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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:57 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038884

Secondary Accession Numbers

HMDB38884

Metabolite Identification

Common Name

Phomopsin B

Description

Phomopsin B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Phomopsin B.

Structure

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


  Mrv1652309272006302D          

 55 57  0  0  0  0            999 V2000
   -0.6026    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0646    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -0.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1645   -1.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7733    0.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -0.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5548    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0028    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    1.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7553    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -3.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
  3 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  2  0  0  0  0
 29 40  1  1  0  0  0
 29 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 43  1  6  0  0  0
 43 44  1  0  0  0  0
 37 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 48 53  2  0  0  0  0
 51 31  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  6  0  0  0
 50 55  1  0  0  0  0
M  END

HMDB0038884
     RDKit          3D
Phomopsin B
100102  0  0  0  0  0  0  0  0999 V2000
   -3.3101    0.9870    4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.9362    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -0.4638    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    2.1580    1.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7927    2.3853    1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    1.9307    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    2.8349    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.5966    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0258    0.5486    1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0005    0.7601    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    0.3262   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4611    1.4315   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.1477   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -1.4918   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -2.2253   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.5699   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -2.3675   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.2390   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.4968   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.1684   -2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.8557   -1.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0051    2.2861   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.2582   -2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.2027   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7696   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    0.4700    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5664    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6520    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.0019    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.6529    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.8330    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.6359    1.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8141   -0.5190    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1392   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.0986    1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -1.0542    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -0.2768   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.4420   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.1693   -1.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.6821   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    1.1318   -3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.9631   -4.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    2.4121   -5.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.3618   -4.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    1.0022   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.6734   -4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.4660   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.7174    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -2.4699    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.6344    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -1.8147    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.0636    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    2.4473    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.2447    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.0700    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.9225    4.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.5333    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.0458    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.9758    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5602    3.1428    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.1797    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105    1.2359    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    1.2993    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361    1.4807    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -0.1372    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098   -0.4814   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687    1.9076   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -2.0518   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -3.2569   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.9452   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.5880   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.7815   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    2.8467   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2176   -3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8824   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.3765   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5797   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.5004   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.8062   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.0527   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -2.1603    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.6526    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.6101    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.0402    3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.2876    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.6327    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -0.6970   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    0.8509   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.6504   -4.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    1.0713   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -1.7790    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -3.0985    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.1866    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457   -0.5611    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -2.3673    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893   -1.4751    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035   -2.9044    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -1.2567    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.8148   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  2  0
 45 47  1  0
 36 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 25 52  1  0
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 53 54  2  0
 53  4  1  0
 19 13  1  0
 32 28  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  1
  5 61  1  0
  8 62  1  1
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 10 64  1  0
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 17 71  1  0
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 23 76  1  0
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 25 81  1  6
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 49 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 52100  1  0
M  END


  Mrv1652309272006302D          

 55 57  0  0  0  0            999 V2000
   -0.6026    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    0.0794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0646    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -2.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821   -0.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8111   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1645   -1.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -1.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7733    0.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843   -0.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5548    0.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0028    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    1.4793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7553    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    1.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2905   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9793    0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573   -2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092   -0.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -3.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
  3 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 29  1  0  0  0  0
 29 31  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 30  1  0  0  0  0
 38 39  2  0  0  0  0
 29 40  1  1  0  0  0
 29 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 43  1  6  0  0  0
 43 44  1  0  0  0  0
 37 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 48 53  2  0  0  0  0
 51 31  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  6  0  0  0
 50 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038884

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+/t21-,25-,27-,28-,29+,36+/m0/s1

> <INCHI_KEY>
FHJKRASPFQAQCV-MJWOKYSHSA-N

> <FORMULA>
C36H46N6O12

> <MOLECULAR_WEIGHT>
754.794

> <EXACT_MASS>
754.317370945

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.04370929703897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
-3.1189459749888426

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.778022959228796

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.97890908578144

> <JCHEM_PKA_STRONGEST_BASIC>
7.690024952976905

> <JCHEM_POLAR_SURFACE_AREA>
273.03

> <JCHEM_REFRACTIVITY>
192.7968

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038884
     RDKit          3D
Phomopsin B
100102  0  0  0  0  0  0  0  0999 V2000
   -3.3101    0.9870    4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.9362    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -0.4638    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    2.1580    1.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7927    2.3853    1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    1.9307    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    2.8349    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.5966    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0258    0.5486    1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0005    0.7601    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    0.3262   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4611    1.4315   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.1477   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -1.4918   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -2.2253   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.5699   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -2.3675   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.2390   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.4968   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.1684   -2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.8557   -1.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0051    2.2861   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.2582   -2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.2027   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7696   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    0.4700    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5664    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6520    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.0019    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.6529    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.8330    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.6359    1.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8141   -0.5190    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1392   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.0986    1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -1.0542    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -0.2768   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.4420   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.1693   -1.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.6821   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    1.1318   -3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.9631   -4.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    2.4121   -5.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.3618   -4.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    1.0022   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.6734   -4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.4660   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.7174    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -2.4699    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.6344    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -1.8147    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.0636    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    2.4473    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.2447    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.0700    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.9225    4.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.5333    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.0458    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.9758    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    2.9829    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    3.1428    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.1797    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105    1.2359    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    1.2993    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361    1.4807    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -0.1372    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098   -0.4814   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687    1.9076   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -2.0518   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -3.2569   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.9452   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.5880   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.7815   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    2.8467   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2176   -3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8824   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.3765   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5797   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.5004   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.8062   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.0527   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -2.1603    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.6526    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.6101    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.0402    3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.2876    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.6327    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -0.6970   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    0.8509   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.6504   -4.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    1.0713   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -1.7790    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -3.0985    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.1866    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457   -0.5611    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -2.3673    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893   -1.4751    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035   -2.9044    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -1.2567    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.8148   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  2  0
 45 47  1  0
 36 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 25 52  1  0
 52 53  1  0
 53 54  2  0
 53  4  1  0
 19 13  1  0
 32 28  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  1
  5 61  1  0
  8 62  1  1
  9 63  1  0
 10 64  1  0
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 11 67  1  1
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 14 69  1  0
 15 70  1  0
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 24 80  1  0
 25 81  1  6
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 32 86  1  1
 35 87  1  0
 39 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 49 92  1  0
 49 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 52100  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.125   2.518   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.371   1.613   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.895   0.148   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.355   0.148   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.121   1.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.979  -0.622   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.979  -2.162   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.312   0.148   0.000  0.00  0.00           N+0
HETATM    9  H   UNK     0      -0.753  -1.339   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       3.646  -0.621   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.646  -2.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.980   0.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.312  -2.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.980  -2.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.980  -4.471   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.980   1.688   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.313  -0.621   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.647   0.148   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.647   1.688   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.981  -0.621   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.981  -2.161   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.314   0.148   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.981   2.458   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.314   1.688   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.981   3.998   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.800  -1.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.332  -0.936   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.174  -2.504   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.237  -2.182   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.177   0.408   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -6.769  -2.021   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.797  -0.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.369   1.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.339   2.223   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.814   3.688   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      -7.807   2.062   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -6.435   2.761   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.143   1.922   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.839   2.741   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.142  -3.428   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.332  -3.428   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.142  -4.968   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -11.759   1.742   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -13.028   0.869   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.354   4.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.982   4.998   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.646   5.138   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.070  -3.112   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.232  -4.404   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.694  -4.323   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.995  -2.951   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.833  -1.659   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.371  -1.740   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -12.337  -0.434   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.855  -5.615   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    5    3    6    9                                             
CONECT    5    1    4                                                       
CONECT    6    4    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   10                                                       
CONECT    9    4                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10   17   16                                                  
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   23                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    3   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27   31   40   41                                             
CONECT   30   27   38                                                       
CONECT   31   29   51                                                       
CONECT   32   33   53   54                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   30   39                                                  
CONECT   39   38                                                            
CONECT   40   29   42                                                       
CONECT   41   29                                                            
CONECT   42   40                                                            
CONECT   43   33   44                                                       
CONECT   44   43                                                            
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   49   53                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   31                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48   32                                                  
CONECT   54   32                                                            
CONECT   55   50                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0038884
HETATM    1  C1  UNL     1      -3.310   0.987   4.052  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.518   0.936   2.733  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.531  -0.464   2.211  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.634   2.158   1.981  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.793   2.385   1.162  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.082   1.931   1.103  1.00  0.00           C  
HETATM    7  O1  UNL     1      -7.012   2.835   1.293  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.659   0.597   0.863  1.00  0.00           C  
HETATM    9  N2  UNL     1      -8.026   0.549   1.429  1.00  0.00           N  
HETATM   10  C7  UNL     1      -8.000   0.760   2.844  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.808   0.326  -0.648  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.461   1.431  -1.150  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.588  -0.148  -1.328  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.747  -1.492  -1.725  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.792  -2.225  -2.375  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.619  -1.570  -2.635  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.686  -2.367  -3.324  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.402  -0.239  -2.259  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.393   0.497  -1.600  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.126   0.168  -2.625  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.087   0.856  -1.949  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.005   2.286  -2.492  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.223   0.258  -2.414  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.375  -1.203  -2.166  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.340   0.770  -0.473  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.111   0.470   0.333  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.633   1.566   0.457  1.00  0.00           O  
HETATM   28  N3  UNL     1       0.362  -0.652   0.948  1.00  0.00           N  
HETATM   29  C21 UNL     1      -0.099  -2.002   1.034  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.606  -2.653   2.209  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.539  -1.833   2.610  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.563  -0.636   1.817  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.814  -0.519   0.990  1.00  0.00           C  
HETATM   34  O6  UNL     1       2.669   0.139  -0.061  1.00  0.00           O  
HETATM   35  N4  UNL     1       4.015  -1.099   1.377  1.00  0.00           N  
HETATM   36  C26 UNL     1       5.284  -1.054   0.692  1.00  0.00           C  
HETATM   37  C27 UNL     1       5.495  -0.277  -0.522  1.00  0.00           C  
HETATM   38  O7  UNL     1       4.471   0.442  -0.882  1.00  0.00           O  
HETATM   39  N5  UNL     1       6.578  -0.169  -1.364  1.00  0.00           N  
HETATM   40  C28 UNL     1       6.595   0.682  -2.583  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.533   1.132  -3.129  1.00  0.00           C  
HETATM   42  C30 UNL     1       5.448   1.963  -4.303  1.00  0.00           C  
HETATM   43  O8  UNL     1       6.334   2.412  -5.033  1.00  0.00           O  
HETATM   44  O9  UNL     1       4.141   2.362  -4.732  1.00  0.00           O  
HETATM   45  C31 UNL     1       7.914   1.002  -3.093  1.00  0.00           C  
HETATM   46  O10 UNL     1       8.248   1.673  -4.072  1.00  0.00           O  
HETATM   47  O11 UNL     1       9.009   0.466  -2.356  1.00  0.00           O  
HETATM   48  C32 UNL     1       6.305  -1.717   1.253  1.00  0.00           C  
HETATM   49  C33 UNL     1       6.018  -2.470   2.544  1.00  0.00           C  
HETATM   50  C34 UNL     1       7.693  -1.634   0.825  1.00  0.00           C  
HETATM   51  C35 UNL     1       8.591  -1.815   2.092  1.00  0.00           C  
HETATM   52  N6  UNL     1      -1.877   2.064   0.025  1.00  0.00           N  
HETATM   53  C36 UNL     1      -2.372   2.447   1.257  1.00  0.00           C  
HETATM   54  O12 UNL     1      -1.557   3.245   1.927  1.00  0.00           O  
HETATM   55  H1  UNL     1      -3.167   0.070   4.643  1.00  0.00           H  
HETATM   56  H2  UNL     1      -3.344   1.922   4.562  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.799  -0.533   1.158  1.00  0.00           H  
HETATM   58  H4  UNL     1      -4.346  -1.046   2.762  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.592  -0.976   2.419  1.00  0.00           H  
HETATM   60  H6  UNL     1      -3.662   2.983   2.820  1.00  0.00           H  
HETATM   61  H7  UNL     1      -4.560   3.143   0.389  1.00  0.00           H  
HETATM   62  H8  UNL     1      -6.136  -0.180   1.396  1.00  0.00           H  
HETATM   63  H9  UNL     1      -8.611   1.236   0.954  1.00  0.00           H  
HETATM   64  H10 UNL     1      -7.074   1.299   3.165  1.00  0.00           H  
HETATM   65  H11 UNL     1      -8.836   1.481   3.077  1.00  0.00           H  
HETATM   66  H12 UNL     1      -8.161  -0.137   3.448  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.610  -0.481  -0.678  1.00  0.00           H  
HETATM   68  H14 UNL     1      -6.869   1.908  -1.819  1.00  0.00           H  
HETATM   69  H15 UNL     1      -6.679  -2.052  -1.530  1.00  0.00           H  
HETATM   70  H16 UNL     1      -4.945  -3.257  -2.667  1.00  0.00           H  
HETATM   71  H17 UNL     1      -1.848  -1.945  -3.632  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.207   1.588  -1.362  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.944   2.781  -2.644  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.320   2.847  -1.858  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.431   2.218  -3.493  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.088   0.882  -2.081  1.00  0.00           H  
HETATM   77  H23 UNL     1       0.282   0.376  -3.551  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.589  -1.580  -1.740  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.239  -1.500  -1.571  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.479  -1.806  -3.123  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.035  -0.053  -0.210  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.160  -2.160   1.194  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.235  -2.653   0.169  1.00  0.00           H  
HETATM   84  H30 UNL     1       0.318  -3.610   2.567  1.00  0.00           H  
HETATM   85  H31 UNL     1       2.203  -2.040   3.444  1.00  0.00           H  
HETATM   86  H32 UNL     1       1.483   0.288   2.458  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.999  -1.633   2.284  1.00  0.00           H  
HETATM   88  H34 UNL     1       7.467  -0.697  -1.316  1.00  0.00           H  
HETATM   89  H35 UNL     1       4.544   0.851  -2.722  1.00  0.00           H  
HETATM   90  H36 UNL     1       3.434   1.650  -4.861  1.00  0.00           H  
HETATM   91  H37 UNL     1       9.829   1.071  -2.193  1.00  0.00           H  
HETATM   92  H38 UNL     1       5.832  -1.779   3.355  1.00  0.00           H  
HETATM   93  H39 UNL     1       6.915  -3.099   2.771  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.193  -3.187   2.369  1.00  0.00           H  
HETATM   95  H41 UNL     1       7.946  -0.561   0.575  1.00  0.00           H  
HETATM   96  H42 UNL     1       8.038  -2.367   0.100  1.00  0.00           H  
HETATM   97  H43 UNL     1       8.089  -1.475   2.988  1.00  0.00           H  
HETATM   98  H44 UNL     1       8.803  -2.904   2.172  1.00  0.00           H  
HETATM   99  H45 UNL     1       9.528  -1.257   1.972  1.00  0.00           H  
HETATM  100  H46 UNL     1      -1.839   2.815  -0.756  1.00  0.00           H  
CONECT    1    2    2   55   56
CONECT    2    3    4
CONECT    3   57   58   59
CONECT    4    5   53   60
CONECT    5    6   61
CONECT    6    7    7    8
CONECT    8    9   11   62
CONECT    9   10   63
CONECT   10   64   65   66
CONECT   11   12   13   67
CONECT   12   68
CONECT   13   14   14   19
CONECT   14   15   69
CONECT   15   16   16   70
CONECT   16   17   18
CONECT   17   71
CONECT   18   19   19   20
CONECT   19   72
CONECT   20   21
CONECT   21   22   23   25
CONECT   22   73   74   75
CONECT   23   24   76   77
CONECT   24   78   79   80
CONECT   25   26   52   81
CONECT   26   27   27   28
CONECT   28   29   32
CONECT   29   30   82   83
CONECT   30   31   31   84
CONECT   31   32   85
CONECT   32   33   86
CONECT   33   34   34   35
CONECT   35   36   87
CONECT   36   37   48   48
CONECT   37   38   38   39
CONECT   39   40   88
CONECT   40   41   41   45
CONECT   41   42   89
CONECT   42   43   43   44
CONECT   44   90
CONECT   45   46   46   47
CONECT   47   91
CONECT   48   49   50
CONECT   49   92   93   94
CONECT   50   51   95   96
CONECT   51   97   98   99
CONECT   52   53  100
CONECT   53   54   54
END

HMDB0038884
     RDKit          3D
Phomopsin B
100102  0  0  0  0  0  0  0  0999 V2000
   -3.3101    0.9870    4.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.9362    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -0.4638    2.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337    2.1580    1.9810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7927    2.3853    1.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    1.9307    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    2.8349    1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589    0.5966    0.8631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0258    0.5486    1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0005    0.7601    2.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081    0.3262   -0.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4611    1.4315   -1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.1477   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -1.4918   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7923   -2.2253   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.5699   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -2.3675   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.2390   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.4968   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.1684   -2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.8557   -1.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0051    2.2861   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.2582   -2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.2027   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7696   -0.4728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1111    0.4700    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    1.5664    0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -0.6520    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.0019    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.6529    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.8330    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632   -0.6359    1.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8141   -0.5190    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    0.1392   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.0986    1.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836   -1.0542    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -0.2768   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    0.4420   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   -0.1693   -1.3638 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.6821   -2.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    1.1318   -3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.9631   -4.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    2.4121   -5.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.3618   -4.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    1.0022   -3.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.6734   -4.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    0.4660   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -1.7174    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184   -2.4699    2.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934   -1.6344    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5912   -1.8147    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    2.0636    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    2.4473    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    3.2447    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667    0.0700    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440    1.9225    4.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -0.5333    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.0458    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.9758    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    2.9829    2.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    3.1428    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.1797    1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6105    1.2359    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0737    1.2993    3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8361    1.4807    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -0.1372    3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098   -0.4814   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687    1.9076   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -2.0518   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -3.2569   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.9452   -3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    1.5880   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.7815   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    2.8467   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.2176   -3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8824   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.3765   -3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5797   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.5004   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -1.8062   -3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.0527   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -2.1603    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.6526    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -3.6101    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.0402    3.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.2876    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990   -1.6327    2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671   -0.6970   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    0.8509   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.6504   -4.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    1.0713   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316   -1.7790    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -3.0985    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.1866    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457   -0.5611    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -2.3673    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0893   -1.4751    2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035   -2.9044    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276   -1.2567    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    2.8148   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 40 45  1  0
 45 46  2  0
 45 47  1  0
 36 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 25 52  1  0
 52 53  1  0
 53 54  2  0
 53  4  1  0
 19 13  1  0
 32 28  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  1
  5 61  1  0
  8 62  1  1
  9 63  1  0
 10 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  1
 12 68  1  0
 14 69  1  0
 15 70  1  0
 17 71  1  0
 19 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  6
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  1
 35 87  1  0
 39 88  1  0
 41 89  1  0
 44 90  1  0
 47 91  1  0
 49 92  1  0
 49 93  1  0
 49 94  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 51 98  1  0
 51 99  1  0
 52100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₆O₁₂

Average Molecular Weight

754.794

Monoisotopic Molecular Weight

754.317370945

IUPAC Name

(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

Traditional Name

(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-4-carbonyl]-2,5-dihydropyrrol-2-yl]formamido}-3-methylpent-2-enamido]but-2-enedioic acid

CAS Registry Number

64925-81-1

SMILES

[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C36H46N6O12/c1-8-18(5)26(32(49)38-20(35(52)53)16-24(44)45)40-30(47)21-11-10-14-42(21)34(51)29-36(6,9-2)54-23-15-19(12-13-22(23)43)28(46)27(37-7)33(50)39-25(17(3)4)31(48)41-29/h10-13,15-16,21,25,27-29,37,43,46H,3,8-9,14H2,1-2,4-7H3,(H,38,49)(H,39,50)(H,40,47)(H,41,48)(H,44,45)(H,52,53)/b20-16+,26-18+/t21-,25-,27-,28-,29+,36+/m0/s1

InChI Key

FHJKRASPFQAQCV-MJWOKYSHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrroline carboxylic acid or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
N-acyl-amine
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous amide
Tertiary carboxylic acid amide
Pyrroline
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary alcohol
Lactam
Oxacycle
Carboxylic acid
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Ether
Secondary amine
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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: HMDB0038884)
Cytoplasm (HMDB: HMDB0038884)

Source

Exogenous

Food

Food (HMDB: HMDB0038884)

Not Available

Nutrient (HMDB: HMDB0038884)

Environmental role

Environmental contaminant (HMDB: HMDB0038884)

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	0.025 g/L	ALOGPS
logP	1.4	ALOGPS
logP	-3.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	273.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	192.8 m³·mol⁻¹	ChemAxon
Polarizability	74.04 Å³	ChemAxon
Number of Rings	3	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]+	256.812	30932474
DeepCCS	[M-H]-	254.917	30932474
DeepCCS	[M-2H]-	288.861	30932474
DeepCCS	[M+Na]+	262.88	30932474
AllCCS	[M+H]+	268.0	32859911
AllCCS	[M+H-H2O]+	267.8	32859911
AllCCS	[M+NH4]+	268.2	32859911
AllCCS	[M+Na]+	268.2	32859911
AllCCS	[M-H]-	249.7	32859911
AllCCS	[M+Na-2H]-	253.7	32859911
AllCCS	[M+HCOO]-	258.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phomopsin B	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O	6871.0	Standard polar	33892256
Phomopsin B	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O	3755.3	Standard non polar	33892256
Phomopsin B	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC=C(O)C(O[C@]1(C)CC)=C2)C(C)=C)C(=O)N\C(=C(/C)CC)C(=O)N\C(=C\C(O)=O)C(O)=O	6032.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin B GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 10V, Negative-QTOF	splash10-0f6x-0005003900-b65aca99286887a515bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 20V, Negative-QTOF	splash10-001i-7249017200-8bff413b2bb256755f1d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 40V, Negative-QTOF	splash10-005i-7930020000-c0cad53c8fd589d23602	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 10V, Positive-QTOF	splash10-0avi-0111849500-7c1065a432b6aa7da4e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 20V, Positive-QTOF	splash10-0gb9-1210922100-44c0f4f779a051551232	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin B 40V, Positive-QTOF	splash10-03k9-3429200000-8d6ebd3adfb58d050596	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

Not Available

KNApSAcK ID

C00034139

Chemspider ID

74104752

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23643564

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 Phomopsin B (HMDB0038884)

MOL for HMDB0038884 (Phomopsin B)

3D MOL for HMDB0038884 (Phomopsin B)

3D SDF for HMDB0038884 (Phomopsin B)

3D-SDF for HMDB0038884 (Phomopsin B)

PDB for HMDB0038884 (Phomopsin B)

3D PDB for HMDB0038884 (Phomopsin B)

SMILES for HMDB0038884 (Phomopsin B)

INCHI for HMDB0038884 (Phomopsin B)

Structure for HMDB0038884 (Phomopsin B)

3D Structure for HMDB0038884 (Phomopsin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra