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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:21 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038673

Secondary Accession Numbers

HMDB38673

Metabolite Identification

Common Name

Lyciumin B

Description

Lyciumin B is a weakly acidic compound (based on its pKa). Outside of the human body, lyciumin b has been detected, but not quantified in, a few different foods, such as coffee and coffee products, herbs and spices, and tea. This could make lyciumin b a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241210272D          

 65 71  0  0  0  0            999 V2000
    0.9406   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -4.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -4.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -2.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -2.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217   -0.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -1.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -0.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    0.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    3.5103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    1.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8493    3.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7046    2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5735    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3695    4.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    4.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 65  1  0  0  0  0
 43 44  1  0  0  0  0
 44 60  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 55  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 60 61  1  0  0  0  0
 60 65  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0038673
     RDKit          3D
Lyciumin B
117123  0  0  0  0  0  0  0  0999 V2000
   -4.1601    3.7564   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    3.1079    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    4.1575    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    2.0289    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    2.6963    1.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.2848    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.2739    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9471    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.0564    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.0051    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.0315    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.0905    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    0.8731    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    2.2450    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.6821    3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.9883    2.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    4.4474    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    5.6919    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    5.8336   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    4.7689   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    3.5237   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    3.3489    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.2712    0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.6502   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.7494   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -2.9467   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -3.7860    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -4.9370    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -4.4139   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -2.9541   -0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.9293   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -0.7150   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.1561   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -2.7409   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -1.7776    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395   -0.5037   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    0.6480    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.8956   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.1940    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.9997    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -1.2885   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -0.1944   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.0582   -3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.2357   -3.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    2.1606   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.9236   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    0.7339   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.4876   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -2.7021   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -3.8715   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -4.8763   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -3.9251    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.9740   -2.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416   -2.6219   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -3.2042   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -1.5924   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8872   -1.2741   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5693   -2.4393   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693   -1.9944    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -1.1004    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.5363    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5319    0.3414    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.8623    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.2967    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.0831    3.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    4.3928   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.9292   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    4.3616   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    2.7100    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    5.0012    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.7637    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    4.6276    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.3065    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    3.6239    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.3888    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    1.8916    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    0.6256   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.7841    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.2964    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.0620    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    4.5889    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    6.5186    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    6.8135   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    4.8582   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    2.6493   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.8801    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -3.5325   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -3.1836    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -4.1579    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -5.1898    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -5.7860   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -4.8524   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -4.5312   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -2.8865   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.8941    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615   -3.7490   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210272D          

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M  END
> <DATABASE_ID>
HMDB0038673

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)

> <INCHI_KEY>
BWRVBFMWWHWLBW-UHFFFAOYSA-N

> <FORMULA>
C44H52N10O11

> <MOLECULAR_WEIGHT>
896.9441

> <EXACT_MASS>
896.381702556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
89.78583153915443

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-1.7058901673333335

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.381917316151176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.617383420486857

> <JCHEM_POLAR_SURFACE_AREA>
302.2599999999999

> <JCHEM_REFRACTIVITY>
227.655

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038673
     RDKit          3D
Lyciumin B
117123  0  0  0  0  0  0  0  0999 V2000
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    1.1182   -1.0315    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.756  -3.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.406  -4.255   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.945  -3.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.945  -1.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.406  -1.148   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.756  -1.958   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.188  -7.633   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.539  -6.823   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.891  -7.633   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.187  -4.796   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.836  -3.985   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.026  -5.336   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.539  -5.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.053  -5.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.243  -3.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.053  -2.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.243  -1.418   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.108   0.068   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.756   0.879   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.136   0.879   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.675  -0.472   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       9.187  -1.688   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.836  -2.364   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.486  -1.688   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.134  -2.364   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.890  -1.688   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.539  -0.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.539   0.609   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.187   1.419   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.836   0.609   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.836  -0.878   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.486   1.419   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.134   0.609   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.783   1.419   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.783   3.040   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.836   3.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.486   3.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.134   3.715   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -2.161   2.229   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.675   2.229   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.812   2.905   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.082   4.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.001   5.202   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.271   6.553   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -2.161   4.932   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.972   3.580   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.593   3.580   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.404   2.229   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.890   2.634   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.026   4.120   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -5.674   4.797   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.485   6.147   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.674   7.498   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      -9.052   7.363   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -7.972   6.147   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.782   4.797   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.404   5.067   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.539   6.688   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.890   7.498   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.487   6.688   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.296   7.633   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.513   7.498   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.053   6.418   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.243   5.337   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.026   5.472   0.000  0.00  0.00           C+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   17                                                  
CONECT    7    8                                                            
CONECT    8    7    9   13                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    6   16   18                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   11   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   22   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   18   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40   46                                                       
CONECT   40   20   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   65                                                  
CONECT   43   42   44                                                       
CONECT   44   43   60                                                       
CONECT   45   46                                                            
CONECT   46   39   45   47                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   47   50   52                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52                                                            
CONECT   54   55   58                                                       
CONECT   55   52   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   54   57   59                                                  
CONECT   59   58                                                            
CONECT   60   44   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   42   60   64                                                  
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

COMPND    HMDB0038673
HETATM    1  C1  UNL     1      -4.160   3.756  -0.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.854   3.108   0.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.989   4.158   1.826  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.876   2.029   1.259  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.652   2.696   1.622  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.322   2.285   1.386  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.490   3.274   1.403  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.796   0.947   1.139  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.626   1.056   0.739  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.504   0.005   1.085  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.118  -1.032   1.713  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.925   0.090   0.708  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.708   0.873   1.780  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.234   2.245   1.963  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.496   2.682   3.042  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.243   3.988   2.925  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.801   4.447   1.777  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.847   5.692   1.189  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.517   5.834  -0.002  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.129   4.769  -0.605  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.088   3.524  -0.024  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.424   3.349   1.174  1.00  0.00           C  
HETATM   23  N4  UNL     1       3.468  -1.271   0.672  1.00  0.00           N  
HETATM   24  C18 UNL     1       4.247  -1.650  -0.454  1.00  0.00           C  
HETATM   25  O3  UNL     1       4.411  -0.749  -1.356  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.828  -2.947  -0.603  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.793  -3.786   0.650  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.725  -4.937   0.262  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.561  -4.414  -0.903  1.00  0.00           C  
HETATM   30  N5  UNL     1       6.267  -2.954  -0.887  1.00  0.00           N  
HETATM   31  C23 UNL     1       7.184  -1.929  -1.077  1.00  0.00           C  
HETATM   32  O4  UNL     1       6.831  -0.715  -1.037  1.00  0.00           O  
HETATM   33  C24 UNL     1       8.627  -2.156  -1.340  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.283  -2.741  -0.127  1.00  0.00           C  
HETATM   35  C26 UNL     1      10.369  -1.778   0.269  1.00  0.00           C  
HETATM   36  C27 UNL     1       9.940  -0.504  -0.411  1.00  0.00           C  
HETATM   37  O5  UNL     1      10.151   0.648   0.043  1.00  0.00           O  
HETATM   38  N6  UNL     1       9.284  -0.896  -1.607  1.00  0.00           N  
HETATM   39  N7  UNL     1      -1.504   0.194   0.059  1.00  0.00           N  
HETATM   40  C28 UNL     1      -2.076  -1.000   0.117  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.577  -1.289  -1.139  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.277  -0.194  -1.980  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.537   0.058  -3.327  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.114   1.236  -3.876  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.440   2.161  -3.108  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.177   1.924  -1.772  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.601   0.734  -1.213  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.307  -2.488  -1.632  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.687  -2.702  -1.060  1.00  0.00           C  
HETATM   50  C38 UNL     1      -4.612  -3.872  -0.110  1.00  0.00           C  
HETATM   51  O6  UNL     1      -5.361  -4.876  -0.317  1.00  0.00           O  
HETATM   52  O7  UNL     1      -3.781  -3.925   0.972  1.00  0.00           O  
HETATM   53  N8  UNL     1      -5.681  -2.974  -2.086  1.00  0.00           N  
HETATM   54  C39 UNL     1      -7.042  -2.622  -1.796  1.00  0.00           C  
HETATM   55  O8  UNL     1      -7.962  -3.204  -2.413  1.00  0.00           O  
HETATM   56  C40 UNL     1      -7.399  -1.592  -0.789  1.00  0.00           C  
HETATM   57  C41 UNL     1      -8.887  -1.274  -0.902  1.00  0.00           C  
HETATM   58  O9  UNL     1      -9.569  -2.439  -0.578  1.00  0.00           O  
HETATM   59  N9  UNL     1      -7.169  -1.994   0.569  1.00  0.00           N  
HETATM   60  C42 UNL     1      -6.830  -1.100   1.635  1.00  0.00           C  
HETATM   61  O10 UNL     1      -6.784  -1.536   2.817  1.00  0.00           O  
HETATM   62  C43 UNL     1      -6.532   0.341   1.359  1.00  0.00           C  
HETATM   63  N10 UNL     1      -5.794   0.862   2.495  1.00  0.00           N  
HETATM   64  C44 UNL     1      -4.461   1.297   2.435  1.00  0.00           C  
HETATM   65  O11 UNL     1      -3.682   1.083   3.391  1.00  0.00           O  
HETATM   66  H1  UNL     1      -3.326   4.393  -0.117  1.00  0.00           H  
HETATM   67  H2  UNL     1      -3.791   2.929  -1.088  1.00  0.00           H  
HETATM   68  H3  UNL     1      -4.938   4.362  -0.970  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.790   2.710   0.396  1.00  0.00           H  
HETATM   70  H5  UNL     1      -4.260   5.001   1.669  1.00  0.00           H  
HETATM   71  H6  UNL     1      -4.732   3.764   2.855  1.00  0.00           H  
HETATM   72  H7  UNL     1      -5.990   4.628   1.864  1.00  0.00           H  
HETATM   73  H8  UNL     1      -3.823   1.306   0.457  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.832   3.624   2.138  1.00  0.00           H  
HETATM   75  H10 UNL     1      -0.701   0.389   2.085  1.00  0.00           H  
HETATM   76  H11 UNL     1       0.956   1.892   0.232  1.00  0.00           H  
HETATM   77  H12 UNL     1       3.111   0.626  -0.231  1.00  0.00           H  
HETATM   78  H13 UNL     1       4.776   0.784   1.498  1.00  0.00           H  
HETATM   79  H14 UNL     1       3.628   0.296   2.749  1.00  0.00           H  
HETATM   80  H15 UNL     1       2.161   2.062   3.876  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.712   4.589   3.577  1.00  0.00           H  
HETATM   82  H17 UNL     1       2.371   6.519   1.662  1.00  0.00           H  
HETATM   83  H18 UNL     1       3.571   6.813  -0.491  1.00  0.00           H  
HETATM   84  H19 UNL     1       4.666   4.858  -1.556  1.00  0.00           H  
HETATM   85  H20 UNL     1       4.565   2.649  -0.474  1.00  0.00           H  
HETATM   86  H21 UNL     1       3.247  -1.880   1.481  1.00  0.00           H  
HETATM   87  H22 UNL     1       4.397  -3.532  -1.475  1.00  0.00           H  
HETATM   88  H23 UNL     1       5.251  -3.184   1.453  1.00  0.00           H  
HETATM   89  H24 UNL     1       3.792  -4.158   0.898  1.00  0.00           H  
HETATM   90  H25 UNL     1       6.377  -5.190   1.119  1.00  0.00           H  
HETATM   91  H26 UNL     1       5.065  -5.786  -0.049  1.00  0.00           H  
HETATM   92  H27 UNL     1       6.160  -4.852  -1.824  1.00  0.00           H  
HETATM   93  H28 UNL     1       7.624  -4.531  -0.729  1.00  0.00           H  
HETATM   94  H29 UNL     1       8.783  -2.886  -2.165  1.00  0.00           H  
HETATM   95  H30 UNL     1       8.549  -2.894   0.705  1.00  0.00           H  
HETATM   96  H31 UNL     1       9.762  -3.749  -0.327  1.00  0.00           H  
HETATM   97  H32 UNL     1      10.453  -1.645   1.365  1.00  0.00           H  
HETATM   98  H33 UNL     1      11.317  -2.131  -0.194  1.00  0.00           H  
HETATM   99  H34 UNL     1       9.285  -0.365  -2.496  1.00  0.00           H  
HETATM  100  H35 UNL     1      -2.171  -1.709   1.028  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.058  -0.663  -3.908  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.319   1.432  -4.937  1.00  0.00           H  
HETATM  103  H38 UNL     1      -1.108   3.091  -3.549  1.00  0.00           H  
HETATM  104  H39 UNL     1      -0.669   2.631  -1.162  1.00  0.00           H  
HETATM  105  H40 UNL     1      -2.799  -3.458  -1.608  1.00  0.00           H  
HETATM  106  H41 UNL     1      -3.499  -2.350  -2.740  1.00  0.00           H  
HETATM  107  H42 UNL     1      -4.983  -1.816  -0.441  1.00  0.00           H  
HETATM  108  H43 UNL     1      -3.888  -3.223   1.700  1.00  0.00           H  
HETATM  109  H44 UNL     1      -5.385  -3.414  -3.001  1.00  0.00           H  
HETATM  110  H45 UNL     1      -6.834  -0.683  -1.081  1.00  0.00           H  
HETATM  111  H46 UNL     1      -9.090  -1.009  -1.955  1.00  0.00           H  
HETATM  112  H47 UNL     1      -9.106  -0.427  -0.211  1.00  0.00           H  
HETATM  113  H48 UNL     1     -10.170  -2.693  -1.323  1.00  0.00           H  
HETATM  114  H49 UNL     1      -7.259  -3.032   0.795  1.00  0.00           H  
HETATM  115  H50 UNL     1      -7.455   0.874   1.153  1.00  0.00           H  
HETATM  116  H51 UNL     1      -5.929   0.331   0.429  1.00  0.00           H  
HETATM  117  H52 UNL     1      -6.319   0.903   3.400  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   69
CONECT    3   70   71   72
CONECT    4    5   64   73
CONECT    5    6   74
CONECT    6    7    7    8
CONECT    8    9   39   75
CONECT    9   10   76
CONECT   10   11   11   12
CONECT   12   13   23   77
CONECT   13   14   78   79
CONECT   14   15   15   22
CONECT   15   16   80
CONECT   16   17   81
CONECT   17   18   18   22
CONECT   18   19   82
CONECT   19   20   20   83
CONECT   20   21   84
CONECT   21   22   22   85
CONECT   23   24   86
CONECT   24   25   25   26
CONECT   26   27   30   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   38   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   37   38
CONECT   38   99
CONECT   39   40   47
CONECT   40   41   41  100
CONECT   41   42   48
CONECT   42   43   43   47
CONECT   43   44  101
CONECT   44   45   45  102
CONECT   45   46  103
CONECT   46   47   47  104
CONECT   48   49  105  106
CONECT   49   50   53  107
CONECT   50   51   51   52
CONECT   52  108
CONECT   53   54  109
CONECT   54   55   55   56
CONECT   56   57   59  110
CONECT   57   58  111  112
CONECT   58  113
CONECT   59   60  114
CONECT   60   61   61   62
CONECT   62   63  115  116
CONECT   63   64  117
CONECT   64   65   65
END

HMDB0038673
     RDKit          3D
Lyciumin B
117123  0  0  0  0  0  0  0  0999 V2000
   -4.1601    3.7564   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    3.1079    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    4.1575    1.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    2.0289    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    2.6963    1.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    2.2848    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    3.2739    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.9471    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263    1.0564    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.0051    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -1.0315    1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    0.0905    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084    0.8731    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341    2.2450    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    2.6821    3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    3.9883    2.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    4.4474    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    5.6919    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    5.8336   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    4.7689   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    3.5237   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    3.3489    1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.2712    0.6724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.6502   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -0.7494   -1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -2.9467   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -3.7860    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -4.9370    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -4.4139   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -2.9541   -0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -1.9293   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -0.7150   -1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.1561   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2825   -2.7409   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -1.7776    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395   -0.5037   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1512    0.6480    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.8956   -1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.1940    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -0.9997    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -1.2885   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774   -0.1944   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5373    0.0582   -3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    1.2357   -3.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    2.1606   -3.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769    1.9236   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    0.7339   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067   -2.4876   -1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -2.7021   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -3.8715   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -4.8763   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -3.9251    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807   -2.9740   -2.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0416   -2.6219   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -3.2042   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3987   -1.5924   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8872   -1.2741   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5693   -2.4393   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1693   -1.9944    0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8305   -1.1004    1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7844   -1.5363    2.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5319    0.3414    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7945    0.8623    2.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    1.2967    2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.0831    3.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    4.3928   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.9292   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9385    4.3616   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900    2.7100    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    5.0012    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.7637    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904    4.6276    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    1.3065    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    3.6239    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.3888    2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    1.8916    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    0.6256   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.7841    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.2964    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    2.0620    3.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    4.5889    3.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    6.5186    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    6.8135   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    4.8582   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    2.6493   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -1.8801    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -3.5325   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -3.1836    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -4.1579    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3771   -5.1898    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -5.7860   -0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   -4.8524   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6243   -4.5312   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7833   -2.8865   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5493   -2.8941    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615   -3.7490   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4529   -1.6453    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168   -2.1305   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850   -0.3645   -2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -1.7091    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.6633   -3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.4325   -4.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075    3.0915   -3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.6306   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -3.4585   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -2.3499   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -1.8163   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -3.2225    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -3.4138   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337   -0.6826   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0898   -1.0092   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1057   -0.4273   -0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1700   -2.6928   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2593   -3.0322    0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4552    0.8743    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    0.3308    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192    0.9032    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,6,9,12-Tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(1H-indol-3-yl)propylidene]amino}-11-(hydroxymethyl)-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylate	Generator

Chemical Formula

C₄₄H₅₂N₁₀O₁₁

Average Molecular Weight

896.9441

Monoisotopic Molecular Weight

896.381702556

IUPAC Name

11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

Traditional Name

11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

CAS Registry Number

125756-66-3

SMILES

CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1

InChI Identifier

InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)

InChI Key

BWRVBFMWWHWLBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrroline carboxylic acid or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Pyrroline
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactim
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Organoheterocyclic compound
Azacycle
Carboximidic acid
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038673)
Cytoplasm (HMDB: HMDB0038673)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038673)

Source

Exogenous

Food

Food (HMDB: HMDB0038673)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038673)
Coffea (HMDB: HMDB0038673)

Not Available

Nutrient (HMDB: HMDB0038673)

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	0.041 g/L	ALOGPS
logP	0.99	ALOGPS
logP	-1.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	227.66 m³·mol⁻¹	ChemAxon
Polarizability	89.79 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	304.973	30932474
DeepCCS	[M-H]-	303.077	30932474
DeepCCS	[M-2H]-	336.473	30932474
DeepCCS	[M+Na]+	310.813	30932474
AllCCS	[M+H]+	280.7	32859911
AllCCS	[M+H-H2O]+	281.1	32859911
AllCCS	[M+NH4]+	280.3	32859911
AllCCS	[M+Na]+	280.2	32859911
AllCCS	[M-H]-	247.8	32859911
AllCCS	[M+Na-2H]-	252.6	32859911
AllCCS	[M+HCOO]-	257.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyciumin B	CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1	7723.9	Standard polar	33892256
Lyciumin B	CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1	5984.4	Standard non polar	33892256
Lyciumin B	CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1	8207.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 10V, Positive-QTOF	splash10-0ufr-0101472190-7291a6e33c4a50585853	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 20V, Positive-QTOF	splash10-0kai-5422950000-0c759aaa679346413646	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 40V, Positive-QTOF	splash10-053s-7943010000-2fb1570b42503647d028	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 10V, Negative-QTOF	splash10-00mk-0000100190-cad718cdf0675fd56f3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 20V, Negative-QTOF	splash10-002b-4110200390-683150fdd98356db85d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 40V, Negative-QTOF	splash10-0l6u-9322024100-fc9c727d25f6e9f24af0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 10V, Negative-QTOF	splash10-0002-0000000190-0d1a6cca61a9e49753a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 20V, Negative-QTOF	splash10-001i-4141119570-7d96c0fbb8a750d4ea1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 40V, Negative-QTOF	splash10-0006-9420101000-61bcbd15eab83d11af9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 10V, Positive-QTOF	splash10-0002-0001000090-7cd0afab0aaf97a329f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 20V, Positive-QTOF	splash10-001j-4300001390-b7177b89e4d996b28460	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin B 40V, Positive-QTOF	splash10-00di-9200210040-89783b8b1483ebfafb25	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB018073

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

14430292

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 Lyciumin B (HMDB0038673)

MOL for HMDB0038673 (Lyciumin B)

3D MOL for HMDB0038673 (Lyciumin B)

3D SDF for HMDB0038673 (Lyciumin B)

3D-SDF for HMDB0038673 (Lyciumin B)

PDB for HMDB0038673 (Lyciumin B)

3D PDB for HMDB0038673 (Lyciumin B)

SMILES for HMDB0038673 (Lyciumin B)

INCHI for HMDB0038673 (Lyciumin B)

Structure for HMDB0038673 (Lyciumin B)

3D Structure for HMDB0038673 (Lyciumin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra