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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:18 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040696

Secondary Accession Numbers

HMDB40696

Metabolite Identification

Common Name

Lyciumin C

Description

Lyciumin C belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Lyciumin C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, lyciumin C 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 C a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 09121202162D          

 70 76  0  0  0  0            999 V2000
    0.9627   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -2.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -2.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    0.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -0.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -1.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    0.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    1.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    3.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    2.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    2.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    4.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    3.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    3.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111    2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7043    3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605    4.1236    0.0000 O   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 25  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 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 57  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  2  0  0  0  0
 50 51  2  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 62  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 66  1  0  0  0  0
 65 66  1  0  0  0  0
 65 69  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
M  END

HMDB0040696
     RDKit          3D
Lyciumin C
127133  0  0  0  0  0  0  0  0999 V2000
   -1.5943    2.0672   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.0645   -2.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542    0.1187   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    1.7537   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.9818    0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    0.3452    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    1.0040    2.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.9599    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.0402    0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.5496    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.0164    1.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.6308   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.0131   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -2.1150   -1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.9694   -3.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295   -2.0997   -3.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -2.3744   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   -2.4993   -3.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   -2.5211   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -2.3920   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.0455    0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.4048   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378    2.0231   -0.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111    2.1857    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    3.1600    1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.2138    2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    1.3086    2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    1.4159    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9667    0.8269    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892    0.1573    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4067    0.9422   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    2.3595   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    2.3994   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6641    1.0283   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9101    0.7529   -1.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912    0.1699   -0.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589   -2.1168    0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -2.3076   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -3.4823    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -4.0155    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   -5.1672    2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -5.4119    3.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -4.5458    3.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252   -3.4175    2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -3.1364    1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -4.1520   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -3.3665   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -4.3689   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0362   -4.5806    0.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690   -5.1067   -1.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1404   -2.6547    0.8937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573   -1.2855    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.8018    1.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -0.2457    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5857   -0.7976    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -1.7076    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588    0.4027   -0.3826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3874    1.5201   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    1.2992   -2.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    2.8347   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7841    3.4722    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    3.6635    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    2.8873    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5041    3.1646    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7793    4.2282   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511    5.0217   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4907    4.7264   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    3.2445   -0.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.9861   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    3.9000   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.7317   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    1.4523   -4.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    2.6268   -3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    0.4577   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552    0.2196   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -0.9169   -2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    0.4905   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    2.1425   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.9244    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.9799    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -1.4997   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -0.0005   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035   -2.4320   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.6480    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -1.7505   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9855   -1.9790   -4.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057   -1.7240   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -2.7440   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 09121202162D          

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M  END
> <DATABASE_ID>
HMDB0040696

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)

> <INCHI_KEY>
JJVYOOBAXDVVNT-UHFFFAOYSA-N

> <FORMULA>
C49H57N9O12

> <MOLECULAR_WEIGHT>
964.03

> <EXACT_MASS>
963.412668333

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
95.65326364382105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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>
1.64

> <JCHEM_LOGP>
0.11687312799999976

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.446961705317896

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6196462945916723

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583315868517674

> <JCHEM_POLAR_SURFACE_AREA>
306.69999999999993

> <JCHEM_REFRACTIVITY>
247.66230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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

$$$$

HMDB0040696
     RDKit          3D
Lyciumin C
127133  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       1.797  -3.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.386  -4.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.898  -3.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.898  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.386  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.797  -1.924   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.234  -7.697   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.645  -6.927   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.928  -7.697   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.366  -4.747   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.954  -3.977   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.184  -5.388   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.645  -5.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.106  -5.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.207  -3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.234  -2.693   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.207  -1.411   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.079   0.129   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.797   0.899   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.129   0.899   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.641  -0.385   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.060  -1.667   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.648  -0.898   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.366  -1.667   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.954  -2.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.671  -1.667   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.260  -2.437   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.954  -0.898   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.954   0.771   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.366   1.539   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.648   0.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.060   1.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.162   3.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.879   3.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.238   4.234   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.879   5.260   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.162   5.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.803   4.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.671   1.539   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.260   0.771   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.849   1.539   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.849   3.079   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.954   3.849   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.671   3.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.260   3.849   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -2.309   2.309   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.641   2.309   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.129   3.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.540   4.491   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.540   5.773   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.694   6.415   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.694   3.849   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.720   4.491   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.720   5.773   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.875   6.415   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.309   5.132   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.078   3.720   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.618   3.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.388   2.309   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.056   2.694   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.184   4.234   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -5.773   4.875   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      -6.542   6.286   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.645   7.697   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0      -9.237   7.441   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -8.082   6.286   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.981   4.875   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.520   5.260   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.648   6.799   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -12.060   7.697   0.000  0.00  0.00           O+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   25                                                  
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   41                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   11   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   33   37                                                       
CONECT   39   29   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   18   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   39   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47   57                                                       
CONECT   47   20   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50   54                                                       
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   51   53   55                                                  
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   46   56   58                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   58   61   63                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63                                                            
CONECT   65   66   69                                                       
CONECT   66   63   65   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   65   68   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

COMPND    HMDB0040696
HETATM    1  C1  UNL     1      -1.594   2.067  -3.572  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.657   1.065  -2.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.454   0.119  -2.628  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.598   1.754  -1.102  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.736   0.982   0.077  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.938   0.345   1.015  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.775   1.004   2.131  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.238  -0.960   0.988  1.00  0.00           C  
HETATM    9  N2  UNL     1       0.929  -1.040   0.159  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.201  -0.550   0.539  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.331  -0.016   1.660  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.418  -0.631  -0.345  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.686  -2.013  -0.797  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.888  -2.115  -1.655  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.863  -1.969  -3.022  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.029  -2.100  -3.748  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.241  -2.374  -3.155  1.00  0.00           C  
HETATM   18  O3  UNL     1       8.400  -2.499  -3.912  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.274  -2.521  -1.788  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.126  -2.392  -1.077  1.00  0.00           C  
HETATM   21  N3  UNL     1       4.534   0.045   0.289  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.717   1.405  -0.006  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.938   2.023  -0.795  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.811   2.186   0.577  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.268   3.160   1.631  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.181   2.214   2.832  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.363   1.309   2.687  1.00  0.00           C  
HETATM   28  N4  UNL     1       6.774   1.416   1.315  1.00  0.00           N  
HETATM   29  C21 UNL     1       7.967   0.827   0.772  1.00  0.00           C  
HETATM   30  O5  UNL     1       8.689   0.157   1.558  1.00  0.00           O  
HETATM   31  C22 UNL     1       8.407   0.942  -0.623  1.00  0.00           C  
HETATM   32  C23 UNL     1       8.749   2.360  -0.957  1.00  0.00           C  
HETATM   33  C24 UNL     1      10.154   2.399  -1.461  1.00  0.00           C  
HETATM   34  C25 UNL     1      10.664   1.028  -1.210  1.00  0.00           C  
HETATM   35  O6  UNL     1      11.910   0.753  -1.294  1.00  0.00           O  
HETATM   36  N5  UNL     1       9.591   0.170  -0.889  1.00  0.00           N  
HETATM   37  N6  UNL     1      -1.159  -2.117   0.844  1.00  0.00           N  
HETATM   38  C26 UNL     1      -2.089  -2.308  -0.102  1.00  0.00           C  
HETATM   39  C27 UNL     1      -2.732  -3.482   0.207  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.157  -4.016   1.386  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.406  -5.167   2.134  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.638  -5.412   3.273  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.654  -4.546   3.661  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.425  -3.417   2.910  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.172  -3.136   1.762  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.884  -4.152  -0.500  1.00  0.00           C  
HETATM   47  C35 UNL     1      -5.203  -3.367  -0.329  1.00  0.00           C  
HETATM   48  C36 UNL     1      -6.267  -4.369  -0.459  1.00  0.00           C  
HETATM   49  O7  UNL     1      -7.036  -4.581   0.502  1.00  0.00           O  
HETATM   50  O8  UNL     1      -6.469  -5.107  -1.610  1.00  0.00           O  
HETATM   51  N7  UNL     1      -5.140  -2.655   0.894  1.00  0.00           N  
HETATM   52  C37 UNL     1      -5.157  -1.285   1.202  1.00  0.00           C  
HETATM   53  O9  UNL     1      -4.155  -0.802   1.874  1.00  0.00           O  
HETATM   54  C38 UNL     1      -6.161  -0.246   0.884  1.00  0.00           C  
HETATM   55  C39 UNL     1      -7.586  -0.798   1.110  1.00  0.00           C  
HETATM   56  O10 UNL     1      -7.928  -1.708   0.111  1.00  0.00           O  
HETATM   57  N8  UNL     1      -6.059   0.403  -0.383  1.00  0.00           N  
HETATM   58  C40 UNL     1      -5.387   1.520  -0.874  1.00  0.00           C  
HETATM   59  O11 UNL     1      -4.975   1.299  -2.118  1.00  0.00           O  
HETATM   60  C41 UNL     1      -5.018   2.835  -0.431  1.00  0.00           C  
HETATM   61  C42 UNL     1      -5.784   3.472   0.717  1.00  0.00           C  
HETATM   62  C43 UNL     1      -7.199   3.663   0.420  1.00  0.00           C  
HETATM   63  C44 UNL     1      -8.223   2.887   0.870  1.00  0.00           C  
HETATM   64  C45 UNL     1      -9.504   3.165   0.464  1.00  0.00           C  
HETATM   65  C46 UNL     1      -9.779   4.228  -0.399  1.00  0.00           C  
HETATM   66  C47 UNL     1      -8.751   5.022  -0.858  1.00  0.00           C  
HETATM   67  C48 UNL     1      -7.491   4.726  -0.443  1.00  0.00           C  
HETATM   68  N9  UNL     1      -3.642   3.245  -0.375  1.00  0.00           N  
HETATM   69  C49 UNL     1      -2.481   2.986  -1.069  1.00  0.00           C  
HETATM   70  O12 UNL     1      -1.981   3.900  -1.850  1.00  0.00           O  
HETATM   71  H1  UNL     1      -0.754   2.732  -3.426  1.00  0.00           H  
HETATM   72  H2  UNL     1      -1.380   1.452  -4.480  1.00  0.00           H  
HETATM   73  H3  UNL     1      -2.535   2.627  -3.691  1.00  0.00           H  
HETATM   74  H4  UNL     1      -2.539   0.458  -2.526  1.00  0.00           H  
HETATM   75  H5  UNL     1      -0.155   0.220  -3.704  1.00  0.00           H  
HETATM   76  H6  UNL     1      -0.672  -0.917  -2.445  1.00  0.00           H  
HETATM   77  H7  UNL     1       0.398   0.491  -2.032  1.00  0.00           H  
HETATM   78  H8  UNL     1      -0.500   2.143  -1.088  1.00  0.00           H  
HETATM   79  H9  UNL     1      -2.856   0.924   0.308  1.00  0.00           H  
HETATM   80  H10 UNL     1       0.233  -0.980   2.033  1.00  0.00           H  
HETATM   81  H11 UNL     1       0.852  -1.500  -0.759  1.00  0.00           H  
HETATM   82  H12 UNL     1       3.129  -0.000  -1.239  1.00  0.00           H  
HETATM   83  H13 UNL     1       2.803  -2.432  -1.340  1.00  0.00           H  
HETATM   84  H14 UNL     1       3.891  -2.648   0.108  1.00  0.00           H  
HETATM   85  H15 UNL     1       3.913  -1.750  -3.510  1.00  0.00           H  
HETATM   86  H16 UNL     1       5.986  -1.979  -4.825  1.00  0.00           H  
HETATM   87  H17 UNL     1       9.006  -1.724  -4.128  1.00  0.00           H  
HETATM   88  H18 UNL     1       8.236  -2.744  -1.309  1.00  0.00           H  
HETATM   89  H19 UNL     1       6.134  -2.506   0.012  1.00  0.00           H  
HETATM   90  H20 UNL     1       5.140  -0.503   0.923  1.00  0.00           H  
HETATM   91  H21 UNL     1       6.303   2.805  -0.218  1.00  0.00           H  
HETATM   92  H22 UNL     1       4.300   3.583   1.355  1.00  0.00           H  
HETATM   93  H23 UNL     1       6.047   3.900   1.834  1.00  0.00           H  
HETATM   94  H24 UNL     1       5.159   2.796   3.761  1.00  0.00           H  
HETATM   95  H25 UNL     1       4.236   1.672   2.715  1.00  0.00           H  
HETATM   96  H26 UNL     1       7.190   1.616   3.386  1.00  0.00           H  
HETATM   97  H27 UNL     1       6.080   0.271   2.953  1.00  0.00           H  
HETATM   98  H28 UNL     1       7.577   0.553  -1.283  1.00  0.00           H  
HETATM   99  H29 UNL     1       8.055   2.745  -1.758  1.00  0.00           H  
HETATM  100  H30 UNL     1       8.669   2.969  -0.028  1.00  0.00           H  
HETATM  101  H31 UNL     1      10.147   2.665  -2.539  1.00  0.00           H  
HETATM  102  H32 UNL     1      10.751   3.108  -0.858  1.00  0.00           H  
HETATM  103  H33 UNL     1       9.641  -0.868  -0.848  1.00  0.00           H  
HETATM  104  H34 UNL     1      -2.304  -1.638  -1.008  1.00  0.00           H  
HETATM  105  H35 UNL     1      -3.182  -5.842   1.821  1.00  0.00           H  
HETATM  106  H36 UNL     1      -1.867  -6.314   3.820  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.068  -4.740   4.537  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.351  -2.731   3.210  1.00  0.00           H  
HETATM  109  H39 UNL     1      -4.158  -5.124   0.036  1.00  0.00           H  
HETATM  110  H40 UNL     1      -3.702  -4.499  -1.509  1.00  0.00           H  
HETATM  111  H41 UNL     1      -5.247  -2.722  -1.240  1.00  0.00           H  
HETATM  112  H42 UNL     1      -6.512  -4.548  -2.476  1.00  0.00           H  
HETATM  113  H43 UNL     1      -5.051  -3.294   1.761  1.00  0.00           H  
HETATM  114  H44 UNL     1      -6.127   0.595   1.644  1.00  0.00           H  
HETATM  115  H45 UNL     1      -8.365  -0.030   1.073  1.00  0.00           H  
HETATM  116  H46 UNL     1      -7.647  -1.256   2.127  1.00  0.00           H  
HETATM  117  H47 UNL     1      -8.764  -1.482  -0.364  1.00  0.00           H  
HETATM  118  H48 UNL     1      -6.675  -0.143  -1.127  1.00  0.00           H  
HETATM  119  H49 UNL     1      -5.515   3.552  -1.284  1.00  0.00           H  
HETATM  120  H50 UNL     1      -5.316   4.494   0.829  1.00  0.00           H  
HETATM  121  H51 UNL     1      -5.579   2.974   1.679  1.00  0.00           H  
HETATM  122  H52 UNL     1      -7.971   2.099   1.554  1.00  0.00           H  
HETATM  123  H53 UNL     1     -10.323   2.549   0.815  1.00  0.00           H  
HETATM  124  H54 UNL     1     -10.777   4.447  -0.719  1.00  0.00           H  
HETATM  125  H55 UNL     1      -8.928   5.871  -1.540  1.00  0.00           H  
HETATM  126  H56 UNL     1      -6.692   5.379  -0.827  1.00  0.00           H  
HETATM  127  H57 UNL     1      -3.482   3.998   0.419  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3    4   74
CONECT    3   75   76   77
CONECT    4    5   69   78
CONECT    5    6   79
CONECT    6    7    7    8
CONECT    8    9   37   80
CONECT    9   10   81
CONECT   10   11   11   12
CONECT   12   13   21   82
CONECT   13   14   83   84
CONECT   14   15   15   20
CONECT   15   16   85
CONECT   16   17   17   86
CONECT   17   18   19
CONECT   18   87
CONECT   19   20   20   88
CONECT   20   89
CONECT   21   22   90
CONECT   22   23   23   24
CONECT   24   25   28   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   36   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   35   36
CONECT   36  103
CONECT   37   38   45
CONECT   38   39   39  104
CONECT   39   40   46
CONECT   40   41   41   45
CONECT   41   42  105
CONECT   42   43   43  106
CONECT   43   44  107
CONECT   44   45   45  108
CONECT   46   47  109  110
CONECT   47   48   51  111
CONECT   48   49   49   50
CONECT   50  112
CONECT   51   52  113
CONECT   52   53   53   54
CONECT   54   55   57  114
CONECT   55   56  115  116
CONECT   56  117
CONECT   57   58  118
CONECT   58   59   59   60
CONECT   60   61   68  119
CONECT   61   62  120  121
CONECT   62   63   63   67
CONECT   63   64  122
CONECT   64   65   65  123
CONECT   65   66  124
CONECT   66   67   67  125
CONECT   67  126
CONECT   68   69  127
CONECT   69   70   70
END

HMDB0040696
     RDKit          3D
Lyciumin C
127133  0  0  0  0  0  0  0  0999 V2000
   -1.5943    2.0672   -3.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7750    1.0040    2.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -0.9599    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.0402    0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -0.5496    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.0164    1.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.6308   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -2.0131   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Benzyl-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-(4-hydroxyphenyl)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

C₄₉H₅₇N₉O₁₂

Average Molecular Weight

964.03

Monoisotopic Molecular Weight

963.412668333

IUPAC Name

8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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

8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-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

150394-23-3

SMILES

CC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1

InChI Identifier

InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)

InChI Key

JJVYOOBAXDVVNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides 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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040696)
Cytoplasm (HMDB: HMDB0040696)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	1.64	ALOGPS
logP	0.12	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	306.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	247.66 m³·mol⁻¹	ChemAxon
Polarizability	95.65 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]+	317.817	30932474
DeepCCS	[M-H]-	315.921	30932474
DeepCCS	[M-2H]-	349.826	30932474
DeepCCS	[M+Na]+	323.845	30932474
AllCCS	[M+H]+	292.5	32859911
AllCCS	[M+H-H2O]+	293.1	32859911
AllCCS	[M+NH4]+	292.0	32859911
AllCCS	[M+Na]+	291.8	32859911
AllCCS	[M-H]-	242.1	32859911
AllCCS	[M+Na-2H]-	247.2	32859911
AllCCS	[M+HCOO]-	252.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 10V, Positive-QTOF	splash10-01r5-0212050119-83bea9deb62303e6c530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 20V, Positive-QTOF	splash10-005c-3200090000-9a3cec487b2f92880980	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 40V, Positive-QTOF	splash10-0089-9320040000-7b4fd8606d39119e9019	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 10V, Negative-QTOF	splash10-03ec-0000010029-4cebe3a9375d482a23c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 20V, Negative-QTOF	splash10-01po-2210070289-232147356da50ed0f4b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 40V, Negative-QTOF	splash10-0006-9520080200-73f2c4b83e4d66aba006	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 10V, Positive-QTOF	splash10-03di-0000000009-44623a2416615cdb3a65	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 20V, Positive-QTOF	splash10-01q9-5210001269-39f2aff0dda623b5e961	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 40V, Positive-QTOF	splash10-00fr-9400010004-eb54bbf72fba21a9f560	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 10V, Negative-QTOF	splash10-03di-0000000019-740c763274fecbd189be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 20V, Negative-QTOF	splash10-03e9-2010000294-60bcac254e3544098d00	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin C 40V, Negative-QTOF	splash10-0006-9520010011-b054e20be9ec385c3c37	2021-09-25	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

FDB020498

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

85131758

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 C (HMDB0040696)

MOL for HMDB0040696 (Lyciumin C)

3D MOL for HMDB0040696 (Lyciumin C)

3D SDF for HMDB0040696 (Lyciumin C)

3D-SDF for HMDB0040696 (Lyciumin C)

PDB for HMDB0040696 (Lyciumin C)

3D PDB for HMDB0040696 (Lyciumin C)

SMILES for HMDB0040696 (Lyciumin C)

INCHI for HMDB0040696 (Lyciumin C)

Structure for HMDB0040696 (Lyciumin C)

3D Structure for HMDB0040696 (Lyciumin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra