline
108119  0  0  0  0  0  0  0  0999 V2000
   -0.1528   -6.5483   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.1215   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -4.9925   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -5.7827   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -5.2688   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -6.2019   -4.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -7.4371   -3.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.7587   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -6.5498   -6.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.9362   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.1259   -4.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.7729   -3.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -0.6460   -4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.5304   -3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.5312   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.5955   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.7510   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.0349   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6609   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -2.2671   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -3.3029   -0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -3.2479    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -4.2606    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -5.5502    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -5.4042    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.4982   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8957   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.2411   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.8004   -3.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    3.7073   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    4.1576   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    4.0094   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    5.4473   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    6.0400    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    4.0367   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.1692    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    5.0209    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    5.6655    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    5.1888    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    6.0600    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4791    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.3563    3.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.6269    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    2.2884    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.6619    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    1.3950    4.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.7719    4.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.7340    5.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.4548    6.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.2205    7.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.3548    4.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.7180    5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    3.9595    6.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.6065    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    1.2660    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.7968   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.9138   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.1009    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -7.2170   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6049   -6.5401    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.4266    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.7695   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -5.6531   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -6.8417   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.8230   -6.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -7.1484   -6.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -7.1474   -5.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -3.4444   -5.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.7007   -5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.4991   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.7860   -3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -3.5364   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.2313   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -2.3754   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.2274    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -3.5051    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -3.8450    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -5.5529   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.8804   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    2.6219   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    1.6493   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    4.1951   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    4.4214   -4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.0334   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.5781   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    6.4995    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.9386    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    5.4217    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    3.2234   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    4.9779   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    5.3995    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    6.8422    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    6.5876    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.7341    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.4078    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    0.5533    5.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.3348    7.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.4743    6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.1838    7.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    4.5335    6.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    3.8645    7.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    4.5729    6.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.3444    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.5773    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    0.0828    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    0.2057   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    3.6895    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.885  -1.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.595  -1.793   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.963   2.265   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.285   3.579   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.360   4.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.834   4.116   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.112   5.331   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.467   6.758   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.255   2.689   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.270   2.477   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.216   3.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.202   1.474   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.623   0.047   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.914   1.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.306   3.114   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.750   2.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.928   1.661   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.293  -0.083   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.663  -1.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.554  -2.646   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.227  -4.031   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.752  -3.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.931  -4.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.379  -4.286   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.737  -5.011   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.847  -3.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.383  -4.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.246  -2.777   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.573  -1.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.109  -1.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.782  -2.887   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.436  -0.117   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.299   1.159   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.763   1.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.227   1.378   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.364   0.103   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.642  -0.592   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.694  -2.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.174  -2.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.037  -1.283   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.648  -2.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.470  -1.779   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.022  -2.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.056  -5.438   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.193  -6.713   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.592  -5.548   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.455  -4.272   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.074  -2.220   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.965  -3.288   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.626   1.623   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.440   2.931   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.735   0.555   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.215   0.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52   54                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18    6   20   54                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   54                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36   44                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   30   44   45                                             
CONECT   44   43   33   40                                                  
CONECT   45   43   28   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   23   26                                                  
CONECT   48   31   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   24    3   53                                                  
CONECT   53   52                                                            
CONECT   54   22    3   19                                                  
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  138    0
END

COMPND    HMDB0250438
HETATM    1  C1  UNL     1      -0.153  -6.548  -0.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.584  -5.121  -0.491  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.037  -4.992  -0.799  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.376  -5.783  -2.058  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.618  -5.269  -3.219  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.021  -6.202  -4.137  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.133  -7.437  -3.975  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.307  -5.759  -5.221  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.323  -6.550  -6.186  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.522  -3.936  -3.354  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.880  -3.126  -4.325  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.787  -1.773  -3.846  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.146  -0.646  -4.323  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.068   0.530  -3.587  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.664   0.531  -2.343  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.318  -0.596  -1.845  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.383  -1.751  -2.600  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.129  -3.035  -2.395  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.574  -2.661  -2.796  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.180  -2.267  -1.431  1.00  0.00           C  
HETATM   21  N2  UNL     1      -3.725  -3.303  -0.637  1.00  0.00           N  
HETATM   22  C18 UNL     1      -3.813  -3.248   0.794  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.835  -4.261   1.286  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.930  -5.550   1.542  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.985  -5.404   0.246  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.317  -3.498  -1.032  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.426   1.896  -1.798  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.874   2.241  -2.548  1.00  0.00           C  
HETATM   29  O4  UNL     1       0.508   1.800  -3.820  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.012   3.707  -2.352  1.00  0.00           C  
HETATM   31  O5  UNL     1       2.101   4.158  -3.097  1.00  0.00           O  
HETATM   32  C25 UNL     1       1.182   4.009  -0.873  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.731   5.447  -0.756  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.776   6.040   0.599  1.00  0.00           C  
HETATM   35  C28 UNL     1       2.710   4.037  -0.684  1.00  0.00           C  
HETATM   36  C29 UNL     1       3.105   4.169   0.716  1.00  0.00           C  
HETATM   37  C30 UNL     1       4.204   5.021   1.133  1.00  0.00           C  
HETATM   38  O6  UNL     1       4.814   5.665   0.231  1.00  0.00           O  
HETATM   39  O7  UNL     1       4.639   5.189   2.415  1.00  0.00           O  
HETATM   40  C31 UNL     1       5.740   6.060   2.706  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.440   3.479   1.629  1.00  0.00           C  
HETATM   42  N3  UNL     1       2.527   3.356   3.037  1.00  0.00           N  
HETATM   43  C33 UNL     1       1.398   2.627   3.524  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.626   2.288   2.447  1.00  0.00           C  
HETATM   45  C35 UNL     1      -0.590   1.662   2.729  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.987   1.395   4.020  1.00  0.00           C  
HETATM   47  O8  UNL     1      -2.198   0.772   4.267  1.00  0.00           O  
HETATM   48  C37 UNL     1      -0.204   1.734   5.098  1.00  0.00           C  
HETATM   49  O9  UNL     1      -0.617   1.455   6.415  1.00  0.00           O  
HETATM   50  C38 UNL     1      -0.283   0.221   7.036  1.00  0.00           C  
HETATM   51  C39 UNL     1       0.998   2.355   4.846  1.00  0.00           C  
HETATM   52  O10 UNL     1       1.826   2.718   5.899  1.00  0.00           O  
HETATM   53  C40 UNL     1       1.759   3.960   6.549  1.00  0.00           C  
HETATM   54  C41 UNL     1       1.350   2.607   1.197  1.00  0.00           C  
HETATM   55  C42 UNL     1       1.895   1.266   0.697  1.00  0.00           C  
HETATM   56  C43 UNL     1       0.741   0.797  -0.131  1.00  0.00           C  
HETATM   57  N4  UNL     1      -0.092   1.914  -0.429  1.00  0.00           N  
HETATM   58  C44 UNL     1       0.510   3.101   0.075  1.00  0.00           C  
HETATM   59  H1  UNL     1      -1.006  -7.217  -0.025  1.00  0.00           H  
HETATM   60  H2  UNL     1       0.351  -6.973  -1.147  1.00  0.00           H  
HETATM   61  H3  UNL     1       0.605  -6.540   0.555  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.243  -4.427   0.302  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.037  -4.769  -1.416  1.00  0.00           H  
HETATM   64  H6  UNL     1      -3.453  -5.653  -2.265  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.197  -6.842  -1.831  1.00  0.00           H  
HETATM   66  H8  UNL     1       0.849  -5.823  -6.874  1.00  0.00           H  
HETATM   67  H9  UNL     1      -0.349  -7.148  -6.803  1.00  0.00           H  
HETATM   68  H10 UNL     1       1.174  -7.147  -5.746  1.00  0.00           H  
HETATM   69  H11 UNL     1      -0.516  -3.444  -5.264  1.00  0.00           H  
HETATM   70  H12 UNL     1       0.304  -0.701  -5.304  1.00  0.00           H  
HETATM   71  H13 UNL     1      -1.747  -0.499  -0.857  1.00  0.00           H  
HETATM   72  H14 UNL     1      -3.620  -1.786  -3.439  1.00  0.00           H  
HETATM   73  H15 UNL     1      -4.117  -3.536  -3.146  1.00  0.00           H  
HETATM   74  H16 UNL     1      -3.963  -1.231  -1.166  1.00  0.00           H  
HETATM   75  H17 UNL     1      -5.311  -2.375  -1.532  1.00  0.00           H  
HETATM   76  H18 UNL     1      -3.513  -2.227   1.135  1.00  0.00           H  
HETATM   77  H19 UNL     1      -4.835  -3.505   1.169  1.00  0.00           H  
HETATM   78  H20 UNL     1      -1.821  -3.845   1.441  1.00  0.00           H  
HETATM   79  H21 UNL     1      -4.032  -5.553  -0.166  1.00  0.00           H  
HETATM   80  H22 UNL     1      -1.694  -2.880  -0.357  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.163   2.622  -2.138  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.728   1.649  -2.229  1.00  0.00           H  
HETATM   83  H25 UNL     1       0.112   4.195  -2.781  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.792   4.421  -4.013  1.00  0.00           H  
HETATM   85  H27 UNL     1       1.457   6.033  -1.395  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.268   5.578  -1.233  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.749   6.499   0.873  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.081   6.939   0.557  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.328   5.422   1.404  1.00  0.00           H  
HETATM   90  H32 UNL     1       3.205   3.223  -1.243  1.00  0.00           H  
HETATM   91  H33 UNL     1       3.068   4.978  -1.201  1.00  0.00           H  
HETATM   92  H34 UNL     1       6.647   5.400   2.675  1.00  0.00           H  
HETATM   93  H35 UNL     1       5.805   6.842   1.900  1.00  0.00           H  
HETATM   94  H36 UNL     1       5.609   6.588   3.650  1.00  0.00           H  
HETATM   95  H37 UNL     1       3.292   3.734   3.650  1.00  0.00           H  
HETATM   96  H38 UNL     1      -1.204   1.408   1.884  1.00  0.00           H  
HETATM   97  H39 UNL     1      -2.538   0.553   5.178  1.00  0.00           H  
HETATM   98  H40 UNL     1       0.577   0.335   7.729  1.00  0.00           H  
HETATM   99  H41 UNL     1       0.030  -0.474   6.222  1.00  0.00           H  
HETATM  100  H42 UNL     1      -1.169  -0.184   7.532  1.00  0.00           H  
HETATM  101  H43 UNL     1       0.842   4.534   6.267  1.00  0.00           H  
HETATM  102  H44 UNL     1       1.879   3.864   7.649  1.00  0.00           H  
HETATM  103  H45 UNL     1       2.621   4.573   6.191  1.00  0.00           H  
HETATM  104  H46 UNL     1       2.849   1.344   0.190  1.00  0.00           H  
HETATM  105  H47 UNL     1       2.068   0.577   1.577  1.00  0.00           H  
HETATM  106  H48 UNL     1       0.140   0.083   0.508  1.00  0.00           H  
HETATM  107  H49 UNL     1       1.057   0.206  -1.020  1.00  0.00           H  
HETATM  108  H50 UNL     1      -0.333   3.689   0.557  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   25   26
CONECT    4    5   64   65
CONECT    5    6   10   10
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   66   67   68
CONECT   10   11   18
CONECT   11   12   69
CONECT   12   13   13   17
CONECT   13   14   70
CONECT   14   15   15   29
CONECT   15   16   27
CONECT   16   17   17   71
CONECT   17   18
CONECT   18   19   26
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   26
CONECT   22   23   76   77
CONECT   23   24   25   78
CONECT   24   25
CONECT   25   79
CONECT   26   80
CONECT   27   28   57   81
CONECT   28   29   30   82
CONECT   30   31   32   83
CONECT   31   84
CONECT   32   33   35   58
CONECT   33   34   85   86
CONECT   34   87   88   89
CONECT   35   36   90   91
CONECT   36   37   41   41
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   92   93   94
CONECT   41   42   54
CONECT   42   43   95
CONECT   43   44   44   51
CONECT   44   45   54
CONECT   45   46   46   96
CONECT   46   47   48
CONECT   47   97
CONECT   48   49   51   51
CONECT   49   50
CONECT   50   98   99  100
CONECT   51   52
CONECT   52   53
CONECT   53  101  102  103
CONECT   54   55   58
CONECT   55   56  104  105
CONECT   56   57  106  107
CONECT   57   58
CONECT   58  108
END

HMDB0250438
     RDKit          3D
Conophylline
108119  0  0  0  0  0  0  0  0999 V2000
   -0.1528   -6.5483   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -5.1215   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -4.9925   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -5.7827   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -5.2688   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -6.2019   -4.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -7.4371   -3.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -5.7587   -5.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -6.5498   -6.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.9362   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -3.1259   -4.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865   -1.7729   -3.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -0.6460   -4.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.5304   -3.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635    0.5312   -2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.5955   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830   -1.7510   -2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -3.0349   -2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740   -2.6609   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803   -2.2671   -1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246   -3.3029   -0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -3.2479    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345   -4.2606    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300   -5.5502    1.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -5.4042    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.4982   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    1.8957   -1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.2411   -2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.8004   -3.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    3.7073   -2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    4.1576   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    4.0094   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    5.4473   -0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    6.0400    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    4.0367   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    4.1692    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    5.0209    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    5.6655    0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    5.1888    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401    6.0600    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4791    1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    3.3563    3.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.6269    3.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    2.2884    2.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.6619    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    1.3950    4.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985    0.7719    4.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.7340    5.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    1.4548    6.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.2205    7.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.3548    4.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.7180    5.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    3.9595    6.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.6065    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950    1.2660    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.7968   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.9138   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    3.1009    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -7.2170   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -6.9727   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -6.5401    0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -4.4266    0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -4.7695   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -5.6531   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -6.8417   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -5.8230   -6.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -7.1484   -6.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -7.1474   -5.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -3.4444   -5.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040   -0.7007   -5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.4991   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.7860   -3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -3.5364   -3.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.2313   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -2.3754   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125   -2.2274    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -3.5051    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -3.8450    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0318   -5.5529   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.8804   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    2.6219   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    1.6493   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    4.1951   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925    4.4214   -4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.0334   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.5781   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    6.4995    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.9386    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    5.4217    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    3.2234   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    4.9779   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475    5.3995    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053    6.8422    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    6.5876    3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.7341    3.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.4078    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    0.5533    5.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.3348    7.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -0.4743    6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -0.1838    7.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    4.5335    6.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    3.8645    7.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    4.5729    6.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.3444    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.5773    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    0.0828    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    0.2057   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    3.6895    0.5566 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
16,27-Dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1,.0,.0,.0,.0,.0,.0,.0,.0,.0,]tetraconta-3(21),4,16,19,27,30,32,34-octaene-16,27-dicarboxylic acid	HMDB

Chemical Formula

C₄₄H₅₀N₄O₁₀

Average Molecular Weight

794.902

Monoisotopic Molecular Weight

794.352693826

IUPAC Name

16,27-dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetraazadodecacyclo[23.13.1.1⁶,⁹.0²,²³.0³,²¹.0⁵,¹⁹.0⁶,¹⁷.0¹¹,¹³.0²⁸,³⁶.0³⁰,³⁵.0³⁶,³⁹.0¹⁴,⁴⁰]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC12CC(C(=O)OC)=C3NC4=C(C=C5C6C(OC5=C4)C(O)C4(CC)CC(C(=O)OC)=C5NC7=C(OC)C(OC)=C(O)C=C7C55CCN6C45)C33CCN(CC4OC14)C23

InChI Identifier

InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3

InChI Key

QZRIMAMDGWAHPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidospermatan-type alkaloids. These are tryptophan-derived alkaloids that are derived from the fusion of tryptamine and a terpene unit (generally either 9 or 10 carbons). Aspidospermine and aspidospermidine (along with tabersonine) are the archetypical members of the Aspidosperma alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidospermatan-type alkaloids

Sub Class

Not Available

Direct Parent

Aspidospermatan-type alkaloids

Alternative Parents

Substituents

Aspidosperma alkaloid
Carbazole
Coumaran
Indole or derivatives
Dihydroindole
Indolizidine
Anisole
Phenol ether
Para-oxazepine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Epoxypiperidine
Aralkylamine
Phenol
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
N-alkylpyrrolidine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Pyrrolidine
Methyl ester
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Azacycle
Oxirane
Dialkyl ether
Oxacycle
Enamine
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.76	ALOGPS
logP	2.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	213.53 m³·mol⁻¹	ChemAxon
Polarizability	83.98 Å³	ChemAxon
Number of Rings	12	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-2H]-	302.307	30932474
DeepCCS	[M+Na]+	276.159	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Conophylline	CCC12CC(C(=O)OC)=C3NC4=C(C=C5C6C(OC5=C4)C(O)C4(CC)CC(C(=O)OC)=C5NC7=C(OC)C(OC)=C(O)C=C7C55CCN6C45)C33CCN(CC4OC14)C23	7300.0	Standard polar	33892256
Conophylline	CCC12CC(C(=O)OC)=C3NC4=C(C=C5C6C(OC5=C4)C(O)C4(CC)CC(C(=O)OC)=C5NC7=C(OC)C(OC)=C(O)C=C7C55CCN6C45)C33CCN(CC4OC14)C23	5079.0	Standard non polar	33892256
Conophylline	CCC12CC(C(=O)OC)=C3NC4=C(C=C5C6C(OC5=C4)C(O)C4(CC)CC(C(=O)OC)=C5NC7=C(OC)C(OC)=C(O)C=C7C55CCN6C45)C33CCN(CC4OC14)C23	6080.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Conophylline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conophylline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conophylline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Conophylline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 10V, Positive-QTOF	splash10-0002-0000000900-ba0ecca3a8f0f9e3a7a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 20V, Positive-QTOF	splash10-0002-0000000900-8c2ac9611d3e70157089	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 40V, Positive-QTOF	splash10-002b-0000100900-475b7b13b65bd363c9f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 10V, Negative-QTOF	splash10-0006-0000000900-aea31cc71f62b8b45c23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 20V, Negative-QTOF	splash10-000f-0000001900-e1d053bd7a68d407bb19	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Conophylline 40V, Negative-QTOF	splash10-00mo-0000003900-c9f5a52d4c2a6d134f34	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

8029556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Conophylline

METLIN ID

Not Available

PubChem Compound

9853848

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 Conophylline (HMDB0250438)

MOL for HMDB0250438 (Conophylline)

3D MOL for HMDB0250438 (Conophylline)

3D SDF for HMDB0250438 (Conophylline)

3D-SDF for HMDB0250438 (Conophylline)

PDB for HMDB0250438 (Conophylline)

3D PDB for HMDB0250438 (Conophylline)

SMILES for HMDB0250438 (Conophylline)

INCHI for HMDB0250438 (Conophylline)

Structure for HMDB0250438 (Conophylline)

3D Structure for HMDB0250438 (Conophylline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra