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 22:59:48 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037741

Secondary Accession Numbers

HMDB37741

Metabolite Identification

Common Name

Bismurrayafoline E

Description

Bismurrayafoline E belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Bismurrayafoline E has been detected, but not quantified in, herbs and spices. This could make bismurrayafoline e a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bismurrayafoline E.

Structure

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


  Mrv0541 05061309592D          

 54 59  0  0  0  0            999 V2000
   -6.9919    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 13  2  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  2  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  2  0  0  0  0
 31  7  1  0  0  0  0
 31 25  2  0  0  0  0
 32  8  1  0  0  0  0
 32 26  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 25  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39 23  1  0  0  0  0
 39 35  2  0  0  0  0
 40 24  1  0  0  0  0
 40 36  2  0  0  0  0
 42 41  1  0  0  0  0
 43 33  2  0  0  0  0
 43 35  1  0  0  0  0
 44 34  2  0  0  0  0
 44 36  1  0  0  0  0
 45 37  2  0  0  0  0
 45 41  1  0  0  0  0
 46 38  2  0  0  0  0
 46 42  1  0  0  0  0
 47 31  1  0  0  0  0
 47 41  2  0  0  0  0
 48 32  1  0  0  0  0
 48 42  2  0  0  0  0
 49 43  1  0  0  0  0
 49 45  1  0  0  0  0
 50 44  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 48  1  0  0  0  0
 53  9  1  0  0  0  0
 53 39  1  0  0  0  0
 54 10  1  0  0  0  0
 54 40  1  0  0  0  0
M  END

HMDB0037741
     RDKit          3D
Bismurrayafoline E
110115  0  0  0  0  0  0  0  0999 V2000
    6.6672   -0.7524    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -0.6569    2.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.4287    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -2.3342    3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -3.1356    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -3.0232    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.1292    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.2329    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.1644    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -3.6100   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -3.0210   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -3.4914   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.5623   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.9275   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -3.4461   -5.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -1.8712   -4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.3902   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -1.9571   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.3195   -0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.3476   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.5772   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.5166    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    1.5507    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199    1.1960    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445   -0.2836    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    2.1635    2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1512    1.9170    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    2.8832    2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    3.6926    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    3.6193    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8353    4.6610    2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.4709   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    2.4153   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    3.3089   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    1.4397   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.5205   -3.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.3850   -2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -4.5917    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -5.0681   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -5.1437    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -6.2054    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -4.6718    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -3.6937    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.3080    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.3854    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    0.4211    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.2684   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.7084   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.0557   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    1.9056   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    2.6633   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    3.9686   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174    4.7663   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    4.6519   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.2824    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.1964    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.7968    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.4099    4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -3.8478    3.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.6732   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -4.9970   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.7041   -6.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -4.3602   -5.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -3.6636   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.4112   -4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5441    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.6190    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.5167    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    2.6100    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -0.7818    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310   -0.4338    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -0.7509    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    3.1877    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    2.0552    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939    1.9744    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775    0.9141    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3792    2.9538    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2007    4.3002   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    3.8017   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7410    2.5799   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045    4.5430    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0721    4.4885    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256    5.7192    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    4.1026   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.8710   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    2.7736   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.1380   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.5006   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -4.6827   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -5.8612    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -6.4007    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -7.0921    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -5.0757    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.3337   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.8769   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.1550    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -1.7148   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.2918   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.8479   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.3133   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    1.6959    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    2.6246   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    1.2891   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453    2.0760   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    4.5995   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    5.8379   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    4.4120   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843    5.5565   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495    4.8474   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.9530   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 10 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
  7 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 44  3  1  0
 43  6  1  0
 43  9  1  0
 18 11  1  0
 37 20  1  0
 37 17  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  8 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 48 97  1  0
 48 98  1  0
 48 99  1  0
 49100  1  0
 49101  1  0
 50102  1  0
 50103  1  0
 51104  1  0
 53105  1  0
 53106  1  0
 53107  1  0
 54108  1  0
 54109  1  0
 54110  1  0
M  END


  Mrv0541 05061309592D          

 54 59  0  0  0  0            999 V2000
   -6.9919    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -4.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -4.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3582   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871   -3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -3.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -4.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 27  1  1  0  0  0  0
 27  2  1  0  0  0  0
 27 13  2  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 14  2  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  2  0  0  0  0
 31  7  1  0  0  0  0
 31 25  2  0  0  0  0
 32  8  1  0  0  0  0
 32 26  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 25  1  0  0  0  0
 37 33  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39 23  1  0  0  0  0
 39 35  2  0  0  0  0
 40 24  1  0  0  0  0
 40 36  2  0  0  0  0
 42 41  1  0  0  0  0
 43 33  2  0  0  0  0
 43 35  1  0  0  0  0
 44 34  2  0  0  0  0
 44 36  1  0  0  0  0
 45 37  2  0  0  0  0
 45 41  1  0  0  0  0
 46 38  2  0  0  0  0
 46 42  1  0  0  0  0
 47 31  1  0  0  0  0
 47 41  2  0  0  0  0
 48 32  1  0  0  0  0
 48 42  2  0  0  0  0
 49 43  1  0  0  0  0
 49 45  1  0  0  0  0
 50 44  1  0  0  0  0
 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 48  1  0  0  0  0
 53  9  1  0  0  0  0
 53 39  1  0  0  0  0
 54 10  1  0  0  0  0
 54 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037741

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+

> <INCHI_KEY>
OUSUKIXJVMBEMB-YAGSLNJISA-N

> <FORMULA>
C48H56N2O4

> <MOLECULAR_WEIGHT>
724.9692

> <EXACT_MASS>
724.42400829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.46572107849059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl}-7-methoxy-3-methyl-9H-carbazol-2-ol

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
12.736683077333335

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.635585183435527

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.807188824634688

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543743194640731

> <JCHEM_POLAR_SURFACE_AREA>
90.50000000000001

> <JCHEM_REFRACTIVITY>
229.08400000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl}-7-methoxy-3-methyl-9H-carbazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037741
     RDKit          3D
Bismurrayafoline E
110115  0  0  0  0  0  0  0  0999 V2000
    6.6672   -0.7524    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -0.6569    2.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.4287    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -2.3342    3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -3.1356    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -3.0232    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.1292    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.2329    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.1644    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -3.6100   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -3.0210   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -3.4914   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.5623   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.9275   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -3.4461   -5.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -1.8712   -4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.3902   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -1.9571   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.3195   -0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.3476   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.5772   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.5166    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    1.5507    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199    1.1960    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445   -0.2836    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    2.1635    2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1512    1.9170    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    2.8832    2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    3.6926    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    3.6193    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8353    4.6610    2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.4709   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    2.4153   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    3.3089   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    1.4397   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.5205   -3.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.3850   -2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -4.5917    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -5.0681   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -5.1437    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -6.2054    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -4.6718    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -3.6937    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.3080    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.3854    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    0.4211    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.2684   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.7084   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.0557   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    1.9056   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    2.6633   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    3.9686   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174    4.7663   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    4.6519   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.2824    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.1964    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.7968    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.4099    4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -3.8478    3.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.6732   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -4.9970   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.7041   -6.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -4.3602   -5.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -3.6636   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.4112   -4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5441    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.6190    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.5167    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    2.6100    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -0.7818    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310   -0.4338    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -0.7509    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    3.1877    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    2.0552    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939    1.9744    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775    0.9141    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3792    2.9538    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2007    4.3002   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    3.8017   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7410    2.5799   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045    4.5430    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0721    4.4885    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256    5.7192    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    4.1026   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.8710   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    2.7736   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.1380   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.5006   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -4.6827   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -5.8612    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -6.4007    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -7.0921    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -5.0757    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.3337   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.8769   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.1550    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -1.7148   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.2918   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.8479   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.3133   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    1.6959    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    2.6246   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    1.2891   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453    2.0760   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    4.5995   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    5.8379   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    4.4120   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843    5.5565   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495    4.8474   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.9530   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 10 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
  7 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 44  3  1  0
 43  6  1  0
 43  9  1  0
 18 11  1  0
 37 20  1  0
 37 17  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  8 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 48 97  1  0
 48 98  1  0
 48 99  1  0
 49100  1  0
 49101  1  0
 50102  1  0
 50103  1  0
 51104  1  0
 53105  1  0
 53106  1  0
 53107  1  0
 54108  1  0
 54109  1  0
 54110  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     -13.052   4.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.515   5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.291  -7.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.754  -8.658   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.550   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -5.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.967  -5.913   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.135  -1.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.563   2.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.803  -5.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.069   3.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.309  -6.049   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.087   1.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.327  -4.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.105  -0.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.345  -2.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.599  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.171  -5.089   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.677  -4.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.570  -5.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.545   4.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.785  -7.514   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.581   1.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.820  -3.944   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.937  -4.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.140  -3.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.123  -2.159   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.600  -3.944   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.153  -3.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.616  -2.479   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.370  -1.574   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       2.919  -2.983   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.659  -2.983   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   53                                                            
CONECT   10   54                                                            
CONECT   11   13   15                                                       
CONECT   12   14   16                                                       
CONECT   13   11   27                                                       
CONECT   14   12   28                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   19   29                                                       
CONECT   18   20   30                                                       
CONECT   19   17   35                                                       
CONECT   20   18   36                                                       
CONECT   21   23   33                                                       
CONECT   22   24   34                                                       
CONECT   23   21   39                                                       
CONECT   24   22   40                                                       
CONECT   25   31   37                                                       
CONECT   26   32   38                                                       
CONECT   27    1    2   13                                                  
CONECT   28    3    4   14                                                  
CONECT   29    5   15   17                                                  
CONECT   30    6   16   18                                                  
CONECT   31    7   25   47                                                  
CONECT   32    8   26   48                                                  
CONECT   33   21   37   43                                                  
CONECT   34   22   38   44                                                  
CONECT   35   19   39   43                                                  
CONECT   36   20   40   44                                                  
CONECT   37   25   33   45                                                  
CONECT   38   26   34   46                                                  
CONECT   39   23   35   53                                                  
CONECT   40   24   36   54                                                  
CONECT   41   42   45   47                                                  
CONECT   42   41   46   48                                                  
CONECT   43   33   35   49                                                  
CONECT   44   34   36   50                                                  
CONECT   45   37   41   49                                                  
CONECT   46   38   42   50                                                  
CONECT   47   31   41   51                                                  
CONECT   48   32   42   52                                                  
CONECT   49   43   45                                                       
CONECT   50   44   46                                                       
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53    9   39                                                       
CONECT   54   10   40                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037741
HETATM    1  C1  UNL     1       6.667  -0.752   3.622  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.876  -0.657   2.468  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.733  -1.429   2.273  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.347  -2.334   3.245  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.235  -3.136   3.132  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.480  -3.023   1.999  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.847  -2.129   1.023  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.939  -2.233   0.038  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.012  -3.164   0.359  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.088  -3.610  -0.338  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.403  -3.021  -1.636  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.151  -3.491  -2.805  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.064  -4.562  -2.777  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.174  -2.928  -4.022  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.433  -3.446  -5.274  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.077  -1.871  -4.027  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.640  -1.390  -2.863  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.312  -1.957  -1.651  1.00  0.00           C  
HETATM   19  N2  UNL     1      -1.992  -1.319  -0.682  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.761  -0.348  -1.210  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.647   0.577  -0.620  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.787   0.517   0.829  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.702   1.551   1.341  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.820   1.196   1.998  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.045  -0.284   2.157  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.788   2.164   2.537  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.151   1.917   1.907  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.162   2.883   2.441  1.00  0.00           C  
HETATM   29  C25 UNL     1      -9.827   3.693   1.621  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.547   3.619   0.156  1.00  0.00           C  
HETATM   31  C27 UNL     1     -10.835   4.661   2.108  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.325   1.471  -1.398  1.00  0.00           C  
HETATM   33  O3  UNL     1      -5.223   2.415  -0.865  1.00  0.00           O  
HETATM   34  C29 UNL     1      -5.885   3.309  -1.742  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.114   1.440  -2.772  1.00  0.00           C  
HETATM   36  C31 UNL     1      -3.236   0.521  -3.335  1.00  0.00           C  
HETATM   37  C32 UNL     1      -2.548  -0.385  -2.564  1.00  0.00           C  
HETATM   38  C33 UNL     1      -0.863  -4.592   0.241  1.00  0.00           C  
HETATM   39  O4  UNL     1      -1.977  -5.068  -0.425  1.00  0.00           O  
HETATM   40  C34 UNL     1      -0.581  -5.144   1.488  1.00  0.00           C  
HETATM   41  C35 UNL     1      -1.454  -6.205   2.068  1.00  0.00           C  
HETATM   42  C36 UNL     1       0.525  -4.672   2.152  1.00  0.00           C  
HETATM   43  C37 UNL     1       1.325  -3.694   1.611  1.00  0.00           C  
HETATM   44  C38 UNL     1       3.980  -1.308   1.130  1.00  0.00           C  
HETATM   45  C39 UNL     1       4.318  -0.385   0.035  1.00  0.00           C  
HETATM   46  C40 UNL     1       5.500   0.421   0.331  1.00  0.00           C  
HETATM   47  C41 UNL     1       6.598   0.268  -0.443  1.00  0.00           C  
HETATM   48  C42 UNL     1       6.548  -0.708  -1.551  1.00  0.00           C  
HETATM   49  C43 UNL     1       7.827   1.056  -0.195  1.00  0.00           C  
HETATM   50  C44 UNL     1       8.209   1.906  -1.386  1.00  0.00           C  
HETATM   51  C45 UNL     1       9.452   2.663  -1.076  1.00  0.00           C  
HETATM   52  C46 UNL     1       9.535   3.969  -1.078  1.00  0.00           C  
HETATM   53  C47 UNL     1       8.317   4.766  -1.409  1.00  0.00           C  
HETATM   54  C48 UNL     1      10.819   4.652  -0.756  1.00  0.00           C  
HETATM   55  H1  UNL     1       6.166  -0.282   4.504  1.00  0.00           H  
HETATM   56  H2  UNL     1       7.617  -0.196   3.432  1.00  0.00           H  
HETATM   57  H3  UNL     1       6.972  -1.797   3.858  1.00  0.00           H  
HETATM   58  H4  UNL     1       4.967  -2.410   4.148  1.00  0.00           H  
HETATM   59  H5  UNL     1       2.929  -3.848   3.893  1.00  0.00           H  
HETATM   60  H6  UNL     1       1.939  -1.673  -0.863  1.00  0.00           H  
HETATM   61  H7  UNL     1       1.322  -4.997  -1.902  1.00  0.00           H  
HETATM   62  H8  UNL     1       0.296  -2.704  -6.101  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.174  -4.360  -5.544  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.498  -3.664  -5.173  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.350  -1.411  -4.960  1.00  0.00           H  
HETATM   66  H12 UNL     1      -1.933  -1.544   0.340  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.766   0.619   1.312  1.00  0.00           H  
HETATM   68  H14 UNL     1      -4.147  -0.517   1.110  1.00  0.00           H  
HETATM   69  H15 UNL     1      -4.534   2.610   1.247  1.00  0.00           H  
HETATM   70  H16 UNL     1      -6.160  -0.782   1.178  1.00  0.00           H  
HETATM   71  H17 UNL     1      -7.031  -0.434   2.689  1.00  0.00           H  
HETATM   72  H18 UNL     1      -5.256  -0.751   2.793  1.00  0.00           H  
HETATM   73  H19 UNL     1      -6.430   3.188   2.359  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.932   2.055   3.636  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.094   1.974   0.813  1.00  0.00           H  
HETATM   76  H22 UNL     1      -8.477   0.914   2.208  1.00  0.00           H  
HETATM   77  H23 UNL     1      -9.379   2.954   3.494  1.00  0.00           H  
HETATM   78  H24 UNL     1     -10.201   4.300  -0.406  1.00  0.00           H  
HETATM   79  H25 UNL     1      -8.466   3.802  -0.008  1.00  0.00           H  
HETATM   80  H26 UNL     1      -9.741   2.580  -0.224  1.00  0.00           H  
HETATM   81  H27 UNL     1     -11.804   4.543   1.538  1.00  0.00           H  
HETATM   82  H28 UNL     1     -11.072   4.489   3.184  1.00  0.00           H  
HETATM   83  H29 UNL     1     -10.526   5.719   1.953  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.424   4.103  -1.196  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.137   3.871  -2.378  1.00  0.00           H  
HETATM   86  H32 UNL     1      -6.617   2.774  -2.388  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.638   2.138  -3.410  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.075   0.501  -4.411  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.201  -4.683  -1.331  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.773  -5.861   3.095  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.306  -6.401   1.414  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.806  -7.092   2.226  1.00  0.00           H  
HETATM   93  H39 UNL     1       0.772  -5.076   3.118  1.00  0.00           H  
HETATM   94  H40 UNL     1       3.448   0.334  -0.031  1.00  0.00           H  
HETATM   95  H41 UNL     1       4.348  -0.877  -0.956  1.00  0.00           H  
HETATM   96  H42 UNL     1       5.577   1.155   1.122  1.00  0.00           H  
HETATM   97  H43 UNL     1       6.221  -1.715  -1.223  1.00  0.00           H  
HETATM   98  H44 UNL     1       5.923  -0.292  -2.355  1.00  0.00           H  
HETATM   99  H45 UNL     1       7.569  -0.848  -1.975  1.00  0.00           H  
HETATM  100  H46 UNL     1       8.651   0.313  -0.004  1.00  0.00           H  
HETATM  101  H47 UNL     1       7.772   1.696   0.682  1.00  0.00           H  
HETATM  102  H48 UNL     1       7.415   2.625  -1.637  1.00  0.00           H  
HETATM  103  H49 UNL     1       8.412   1.289  -2.282  1.00  0.00           H  
HETATM  104  H50 UNL     1      10.345   2.076  -0.833  1.00  0.00           H  
HETATM  105  H51 UNL     1       7.500   4.600  -0.692  1.00  0.00           H  
HETATM  106  H52 UNL     1       8.543   5.838  -1.530  1.00  0.00           H  
HETATM  107  H53 UNL     1       7.986   4.412  -2.424  1.00  0.00           H  
HETATM  108  H54 UNL     1      10.684   5.556  -0.154  1.00  0.00           H  
HETATM  109  H55 UNL     1      11.349   4.847  -1.731  1.00  0.00           H  
HETATM  110  H56 UNL     1      11.464   3.953  -0.207  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   58
CONECT    5    6    6   59
CONECT    6    7   43
CONECT    7    8   44   44
CONECT    8    9   60
CONECT    9   10   10   43
CONECT   10   11   38
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   61
CONECT   14   15   16   16
CONECT   15   62   63   64
CONECT   16   17   65
CONECT   17   18   18   37
CONECT   18   19
CONECT   19   20   66
CONECT   20   21   21   37
CONECT   21   22   32
CONECT   22   23   67   68
CONECT   23   24   24   69
CONECT   24   25   26
CONECT   25   70   71   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   29   77
CONECT   29   30   31
CONECT   30   78   79   80
CONECT   31   81   82   83
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   84   85   86
CONECT   35   36   87
CONECT   36   37   37   88
CONECT   38   39   40   40
CONECT   39   89
CONECT   40   41   42
CONECT   41   90   91   92
CONECT   42   43   43   93
CONECT   44   45
CONECT   45   46   94   95
CONECT   46   47   47   96
CONECT   47   48   49
CONECT   48   97   98   99
CONECT   49   50  100  101
CONECT   50   51  102  103
CONECT   51   52   52  104
CONECT   52   53   54
CONECT   53  105  106  107
CONECT   54  108  109  110
END

HMDB0037741
     RDKit          3D
Bismurrayafoline E
110115  0  0  0  0  0  0  0  0999 V2000
    6.6672   -0.7524    3.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756   -0.6569    2.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -1.4287    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -2.3342    3.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -3.1356    3.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -3.0232    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.1292    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.2329    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -3.1644    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -3.6100   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -3.0210   -1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -3.4914   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.5623   -2.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.9275   -4.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -3.4461   -5.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773   -1.8712   -4.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -1.3902   -2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -1.9571   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.3195   -0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -0.3476   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.5772   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.5166    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020    1.5507    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199    1.1960    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445   -0.2836    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7878    2.1635    2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1512    1.9170    1.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1617    2.8832    2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8271    3.6926    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5467    3.6193    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8353    4.6610    2.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248    1.4709   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    2.4153   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850    3.3089   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1138    1.4397   -2.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    0.5205   -3.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.3850   -2.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -4.5917    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -5.0681   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813   -5.1437    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -6.2054    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -4.6718    2.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -3.6937    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -1.3080    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.3854    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    0.4211    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    0.2684   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5476   -0.7084   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    1.0557   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088    1.9056   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    2.6633   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    3.9686   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3174    4.7663   -1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8186    4.6519   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -0.2824    4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.1964    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -1.7968    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.4099    4.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -3.8478    3.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.6732   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -4.9970   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -2.7041   -6.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -4.3602   -5.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -3.6636   -5.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.4112   -4.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.5441    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.6190    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.5167    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    2.6100    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1597   -0.7818    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0310   -0.4338    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -0.7509    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    3.1877    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9320    2.0552    3.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0939    1.9744    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4775    0.9141    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3792    2.9538    3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2007    4.3002   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4658    3.8017   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7410    2.5799   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8045    4.5430    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0721    4.4885    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256    5.7192    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4244    4.1026   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372    3.8710   -2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166    2.7736   -2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383    2.1380   -3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    0.5006   -4.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -4.6827   -1.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -5.8612    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -6.4007    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -7.0921    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -5.0757    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.3337   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -0.8769   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    1.1550    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -1.7148   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.2918   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -0.8479   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508    0.3133   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    1.6959    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151    2.6246   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    1.2891   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453    2.0760   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    4.5995   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    5.8379   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    4.4120   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843    5.5565   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495    4.8474   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.9530   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 35 36  1  0
 36 37  2  0
 10 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
  7 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
 44  3  1  0
 43  6  1  0
 43  9  1  0
 18 11  1  0
 37 20  1  0
 37 17  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  8 60  1  0
 13 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 19 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 48 97  1  0
 48 98  1  0
 48 99  1  0
 49100  1  0
 49101  1  0
 50102  1  0
 50103  1  0
 51104  1  0
 53105  1  0
 53106  1  0
 53107  1  0
 54108  1  0
 54109  1  0
 54110  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₈H₅₆N₂O₄

Average Molecular Weight

724.9692

Monoisotopic Molecular Weight

724.42400829

IUPAC Name

8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl}-7-methoxy-3-methyl-9H-carbazol-2-ol

Traditional Name

8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl}-7-methoxy-3-methyl-9H-carbazol-2-ol

CAS Registry Number

252350-80-4

SMILES

COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30-18+

InChI Key

OUSUKIXJVMBEMB-YAGSLNJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Aromatic monoterpenoid
Hydroxyindole
Monoterpenoid
Indole
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Ether
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen 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

Cell membrane (HMDB: HMDB0037741)

Cellular substructure

Membrane (HMDB: HMDB0037741)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037741)

Source

Exogenous

Food

Food (HMDB: HMDB0037741)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037741)

Not Available

Nutrient (HMDB: HMDB0037741)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	8.48	ALOGPS
logP	12.74	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	229.08 m³·mol⁻¹	ChemAxon
Polarizability	87.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.099	30932474
DeepCCS	[M-H]-	261.274	30932474
DeepCCS	[M-2H]-	295.285	30932474
DeepCCS	[M+Na]+	269.06	30932474
AllCCS	[M+H]+	264.4	32859911
AllCCS	[M+H-H2O]+	263.4	32859911
AllCCS	[M+NH4]+	265.3	32859911
AllCCS	[M+Na]+	265.6	32859911
AllCCS	[M-H]-	241.4	32859911
AllCCS	[M+Na-2H]-	244.1	32859911
AllCCS	[M+HCOO]-	247.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bismurrayafoline E	COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C	7314.9	Standard polar	33892256
Bismurrayafoline E	COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C	4950.5	Standard non polar	33892256
Bismurrayafoline E	COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C	5760.6	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 - Bismurrayafoline E GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-5100009300-a45ac923a6419ba0da8f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bismurrayafoline E GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	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 - Bismurrayafoline E 10V, Positive-QTOF	splash10-004i-0200005900-bd09d75d6d0cb9a7ac69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 20V, Positive-QTOF	splash10-0629-2500029200-ef4c6a2493a701775acf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 40V, Positive-QTOF	splash10-014i-9300027100-6242a698320f99b36afd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 10V, Negative-QTOF	splash10-00di-0000000900-8168b1397ee21f5344d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 20V, Negative-QTOF	splash10-00di-0003012900-9d5e660b0207443bf78a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 40V, Negative-QTOF	splash10-076s-1006069200-2613dbffe386658a912b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 10V, Negative-QTOF	splash10-00di-0000000900-6023da70e40c27b71d94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 20V, Negative-QTOF	splash10-00di-0000053900-b7b1cdb89341ab976d59	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 40V, Negative-QTOF	splash10-00bi-0000019100-b602bef19c238d24e388	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 10V, Positive-QTOF	splash10-004i-0000005900-c11e734b708488b025f3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 20V, Positive-QTOF	splash10-0v0r-1000249000-aad2d76f415a30dc8b6d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bismurrayafoline E 40V, Positive-QTOF	splash10-001i-6400296100-f351031ca009e5ace1b2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016872

KNApSAcK ID

C00026892

Chemspider ID

30777204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101150699

PDB ID

Not Available

ChEBI ID

176300

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 Bismurrayafoline E (HMDB0037741)

MOL for HMDB0037741 (Bismurrayafoline E)

3D MOL for HMDB0037741 (Bismurrayafoline E)

3D SDF for HMDB0037741 (Bismurrayafoline E)

3D-SDF for HMDB0037741 (Bismurrayafoline E)

PDB for HMDB0037741 (Bismurrayafoline E)

3D PDB for HMDB0037741 (Bismurrayafoline E)

SMILES for HMDB0037741 (Bismurrayafoline E)

INCHI for HMDB0037741 (Bismurrayafoline E)

Structure for HMDB0037741 (Bismurrayafoline E)

3D Structure for HMDB0037741 (Bismurrayafoline E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra