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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:16 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038672

Secondary Accession Numbers

HMDB38672

Metabolite Identification

Common Name

Lyciumin A

Description

Lyciumin A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review a significant number of articles have been published on Lyciumin A.

Structure

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


  Mrv0541 02241210072D          

 63 68  0  0  0  0            999 V2000
    0.9618   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -2.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -0.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486    0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.8932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584   -0.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    2.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    2.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468    3.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6341    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4584    4.1223    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 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 50  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  2  0  0  0  0
 43 44  2  0  0  0  0
 44 47  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 59  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  2  0  0  0  0
M  END

HMDB0038672
     RDKit          3D
Lyciumin A
114119  0  0  0  0  0  0  0  0999 V2000
   -2.5076   -0.6053   -4.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -1.4330   -3.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.8078   -4.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -1.5725   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.3410   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.3418   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -3.4247   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.1329    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -1.4050    0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.6570   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.2834   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.9760   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -2.3711   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.6912   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -3.2955    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.5820    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415   -3.2776    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -3.5840    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -2.6755   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -2.3983   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -0.0044   -0.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.7497    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    0.6050    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.7263   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.9123   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.7422    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    3.3087    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.4496    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3972   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599    3.1921    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520    1.4342   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520    0.1426   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322    0.5497    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286    1.5730   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    2.0905    0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    1.7862   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -0.8015    1.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -0.8032    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.4269    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.1764    3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.2389    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.4147    5.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.1757    4.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.2327    2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.4215    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -0.2794    3.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.7887    2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.2988    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5233    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912    0.4538    4.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.8468    2.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.5495    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    3.8375    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    1.9536   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    3.0126   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    3.3771   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    0.8543   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.4560   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -1.4106    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095   -0.8316   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.0259   -2.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.2496   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.7856   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.7064   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.4251   -4.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.9850   -5.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.9727   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.7603   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.5330   -3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -3.1843   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.1165   -3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -3.0201   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.3317   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.1801    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -0.9285    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -3.1282   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4179   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -3.5483    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -4.0626    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538   -4.0259    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.4292   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.9184   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.1541   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.2614   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    3.4211   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    2.4810   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.5684    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    4.8259   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    4.1846    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.7316    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    1.2710   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -0.6729   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.0969    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417    1.0214    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -0.3124    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    2.1320   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210072D          

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M  END
> <DATABASE_ID>
HMDB0038672

> <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)CNC1=O)C(O)=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)

> <INCHI_KEY>
IPOLXDNCMOVXCP-UHFFFAOYSA-N

> <FORMULA>
C42H51N9O12

> <MOLECULAR_WEIGHT>
873.9074

> <EXACT_MASS>
873.365718141

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.93707220697414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
0.41

> <JCHEM_LOGP>
-2.1082174820000024

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.445337274896167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6173828494032194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583315868517674

> <JCHEM_POLAR_SURFACE_AREA>
306.69999999999993

> <JCHEM_REFRACTIVITY>
218.54940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

$$$$

HMDB0038672
     RDKit          3D
Lyciumin A
114119  0  0  0  0  0  0  0  0999 V2000
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   -1.8213   -0.4215    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2441    0.7887    2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.2988    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5233    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0893   -3.0201   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.3317   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3475   -2.4179   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2538   -4.0259    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.4292   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.9184   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.1541   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.2614   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    3.4211   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    2.4810   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.5684    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    4.8259   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    4.1846    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.7316    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    1.2710   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -0.6729   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.0969    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417    1.0214    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -0.3124    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    2.1320   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.0565    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.4110    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.7316    6.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.3173    4.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.3697    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    0.0870    4.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.2496    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525    0.2642    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4066    1.6375   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    2.5587   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    3.9039   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9487    3.0582   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.0697    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -0.9110   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.8541   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    0.9458   -3.0504 H   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       1.795  -3.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.385  -4.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.897  -3.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.897  -1.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.385  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.795  -1.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.232  -7.695   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.643  -6.926   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.926  -7.695   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.363  -4.745   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.952  -3.975   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.182  -5.386   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.643  -5.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.104  -5.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.206  -3.975   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.232  -2.693   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.206  -1.410   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.077   0.128   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.795   0.898   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.128   0.898   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.640  -0.385   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       9.363  -1.667   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.952  -2.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.669  -1.667   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.258  -2.436   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.056  -1.667   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.645  -0.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.645   0.769   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.363   1.538   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.952   0.769   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.952  -0.897   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.669   1.538   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.258   0.769   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.847   1.538   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.847   3.077   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.952   3.847   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.669   3.077   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.258   3.847   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -2.309   2.309   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.640   2.309   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.128   3.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.539   4.488   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.539   5.771   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.693   6.412   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.693   3.847   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.719   4.488   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.719   5.771   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.873   6.412   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.309   5.130   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.077   3.719   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.617   3.719   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.386   2.309   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.054   2.692   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.182   4.232   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -5.771   4.873   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -6.541   6.284   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.643   7.695   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      -9.234   7.438   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.080   6.284   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.978   4.873   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.517   5.258   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -10.645   6.797   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.056   7.695   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   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   50                                                       
CONECT   40   20   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   47                                                       
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   44   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   39   49   51                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   51   54   56                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56                                                            
CONECT   58   59   62                                                       
CONECT   59   56   58   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   58   61   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

COMPND    HMDB0038672
HETATM    1  C1  UNL     1      -2.508  -0.605  -4.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.207  -1.433  -3.634  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.715  -2.808  -4.044  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.471  -1.572  -2.779  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.273  -2.341  -1.591  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.189  -2.342  -0.695  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.585  -3.425  -0.478  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.682  -1.133   0.045  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.278  -1.405   0.284  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.745  -0.657  -0.365  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.490   0.283  -1.171  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.168  -0.976  -0.098  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.507  -2.371  -0.597  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.930  -2.691  -0.339  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.350  -3.295   0.830  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.688  -3.582   1.026  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.641  -3.278   0.072  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.971  -3.584   0.315  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.237  -2.675  -1.097  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.913  -2.398  -1.278  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.041  -0.004  -0.735  1.00  0.00           N  
HETATM   22  C16 UNL     1       3.991   0.750   0.015  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.141   0.605   1.251  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.795   1.726  -0.744  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.865   2.912  -1.149  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.831   3.742   0.127  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.026   3.309   0.933  1.00  0.00           C  
HETATM   28  N4  UNL     1       5.754   2.450   0.024  1.00  0.00           N  
HETATM   29  C21 UNL     1       7.161   2.397  -0.125  1.00  0.00           C  
HETATM   30  O5  UNL     1       7.860   3.192   0.561  1.00  0.00           O  
HETATM   31  C22 UNL     1       7.752   1.434  -1.068  1.00  0.00           C  
HETATM   32  C23 UNL     1       7.952   0.143  -0.264  1.00  0.00           C  
HETATM   33  C24 UNL     1       9.032   0.550   0.717  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.829   1.573  -0.052  1.00  0.00           C  
HETATM   35  O6  UNL     1      10.885   2.091   0.394  1.00  0.00           O  
HETATM   36  N5  UNL     1       9.157   1.786  -1.281  1.00  0.00           N  
HETATM   37  N6  UNL     1      -2.419  -0.801   1.258  1.00  0.00           N  
HETATM   38  C26 UNL     1      -3.766  -0.803   1.432  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.022  -0.427   2.715  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.792  -0.176   3.375  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.506   0.239   4.685  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.184   0.415   5.050  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.209   0.176   4.116  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.491  -0.233   2.829  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.821  -0.421   2.430  1.00  0.00           C  
HETATM   46  C34 UNL     1      -5.364  -0.279   3.415  1.00  0.00           C  
HETATM   47  C35 UNL     1      -6.244   0.789   2.859  1.00  0.00           C  
HETATM   48  C36 UNL     1      -7.124   1.299   3.950  1.00  0.00           C  
HETATM   49  O7  UNL     1      -7.161   2.523   4.152  1.00  0.00           O  
HETATM   50  O8  UNL     1      -7.891   0.454   4.732  1.00  0.00           O  
HETATM   51  N7  UNL     1      -5.547   1.847   2.184  1.00  0.00           N  
HETATM   52  C37 UNL     1      -5.944   2.550   1.036  1.00  0.00           C  
HETATM   53  O9  UNL     1      -6.007   3.838   1.108  1.00  0.00           O  
HETATM   54  C38 UNL     1      -6.307   1.954  -0.272  1.00  0.00           C  
HETATM   55  C39 UNL     1      -6.965   3.013  -1.148  1.00  0.00           C  
HETATM   56  O10 UNL     1      -8.150   3.377  -0.541  1.00  0.00           O  
HETATM   57  N8  UNL     1      -7.216   0.854  -0.217  1.00  0.00           N  
HETATM   58  C40 UNL     1      -7.015  -0.456  -0.720  1.00  0.00           C  
HETATM   59  O11 UNL     1      -7.321  -1.411   0.095  1.00  0.00           O  
HETATM   60  C41 UNL     1      -6.510  -0.832  -2.041  1.00  0.00           C  
HETATM   61  N9  UNL     1      -5.492   0.026  -2.596  1.00  0.00           N  
HETATM   62  C42 UNL     1      -4.099  -0.250  -2.597  1.00  0.00           C  
HETATM   63  O12 UNL     1      -3.362   0.786  -2.423  1.00  0.00           O  
HETATM   64  H1  UNL     1      -3.574  -0.706  -5.101  1.00  0.00           H  
HETATM   65  H2  UNL     1      -2.194   0.425  -4.685  1.00  0.00           H  
HETATM   66  H3  UNL     1      -1.839  -0.985  -5.683  1.00  0.00           H  
HETATM   67  H4  UNL     1      -1.443  -0.973  -3.007  1.00  0.00           H  
HETATM   68  H5  UNL     1      -1.473  -2.760  -5.132  1.00  0.00           H  
HETATM   69  H6  UNL     1      -2.570  -3.533  -3.877  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.883  -3.184  -3.419  1.00  0.00           H  
HETATM   71  H8  UNL     1      -4.177  -2.117  -3.499  1.00  0.00           H  
HETATM   72  H9  UNL     1      -4.089  -3.020  -1.377  1.00  0.00           H  
HETATM   73  H10 UNL     1      -1.632  -0.332  -0.718  1.00  0.00           H  
HETATM   74  H11 UNL     1       0.012  -2.180   0.921  1.00  0.00           H  
HETATM   75  H12 UNL     1       2.347  -0.928   0.985  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.818  -3.128  -0.175  1.00  0.00           H  
HETATM   77  H14 UNL     1       2.348  -2.418  -1.707  1.00  0.00           H  
HETATM   78  H15 UNL     1       3.617  -3.548   1.602  1.00  0.00           H  
HETATM   79  H16 UNL     1       5.977  -4.063   1.972  1.00  0.00           H  
HETATM   80  H17 UNL     1       8.254  -4.026   1.180  1.00  0.00           H  
HETATM   81  H18 UNL     1       6.973  -2.429  -1.859  1.00  0.00           H  
HETATM   82  H19 UNL     1       4.561  -1.918  -2.198  1.00  0.00           H  
HETATM   83  H20 UNL     1       2.984   0.154  -1.759  1.00  0.00           H  
HETATM   84  H21 UNL     1       5.183   1.261  -1.676  1.00  0.00           H  
HETATM   85  H22 UNL     1       4.381   3.421  -1.966  1.00  0.00           H  
HETATM   86  H23 UNL     1       2.892   2.481  -1.402  1.00  0.00           H  
HETATM   87  H24 UNL     1       2.915   3.568   0.731  1.00  0.00           H  
HETATM   88  H25 UNL     1       3.970   4.826  -0.135  1.00  0.00           H  
HETATM   89  H26 UNL     1       5.667   4.185   1.204  1.00  0.00           H  
HETATM   90  H27 UNL     1       4.729   2.732   1.819  1.00  0.00           H  
HETATM   91  H28 UNL     1       7.196   1.271  -1.990  1.00  0.00           H  
HETATM   92  H29 UNL     1       8.301  -0.673  -0.911  1.00  0.00           H  
HETATM   93  H30 UNL     1       7.006  -0.097   0.279  1.00  0.00           H  
HETATM   94  H31 UNL     1       8.542   1.021   1.599  1.00  0.00           H  
HETATM   95  H32 UNL     1       9.675  -0.312   1.006  1.00  0.00           H  
HETATM   96  H33 UNL     1       9.602   2.132  -2.163  1.00  0.00           H  
HETATM   97  H34 UNL     1      -4.565  -1.056   0.644  1.00  0.00           H  
HETATM   98  H35 UNL     1      -3.310   0.411   5.380  1.00  0.00           H  
HETATM   99  H36 UNL     1      -0.954   0.732   6.050  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.840   0.317   4.404  1.00  0.00           H  
HETATM  101  H38 UNL     1       0.339  -0.370   2.194  1.00  0.00           H  
HETATM  102  H39 UNL     1      -5.188   0.087   4.490  1.00  0.00           H  
HETATM  103  H40 UNL     1      -5.861  -1.250   3.631  1.00  0.00           H  
HETATM  104  H41 UNL     1      -6.952   0.264   2.160  1.00  0.00           H  
HETATM  105  H42 UNL     1      -7.391  -0.239   5.295  1.00  0.00           H  
HETATM  106  H43 UNL     1      -4.618   2.135   2.615  1.00  0.00           H  
HETATM  107  H44 UNL     1      -5.407   1.637  -0.799  1.00  0.00           H  
HETATM  108  H45 UNL     1      -7.218   2.559  -2.107  1.00  0.00           H  
HETATM  109  H46 UNL     1      -6.314   3.904  -1.247  1.00  0.00           H  
HETATM  110  H47 UNL     1      -8.949   3.058  -1.030  1.00  0.00           H  
HETATM  111  H48 UNL     1      -8.150   1.070   0.262  1.00  0.00           H  
HETATM  112  H49 UNL     1      -7.346  -0.911  -2.772  1.00  0.00           H  
HETATM  113  H50 UNL     1      -6.083  -1.854  -1.989  1.00  0.00           H  
HETATM  114  H51 UNL     1      -5.821   0.946  -3.050  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   67
CONECT    3   68   69   70
CONECT    4    5   62   71
CONECT    5    6   72
CONECT    6    7    7    8
CONECT    8    9   37   73
CONECT    9   10   74
CONECT   10   11   11   12
CONECT   12   13   21   75
CONECT   13   14   76   77
CONECT   14   15   15   20
CONECT   15   16   78
CONECT   16   17   17   79
CONECT   17   18   19
CONECT   18   80
CONECT   19   20   20   81
CONECT   20   82
CONECT   21   22   83
CONECT   22   23   23   24
CONECT   24   25   28   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   36   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   35   36
CONECT   36   96
CONECT   37   38   45
CONECT   38   39   39   97
CONECT   39   40   46
CONECT   40   41   41   45
CONECT   41   42   98
CONECT   42   43   43   99
CONECT   43   44  100
CONECT   44   45   45  101
CONECT   46   47  102  103
CONECT   47   48   51  104
CONECT   48   49   49   50
CONECT   50  105
CONECT   51   52  106
CONECT   52   53   53   54
CONECT   54   55   57  107
CONECT   55   56  108  109
CONECT   56  110
CONECT   57   58  111
CONECT   58   59   59   60
CONECT   60   61  112  113
CONECT   61   62  114
CONECT   62   63   63
END

HMDB0038672
     RDKit          3D
Lyciumin A
114119  0  0  0  0  0  0  0  0999 V2000
   -2.5076   -0.6053   -4.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -1.4330   -3.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.8078   -4.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -1.5725   -2.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.3410   -1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.3418   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -3.4247   -0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -1.1329    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -1.4050    0.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.6570   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    0.2834   -1.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -0.9760   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -2.3711   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.6912   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -3.2955    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.5820    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415   -3.2776    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -3.5840    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -2.6755   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -2.3983   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -0.0044   -0.7350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    0.7497    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    0.6050    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    1.7263   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.9123   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    3.7422    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    3.3087    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.4496    0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.3972   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8599    3.1921    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520    1.4342   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520    0.1426   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322    0.5497    0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8286    1.5730   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846    2.0905    0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    1.7862   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -0.8015    1.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -0.8032    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224   -0.4269    2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.1764    3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.2389    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.4147    5.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    0.1757    4.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -0.2327    2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -0.4215    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3640   -0.2794    3.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.7887    2.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.2988    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5233    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912    0.4538    4.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5470    1.8468    2.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.5495    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    3.8375    1.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    1.9536   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    3.0126   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    3.3771   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2157    0.8543   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0154   -0.4560   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3215   -1.4106    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5095   -0.8316   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.0259   -2.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.2496   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    0.7856   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.7064   -5.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.4251   -4.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.9850   -5.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.9727   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.7603   -5.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -3.5330   -3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -3.1843   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -2.1165   -3.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -3.0201   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6324   -0.3317   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.1801    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -0.9285    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -3.1282   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.4179   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -3.5483    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -4.0626    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2538   -4.0259    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.4292   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.9184   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.1541   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.2614   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    3.4211   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    2.4810   -1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    3.5684    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704    4.8259   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    4.1846    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.7316    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    1.2710   -1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -0.6729   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.0969    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5417    1.0214    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6752   -0.3124    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6019    2.1320   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -1.0565    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.4110    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539    0.7316    6.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.3173    4.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -0.3697    2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    0.0870    4.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8607   -1.2496    3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9525    0.2642    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3912   -0.2388    5.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176    2.1349    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    1.6375   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    2.5587   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    3.9039   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9487    3.0582   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502    1.0697    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3455   -0.9110   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0830   -1.8541   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8210    0.9458   -3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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  6  8  1  0
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 60113  1  0
 61114  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(7'R,8's)-methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-Oic acid	HMDB
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	HMDB

Chemical Formula

C₄₂H₅₁N₉O₁₂

Average Molecular Weight

873.9074

Monoisotopic Molecular Weight

873.365718141

IUPAC Name

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

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

125708-06-7

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)CNC1=O)C(O)=O)C1=C2C=CC=C1

InChI Identifier

InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)

InChI Key

IPOLXDNCMOVXCP-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

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrroline carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Cyclic carboximidic acid
Pyrroline
Tertiary carboxylic acid amide
Lactim
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Polyol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Primary 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: HMDB0038672)
Cytoplasm (HMDB: HMDB0038672)

Source

Exogenous

Exogenous (HMDB: HMDB0038672)

Food

Food (HMDB: HMDB0038672)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038672)

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	0.073 g/L	ALOGPS
logP	0.41	ALOGPS
logP	-2.1	ChemAxon
logS	-4.1	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	10	ChemAxon
Refractivity	218.55 m³·mol⁻¹	ChemAxon
Polarizability	86.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	289.266	30932474
DeepCCS	[M-H]-	287.371	30932474
DeepCCS	[M-2H]-	321.225	30932474
DeepCCS	[M+Na]+	295.224	30932474
AllCCS	[M+H]+	277.1	32859911
AllCCS	[M+H-H2O]+	277.4	32859911
AllCCS	[M+NH4]+	276.7	32859911
AllCCS	[M+Na]+	276.6	32859911
AllCCS	[M-H]-	253.9	32859911
AllCCS	[M+Na-2H]-	258.5	32859911
AllCCS	[M+HCOO]-	263.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lyciumin A	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)CNC1=O)C(O)=O)C1=C2C=CC=C1	7432.4	Standard polar	33892256
Lyciumin A	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)CNC1=O)C(O)=O)C1=C2C=CC=C1	5835.4	Standard non polar	33892256
Lyciumin A	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)CNC1=O)C(O)=O)C1=C2C=CC=C1	7959.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Lyciumin A , positive-QTOF	splash10-000i-0853900000-d6dc04cd37a0da8e2ff8	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 10V, Positive-QTOF	splash10-0avi-1723221390-582adcf320241acdaca0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 20V, Positive-QTOF	splash10-0019-6511930100-38a54daee0842baac65f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 40V, Positive-QTOF	splash10-0fl0-9630000000-63f7b372450f5be6942b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 10V, Negative-QTOF	splash10-0fkc-0000000290-90a855939cae36af1153	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 20V, Negative-QTOF	splash10-0ul3-5421220790-b6fc2198abe80fcf8573	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 40V, Negative-QTOF	splash10-006x-9122213100-01155649afcce3d17c15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 10V, Negative-QTOF	splash10-00di-0000000190-c9ae8e5d059e66514cbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 20V, Negative-QTOF	splash10-03kc-6030006950-4fded079d893710049a5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 40V, Negative-QTOF	splash10-0006-9531100110-d533cafc8007368b3ad5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 10V, Positive-QTOF	splash10-00di-0000000090-97b607121e9f8d264999	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 20V, Positive-QTOF	splash10-05ai-6210003490-01b4380712ad64cd026d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lyciumin A 40V, Positive-QTOF	splash10-00gr-9401110040-8b74cf9270994da98697	2021-09-24	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

FDB018072

KNApSAcK ID

C00028498

Chemspider ID

35014628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14430290

PDB ID

Not Available

ChEBI ID

172844

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 A (HMDB0038672)

MOL for HMDB0038672 (Lyciumin A)

3D MOL for HMDB0038672 (Lyciumin A)

3D SDF for HMDB0038672 (Lyciumin A)

3D-SDF for HMDB0038672 (Lyciumin A)

PDB for HMDB0038672 (Lyciumin A)

3D PDB for HMDB0038672 (Lyciumin A)

SMILES for HMDB0038672 (Lyciumin A)

INCHI for HMDB0038672 (Lyciumin A)

Structure for HMDB0038672 (Lyciumin A)

3D Structure for HMDB0038672 (Lyciumin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra