Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:57 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029361

Secondary Accession Numbers

HMDB29361

Metabolite Identification

Common Name

Alkaloid RC

Description

Alkaloid RC belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. Alkaloid RC is a very strong basic compound (based on its pKa). Alkaloid from Papaver rhoeas (corn poppy).

Structure

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


  Mrv0541 05061304452D          

 38 44  0  0  0  0            999 V2000
    6.5595    3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    2.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   -2.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    0.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365    0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 10  1  0  0  0  0
 32 14  1  0  0  0  0
 33  9  1  0  0  0  0
 33 15  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END

HMDB0029361
     RDKit          3D
Alkaloid RC
 67 73  0  0  0  0  0  0  0  0999 V2000
   -4.0712   -2.2588   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.8786   -1.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -1.1966   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.1954   -2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    1.0614   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    2.2927   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    3.2387   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    2.9520    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.7382    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.8217   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.4173    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.0673    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.5696    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.1883    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5506    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.1088    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.5495   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.2646   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    0.4847   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    1.8566    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.6345    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    2.4932    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    2.5310    2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.9469    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9253    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.0442    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.4831   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.8206   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -4.6946    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -4.2686    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -2.9014    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.7332    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -3.9748    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -4.8901    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.4107   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    4.0705    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    5.1558    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    4.5308   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -2.9361   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.3985   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -2.8278    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.7839   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.2681   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.6556   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.1825   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.5262   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.4700    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.8617    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.1995   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.6398   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.7406   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -1.2134   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.4871    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.1193   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.5316   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2841    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.5837    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.1322    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.6181    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.0804    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -4.1475   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -5.7626   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -4.0876    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1165    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.8882   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    5.8711    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    5.6850    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
  8 36  1  0
 36 37  1  0
 37 38  1  0
 35  2  1  0
 10  5  1  0
 35 11  1  0
 38  7  1  0
 24 15  1  0
 31 26  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 33 63  1  0
 33 64  1  0
 35 65  1  0
 37 66  1  0
 37 67  1  0
M  END


  Mrv0541 05061304452D          

 38 44  0  0  0  0            999 V2000
    6.5595    3.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9563    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0088    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838    2.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    2.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1544   -2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    1.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481    2.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   -2.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    0.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2365    0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7827   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 18  1  0  0  0  0
 25 18  1  0  0  0  0
 26 22  1  0  0  0  0
 27  1  1  0  0  0  0
 27  5  1  0  0  0  0
 27 19  1  0  0  0  0
 28  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 10  1  0  0  0  0
 32 14  1  0  0  0  0
 33  9  1  0  0  0  0
 33 15  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
 35 10  1  0  0  0  0
 35 24  1  0  0  0  0
 36 17  1  0  0  0  0
 36 26  1  0  0  0  0
 37 23  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029361

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2C2OC(OC3OC(CO)C(O)C(O)C3O)C3=C(C=CC4=C3OCO4)C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3

> <INCHI_KEY>
LOJGKLLTOGPATF-UHFFFAOYSA-N

> <FORMULA>
C26H29NO11

> <MOLECULAR_WEIGHT>
531.5086

> <EXACT_MASS>
531.174060775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88621028976763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6141974876666674

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198553774408254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206586068148432

> <JCHEM_PKA_STRONGEST_BASIC>
6.159854966317408

> <JCHEM_POLAR_SURFACE_AREA>
148.77

> <JCHEM_REFRACTIVITY>
126.43839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029361
     RDKit          3D
Alkaloid RC
 67 73  0  0  0  0  0  0  0  0999 V2000
   -4.0712   -2.2588   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.8786   -1.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -1.1966   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.1954   -2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    1.0614   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    2.2927   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    3.2387   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    2.9520    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.7382    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.8217   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.4173    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.0673    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.5696    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.1883    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5506    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.1088    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.5495   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.2646   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    0.4847   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    1.8566    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.6345    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    2.4932    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    2.5310    2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.9469    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9253    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.0442    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.4831   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.8206   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -4.6946    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -4.2686    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -2.9014    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.7332    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -3.9748    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -4.8901    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.4107   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    4.0705    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    5.1558    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    4.5308   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -2.9361   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.3985   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -2.8278    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.7839   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.2681   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.6556   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.1825   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.5262   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.4700    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.8617    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.1995   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.6398   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.7406   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -1.2134   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.4871    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.1193   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.5316   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2841    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.5837    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.1322    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.6181    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.0804    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -4.1475   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -5.7626   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -4.0876    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1165    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.8882   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    5.8711    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    5.6850    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
  8 36  1  0
 36 37  1  0
 37 38  1  0
 35  2  1  0
 10  5  1  0
 35 11  1  0
 38  7  1  0
 24 15  1  0
 31 26  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 33 63  1  0
 33 64  1  0
 35 65  1  0
 37 66  1  0
 37 67  1  0
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      12.244   6.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.763   4.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.267   4.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.294   5.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.852   6.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.307   4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.611   1.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.294  -5.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.550   0.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.655   0.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.770   4.274   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.827   3.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.922   2.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.835   2.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.996   2.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.148   1.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.725  -4.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.396   2.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.323   3.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.222  -3.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.653  -2.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.589  -1.219   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.388   2.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.899   1.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.460   1.007   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.093  -1.585   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.530   5.489   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      14.358  -6.767   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      16.286  -4.923   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.149  -1.967   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.021   0.259   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.448   2.199   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.481   2.395   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      19.108   0.315   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.170   0.398   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.661  -3.063   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.956   1.372   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.028  -0.472   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    3   12                                                       
CONECT    3    2   14                                                       
CONECT    4    5   11                                                       
CONECT    5    4   27                                                       
CONECT    6   11   15                                                       
CONECT    7   13   16                                                       
CONECT    8   17   28                                                       
CONECT    9   33   34                                                       
CONECT   10   32   35                                                       
CONECT   11    4    6   13                                                  
CONECT   12    2   18   19                                                  
CONECT   13    7   11   23                                                  
CONECT   14    3   24   32                                                  
CONECT   15    6   16   33                                                  
CONECT   16    7   15   34                                                  
CONECT   17    8   20   36                                                  
CONECT   18   12   24   25                                                  
CONECT   19   12   23   27                                                  
CONECT   20   17   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   26   31                                                  
CONECT   23   13   19   37                                                  
CONECT   24   14   18   35                                                  
CONECT   25   18   37   38                                                  
CONECT   26   22   36   38                                                  
CONECT   27    1    5   19                                                  
CONECT   28    8                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   10   14                                                       
CONECT   33    9   15                                                       
CONECT   34    9   16                                                       
CONECT   35   10   24                                                       
CONECT   36   17   26                                                       
CONECT   37   23   25                                                       
CONECT   38   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

COMPND    HMDB0029361
HETATM    1  C1  UNL     1      -4.071  -2.259  -0.514  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.084  -1.879  -1.488  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.593  -1.197  -2.619  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.111   0.195  -2.818  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.174   1.061  -1.650  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.739   2.293  -1.907  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.870   3.239  -0.880  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.437   2.952   0.396  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.879   1.738   0.653  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.759   0.822  -0.367  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.126  -0.417   0.154  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.045  -0.067   0.898  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.170  -0.570   0.532  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.143  -0.188   1.416  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.095   0.551   0.718  1.00  0.00           C  
HETATM   16  O3  UNL     1       3.346  -0.109   0.728  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.106   0.549  -0.238  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.309  -0.265  -0.661  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.990   0.485  -1.621  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.544   1.857   0.324  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.764   1.635   0.999  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.592   2.493   1.275  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.129   2.531   2.583  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.212   1.947   1.262  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.724   1.925   2.577  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.042  -2.044   0.402  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.014  -2.483  -0.372  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.202  -3.821  -0.542  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.320  -4.695   0.071  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.745  -4.269   0.851  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.931  -2.901   1.020  1.00  0.00           C  
HETATM   32  O8  UNL     1       2.047  -2.733   1.830  1.00  0.00           O  
HETATM   33  C24 UNL     1       2.406  -3.975   2.415  1.00  0.00           C  
HETATM   34  O9  UNL     1       1.760  -4.890   1.566  1.00  0.00           O  
HETATM   35  C25 UNL     1      -1.864  -1.411  -0.957  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.691   4.070   1.208  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.930   5.156   0.331  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.388   4.531  -0.850  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.795  -2.936  -1.012  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.637  -1.399  -0.111  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.584  -2.828   0.285  1.00  0.00           H  
HETATM   42  H4  UNL     1      -3.287  -1.784  -3.535  1.00  0.00           H  
HETATM   43  H5  UNL     1      -4.707  -1.268  -2.608  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.751   0.656  -3.627  1.00  0.00           H  
HETATM   45  H7  UNL     1      -2.080   0.182  -3.279  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.079   2.526  -2.896  1.00  0.00           H  
HETATM   47  H9  UNL     1      -2.521   1.470   1.657  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.888  -0.862   0.861  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.377  -0.199  -0.513  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.827   0.640  -0.355  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.518   0.741  -1.173  1.00  0.00           H  
HETATM   52  H14 UNL     1       5.029  -1.213  -1.119  1.00  0.00           H  
HETATM   53  H15 UNL     1       5.974  -0.487   0.198  1.00  0.00           H  
HETATM   54  H16 UNL     1       5.836   0.119  -2.523  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.817   2.532  -0.534  1.00  0.00           H  
HETATM   56  H18 UNL     1       5.545   1.284   1.915  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.520   3.584   0.984  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.622   3.132   3.163  1.00  0.00           H  
HETATM   59  H21 UNL     1       1.498   2.618   0.700  1.00  0.00           H  
HETATM   60  H22 UNL     1       2.027   1.080   3.040  1.00  0.00           H  
HETATM   61  H23 UNL     1      -2.036  -4.147  -1.152  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.473  -5.763  -0.066  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.930  -4.088   3.432  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.500  -4.117   2.454  1.00  0.00           H  
HETATM   65  H27 UNL     1      -1.284  -0.888  -1.736  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.670   5.871   0.755  1.00  0.00           H  
HETATM   67  H29 UNL     1      -2.985   5.685   0.070  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   35
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6    6   10
CONECT    6    7   46
CONECT    7    8    8   38
CONECT    8    9   36
CONECT    9   10   10   47
CONECT   10   11
CONECT   11   12   35   48
CONECT   12   13
CONECT   13   14   26   49
CONECT   14   15
CONECT   15   16   24   50
CONECT   16   17
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   60
CONECT   26   27   27   31
CONECT   27   28   35
CONECT   28   29   29   61
CONECT   29   30   62
CONECT   30   31   31   34
CONECT   31   32
CONECT   32   33
CONECT   33   34   63   64
CONECT   35   65
CONECT   36   37
CONECT   37   38   66   67
END

HMDB0029361
     RDKit          3D
Alkaloid RC
 67 73  0  0  0  0  0  0  0  0999 V2000
   -4.0712   -2.2588   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.8786   -1.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -1.1966   -2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1110    0.1954   -2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    1.0614   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    2.2927   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    3.2387   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    2.9520    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.7382    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.8217   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.4173    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -0.0673    0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699   -0.5696    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.1883    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5506    0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.1088    0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.5495   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -0.2646   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898    0.4847   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    1.8566    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.6345    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    2.4932    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    2.5310    2.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.9469    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.9253    2.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -2.0442    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.4831   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -3.8206   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -4.6946    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -4.2686    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -2.9014    1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.7332    1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -3.9748    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -4.8901    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.4107   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912    4.0705    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    5.1558    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    4.5308   -0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -2.9361   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.3985   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844   -2.8278    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.7839   -3.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.2681   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.6556   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.1825   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    2.5262   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.4700    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.8617    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   -0.1995   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.6398   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    0.7406   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288   -1.2134   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -0.4871    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363    0.1193   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.5316   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    1.2841    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198    3.5837    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.1322    3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    2.6181    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.0804    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -4.1475   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -5.7626   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -4.0876    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1165    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.8882   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    5.8711    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    5.6850    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
  8 36  1  0
 36 37  1  0
 37 38  1  0
 35  2  1  0
 10  5  1  0
 35 11  1  0
 38  7  1  0
 24 15  1  0
 31 26  1  0
 34 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 29 62  1  0
 33 63  1  0
 33 64  1  0
 35 65  1  0
 37 66  1  0
 37 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉NO₁₁

Average Molecular Weight

531.5086

Monoisotopic Molecular Weight

531.174060775

IUPAC Name

2-(hydroxymethyl)-6-({13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-({13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0²,¹⁰.0⁴,⁸.0¹⁵,²³.0¹⁸,²²]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

17948-36-6

SMILES

CN1CCC2=CC3=C(OCO3)C=C2C2OC(OC3OC(CO)C(O)C(O)C3O)C3=C(C=CC4=C3OCO4)C12

InChI Identifier

InChI=1S/C26H29NO11/c1-27-5-4-11-6-15-16(34-9-33-15)7-13(11)23-19(27)12-2-3-14-24(35-10-32-14)18(12)25(37-23)38-26-22(31)21(30)20(29)17(8-28)36-26/h2-3,6-7,17,19-23,25-26,28-31H,4-5,8-10H2,1H3

InChI Key

LOJGKLLTOGPATF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Rhoeadine alkaloids

Sub Class

Not Available

Direct Parent

Rhoeadine alkaloids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029361)
Cytoplasm (HMDB: HMDB0029361)

Source

Endogenous

Endogenous (HMDB: HMDB0029361)

Exogenous

Food

Food (HMDB: HMDB0029361)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 242 °C	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	3.81 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.61	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	6.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.44 m³·mol⁻¹	ChemAxon
Polarizability	53.89 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.15	31661259
DarkChem	[M-H]-	211.792	31661259
DeepCCS	[M-2H]-	246.293	30932474
DeepCCS	[M+Na]+	221.718	30932474
AllCCS	[M+H]+	220.6	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.6	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	217.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alkaloid RC	CN1CCC2=CC3=C(OCO3)C=C2C2OC(OC3OC(CO)C(O)C(O)C3O)C3=C(C=CC4=C3OCO4)C12	5123.9	Standard polar	33892256
Alkaloid RC	CN1CCC2=CC3=C(OCO3)C=C2C2OC(OC3OC(CO)C(O)C(O)C3O)C3=C(C=CC4=C3OCO4)C12	4098.8	Standard non polar	33892256
Alkaloid RC	CN1CCC2=CC3=C(OCO3)C=C2C2OC(OC3OC(CO)C(O)C(O)C3O)C3=C(C=CC4=C3OCO4)C12	4601.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alkaloid RC,1TMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4436.0	Semi standard non polar	33892256
Alkaloid RC,1TMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4397.2	Semi standard non polar	33892256
Alkaloid RC,1TMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4405.8	Semi standard non polar	33892256
Alkaloid RC,1TMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4407.7	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4353.2	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4353.3	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4360.4	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4338.2	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #5	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4345.0	Semi standard non polar	33892256
Alkaloid RC,2TMS,isomer #6	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4345.0	Semi standard non polar	33892256
Alkaloid RC,3TMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4287.3	Semi standard non polar	33892256
Alkaloid RC,3TMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4288.1	Semi standard non polar	33892256
Alkaloid RC,3TMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4280.2	Semi standard non polar	33892256
Alkaloid RC,3TMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4285.8	Semi standard non polar	33892256
Alkaloid RC,4TMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4238.8	Semi standard non polar	33892256
Alkaloid RC,1TBDMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4631.7	Semi standard non polar	33892256
Alkaloid RC,1TBDMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4611.1	Semi standard non polar	33892256
Alkaloid RC,1TBDMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4615.8	Semi standard non polar	33892256
Alkaloid RC,1TBDMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4614.2	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4751.4	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4759.2	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4758.9	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4746.4	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #5	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4756.6	Semi standard non polar	33892256
Alkaloid RC,2TBDMS,isomer #6	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4750.6	Semi standard non polar	33892256
Alkaloid RC,3TBDMS,isomer #1	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C4=C(C=CC5=C4OCO5)C21)OCO3	4850.6	Semi standard non polar	33892256
Alkaloid RC,3TBDMS,isomer #2	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4848.0	Semi standard non polar	33892256
Alkaloid RC,3TBDMS,isomer #3	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4832.1	Semi standard non polar	33892256
Alkaloid RC,3TBDMS,isomer #4	CN1CCC2=CC3=C(C=C2C2OC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C4=C(C=CC5=C4OCO5)C21)OCO3	4839.1	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 - Alkaloid RC GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir0-9631550000-7601e91f425e87f742a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (2 TMS) - 70eV, Positive	splash10-0nmi-4574039000-4ffdd4cae885a6fb4525	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alkaloid RC GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	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 - Alkaloid RC 10V, Positive-QTOF	splash10-0229-0409040000-76113d951ab89a194bfa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 20V, Positive-QTOF	splash10-0w90-0309000000-105f058cf67dc755fecc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 40V, Positive-QTOF	splash10-006t-4609000000-daa1e8aa8212f75ebbb2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 10V, Negative-QTOF	splash10-0159-1209070000-32447755ec8831bd1cf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 20V, Negative-QTOF	splash10-0i6r-2309020000-3a8d4366e6802e9ac0e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 40V, Negative-QTOF	splash10-00dl-7219000000-698ac4f5e005d0a2e397	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 10V, Positive-QTOF	splash10-00e9-0009050000-1badb20e09ed256541d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 20V, Positive-QTOF	splash10-00di-0009120000-f501119d908a751985b2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 40V, Positive-QTOF	splash10-0089-7219310000-ca7676d02f51bb324e61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 10V, Negative-QTOF	splash10-0159-0009050000-27211194257ff05ba1df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 20V, Negative-QTOF	splash10-0f89-1006390000-136a3b34bb1b9d4ded29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alkaloid RC 40V, Negative-QTOF	splash10-0ldi-3009120000-2162ef0bb708957f3a44	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000426

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

131750861

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 Alkaloid RC (HMDB0029361)

MOL for HMDB0029361 (Alkaloid RC)

3D MOL for HMDB0029361 (Alkaloid RC)

3D SDF for HMDB0029361 (Alkaloid RC)

3D-SDF for HMDB0029361 (Alkaloid RC)

PDB for HMDB0029361 (Alkaloid RC)

3D PDB for HMDB0029361 (Alkaloid RC)

SMILES for HMDB0029361 (Alkaloid RC)

INCHI for HMDB0029361 (Alkaloid RC)

Structure for HMDB0029361 (Alkaloid RC)

3D Structure for HMDB0029361 (Alkaloid RC)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra