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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:51 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030447

Secondary Accession Numbers

HMDB30447

Metabolite Identification

Common Name

Phomopsin A

Description

Phomopsin A, also known as phomopside 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 A.

Structure

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


  Mrv1652305111819582D          

 56 58  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
   -5.8558   -3.0943    0.0000 Cl  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
 49 56  1  0  0  0  0
M  END

HMDB0030447
     RDKit          3D
Phomopsin A
100102  0  0  0  0  0  0  0  0999 V2000
   -3.1988   -3.0287    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.5248    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.1691    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.4840    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5621   -0.6117    1.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.5238    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -0.7519    1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -0.2147   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133   -0.5197   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -1.9387   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8946    1.2324   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0919    1.8639   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    1.8504   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    2.9451    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.6697    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    5.0264    2.5313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.2420    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    4.0030    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    2.1500    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.4504    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.9649    0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.3373    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0834    1.6958    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.8342   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.6459   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1554    0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0908   -0.7442    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.7820    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.2632   -0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.3793   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -2.5461   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.7563   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.8055   -0.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0708   -0.6845   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.1649   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.7531   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.0454   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6734   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -1.7842    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -0.3061    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -1.1663    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -0.5969    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -1.2225    2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -2.3926    2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516   -0.4629    4.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562   -2.4954    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -3.4139    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -2.9188   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    1.0736   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.7394   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.6849   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.9028   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.6656    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.7552    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.0162    3.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -3.8434   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.7227    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -2.9441    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -4.2822    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -3.0164   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -2.1578    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.2090    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166   -0.7990   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7437   -0.1903   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.5271   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631   -2.1724   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -2.3415    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406    1.3189   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    2.6417   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    3.2940    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    3.7530    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.5794   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    2.8106    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.2344    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.4533    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.3057   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.9163   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.6546   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.8835   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.4635   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.4534   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4643   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.6160   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.0893   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.5612   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -2.2378    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.6846   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    0.5165   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    0.4701    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    0.1893    4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755   -2.4753   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.1659   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.2643   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.7144   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    1.0163   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    2.1718   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    3.4250   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6170    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    3.6070   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.0216    2.4219 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  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 37 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 26 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 20 13  1  0
 33 29  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  1
  5 62  1  0
  8 63  1  6
  9 64  1  0
 10 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  6
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 14 70  1  0
 18 71  1  0
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 23 73  1  0
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 23 75  1  0
 24 76  1  0
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 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  6
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 33 86  1  1
 36 87  1  0
 40 88  1  0
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 48 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
 53100  1  0
M  END


  Mrv1652305111819582D          

 56 58  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
   -5.8558   -3.0943    0.0000 Cl  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
 49 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030447

> <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(Cl)=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/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1

> <INCHI_KEY>
FAFRRYBYQKPKSY-AJSRVUJESA-N

> <FORMULA>
C36H45ClN6O12

> <MOLECULAR_WEIGHT>
789.229

> <EXACT_MASS>
788.278398641

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.62089329357782

> <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)-14-chloro-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>
1.64

> <JCHEM_LOGP>
-2.5148666255429877

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.777852183164808

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9789088140817048

> <JCHEM_PKA_STRONGEST_BASIC>
7.569116057175469

> <JCHEM_POLAR_SURFACE_AREA>
273.03

> <JCHEM_REFRACTIVITY>
197.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-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

$$$$

HMDB0030447
     RDKit          3D
Phomopsin A
100102  0  0  0  0  0  0  0  0999 V2000
   -3.1988   -3.0287    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.5248    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.1691    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.4840    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5621   -0.6117    1.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.5238    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -0.7519    1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -0.2147   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133   -0.5197   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -1.9387   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8946    1.2324   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0919    1.8639   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    1.8504   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    2.9451    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.6697    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    5.0264    2.5313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.2420    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    4.0030    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    2.1500    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.4504    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.9649    0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.3373    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0834    1.6958    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.8342   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.6459   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1554    0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0908   -0.7442    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.7820    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.2632   -0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.3793   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -2.5461   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.7563   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.8055   -0.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0708   -0.6845   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.1649   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.7531   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.0454   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6734   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -1.7842    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -0.3061    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -1.1663    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -0.5969    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -1.2225    2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -2.3926    2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516   -0.4629    4.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562   -2.4954    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -3.4139    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -2.9188   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    1.0736   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.7394   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.6849   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.9028   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.6656    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.7552    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.0162    3.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -3.8434   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.7227    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -2.9441    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -4.2822    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -3.0164   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -2.1578    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.2090    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166   -0.7990   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7437   -0.1903   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.5271   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631   -2.1724   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -2.3415    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406    1.3189   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    2.6417   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    3.2940    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    3.7530    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.5794   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    2.8106    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.2344    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.4533    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.3057   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.9163   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.6546   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.8835   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.4635   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.4534   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4643   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.6160   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.0893   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.5612   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -2.2378    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.6846   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    0.5165   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    0.4701    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    0.1893    4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755   -2.4753   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.1659   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.2643   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.7144   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    1.0163   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    2.1718   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    3.4250   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6170    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    3.6070   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.0216    2.4219 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  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 37 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 26 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 20 13  1  0
 33 29  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  1
  5 62  1  0
  8 63  1  6
  9 64  1  0
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 10 67  1  0
 11 68  1  6
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 14 70  1  0
 18 71  1  0
 20 72  1  0
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 23 74  1  0
 23 75  1  0
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 24 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  6
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  1
 36 87  1  0
 40 88  1  0
 42 89  1  0
 45 90  1  0
 48 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
 53100  1  0
M  END

HEADER    PROTEIN                                 11-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-18         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
HETATM   56 Cl   UNK     0     -10.931  -5.776   0.000  0.00  0.00          Cl+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   56                                                  
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                                                            
CONECT   56   49                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0030447
HETATM    1  C1  UNL     1      -3.199  -3.029   0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.304  -2.525   0.719  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.581  -3.169   0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.423  -1.484   1.715  1.00  0.00           C  
HETATM    5  N1  UNL     1      -5.562  -0.612   1.685  1.00  0.00           N  
HETATM    6  C5  UNL     1      -6.765  -0.524   1.040  1.00  0.00           C  
HETATM    7  O1  UNL     1      -7.824  -0.752   1.778  1.00  0.00           O  
HETATM    8  C6  UNL     1      -7.154  -0.215  -0.348  1.00  0.00           C  
HETATM    9  N2  UNL     1      -8.513  -0.520  -0.687  1.00  0.00           N  
HETATM   10  C7  UNL     1      -8.742  -1.939  -0.599  1.00  0.00           C  
HETATM   11  C8  UNL     1      -6.895   1.232  -0.727  1.00  0.00           C  
HETATM   12  O2  UNL     1      -8.092   1.864  -0.293  1.00  0.00           O  
HETATM   13  C9  UNL     1      -5.734   1.850  -0.011  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.135   2.945   0.771  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.291   3.670   1.573  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -5.834   5.026   2.531  1.00  0.00          CL  
HETATM   17  C12 UNL     1      -3.985   3.242   1.563  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.134   4.003   2.399  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.529   2.150   0.795  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.416   1.450   0.000  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.187   1.965   0.998  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.082   1.337   0.556  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.083   1.696   1.497  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.634   1.834  -0.798  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.635   1.646  -1.894  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.252  -0.155   0.512  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.091  -0.744   0.451  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.718  -0.782   1.565  1.00  0.00           O  
HETATM   29  N3  UNL     1       0.745  -1.263  -0.673  1.00  0.00           N  
HETATM   30  C21 UNL     1       0.224  -1.379  -2.017  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.966  -2.546  -2.573  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.016  -2.756  -1.822  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.119  -1.805  -0.708  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.071  -0.685  -1.192  1.00  0.00           C  
HETATM   35  O6  UNL     1       2.528   0.165  -1.897  1.00  0.00           O  
HETATM   36  N4  UNL     1       4.371  -0.753  -0.787  1.00  0.00           N  
HETATM   37  C26 UNL     1       5.611  -0.045  -0.890  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.681  -0.673  -0.107  1.00  0.00           C  
HETATM   39  O7  UNL     1       6.268  -1.784   0.483  1.00  0.00           O  
HETATM   40  N5  UNL     1       7.976  -0.306   0.108  1.00  0.00           N  
HETATM   41  C28 UNL     1       8.846  -1.166   0.964  1.00  0.00           C  
HETATM   42  C29 UNL     1       9.330  -0.597   2.009  1.00  0.00           C  
HETATM   43  C30 UNL     1      10.199  -1.222   2.986  1.00  0.00           C  
HETATM   44  O8  UNL     1      10.621  -2.393   2.988  1.00  0.00           O  
HETATM   45  O9  UNL     1      10.652  -0.463   4.091  1.00  0.00           O  
HETATM   46  C31 UNL     1       9.056  -2.495   0.560  1.00  0.00           C  
HETATM   47  O10 UNL     1       9.725  -3.414   1.074  1.00  0.00           O  
HETATM   48  O11 UNL     1       8.414  -2.919  -0.639  1.00  0.00           O  
HETATM   49  C32 UNL     1       5.767   1.074  -1.551  1.00  0.00           C  
HETATM   50  C33 UNL     1       4.610   1.739  -2.264  1.00  0.00           C  
HETATM   51  C34 UNL     1       7.114   1.685  -1.747  1.00  0.00           C  
HETATM   52  C35 UNL     1       7.341   2.903  -0.926  1.00  0.00           C  
HETATM   53  N6  UNL     1      -1.908  -0.666   1.731  1.00  0.00           N  
HETATM   54  C36 UNL     1      -3.203  -0.755   2.139  1.00  0.00           C  
HETATM   55  O12 UNL     1      -3.516  -0.016   3.192  1.00  0.00           O  
HETATM   56  H1  UNL     1      -3.293  -3.843  -0.525  1.00  0.00           H  
HETATM   57  H2  UNL     1      -2.190  -2.723   0.463  1.00  0.00           H  
HETATM   58  H3  UNL     1      -6.445  -2.944   0.829  1.00  0.00           H  
HETATM   59  H4  UNL     1      -5.412  -4.282   0.320  1.00  0.00           H  
HETATM   60  H5  UNL     1      -5.700  -3.016  -0.873  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.603  -2.158   2.689  1.00  0.00           H  
HETATM   62  H7  UNL     1      -5.415   0.209   2.415  1.00  0.00           H  
HETATM   63  H8  UNL     1      -6.517  -0.799  -1.029  1.00  0.00           H  
HETATM   64  H9  UNL     1      -8.744  -0.190  -1.624  1.00  0.00           H  
HETATM   65  H10 UNL     1      -8.046  -2.527  -1.272  1.00  0.00           H  
HETATM   66  H11 UNL     1      -9.763  -2.172  -1.004  1.00  0.00           H  
HETATM   67  H12 UNL     1      -8.727  -2.342   0.422  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.941   1.319  -1.800  1.00  0.00           H  
HETATM   69  H14 UNL     1      -8.319   2.642  -0.862  1.00  0.00           H  
HETATM   70  H15 UNL     1      -7.188   3.294   0.776  1.00  0.00           H  
HETATM   71  H16 UNL     1      -2.183   3.753   2.444  1.00  0.00           H  
HETATM   72  H17 UNL     1      -4.019   0.579  -0.630  1.00  0.00           H  
HETATM   73  H18 UNL     1       0.046   2.811   1.681  1.00  0.00           H  
HETATM   74  H19 UNL     1      -0.004   1.234   2.477  1.00  0.00           H  
HETATM   75  H20 UNL     1       1.046   1.453   1.019  1.00  0.00           H  
HETATM   76  H21 UNL     1       0.296   1.306  -1.042  1.00  0.00           H  
HETATM   77  H22 UNL     1      -0.327   2.916  -0.715  1.00  0.00           H  
HETATM   78  H23 UNL     1      -2.059   0.655  -2.000  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.122   1.883  -2.876  1.00  0.00           H  
HETATM   80  H25 UNL     1      -2.400   2.464  -1.786  1.00  0.00           H  
HETATM   81  H26 UNL     1      -1.896  -0.453  -0.329  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.400  -0.464  -2.591  1.00  0.00           H  
HETATM   83  H28 UNL     1      -0.865  -1.616  -2.016  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.625  -3.089  -3.466  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.741  -3.561  -2.007  1.00  0.00           H  
HETATM   86  H31 UNL     1       2.458  -2.238   0.207  1.00  0.00           H  
HETATM   87  H32 UNL     1       4.526  -1.685  -0.165  1.00  0.00           H  
HETATM   88  H33 UNL     1       8.488   0.517  -0.200  1.00  0.00           H  
HETATM   89  H34 UNL     1       9.090   0.470   2.233  1.00  0.00           H  
HETATM   90  H35 UNL     1       9.973   0.189   4.476  1.00  0.00           H  
HETATM   91  H36 UNL     1       8.776  -2.475  -1.478  1.00  0.00           H  
HETATM   92  H37 UNL     1       3.875   2.166  -1.579  1.00  0.00           H  
HETATM   93  H38 UNL     1       4.324   1.264  -3.184  1.00  0.00           H  
HETATM   94  H39 UNL     1       5.120   2.714  -2.655  1.00  0.00           H  
HETATM   95  H40 UNL     1       7.921   1.016  -1.957  1.00  0.00           H  
HETATM   96  H41 UNL     1       6.975   2.172  -2.836  1.00  0.00           H  
HETATM   97  H42 UNL     1       8.273   3.425  -1.117  1.00  0.00           H  
HETATM   98  H43 UNL     1       7.270   2.617   0.148  1.00  0.00           H  
HETATM   99  H44 UNL     1       6.493   3.607  -1.141  1.00  0.00           H  
HETATM  100  H45 UNL     1      -1.158  -1.022   2.422  1.00  0.00           H  
CONECT    1    2    2   56   57
CONECT    2    3    4
CONECT    3   58   59   60
CONECT    4    5   54   61
CONECT    5    6   62
CONECT    6    7    7    8
CONECT    8    9   11   63
CONECT    9   10   64
CONECT   10   65   66   67
CONECT   11   12   13   68
CONECT   12   69
CONECT   13   14   14   20
CONECT   14   15   70
CONECT   15   16   17   17
CONECT   17   18   19
CONECT   18   71
CONECT   19   20   20   21
CONECT   20   72
CONECT   21   22
CONECT   22   23   24   26
CONECT   23   73   74   75
CONECT   24   25   76   77
CONECT   25   78   79   80
CONECT   26   27   53   81
CONECT   27   28   28   29
CONECT   29   30   33
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   85
CONECT   33   34   86
CONECT   34   35   35   36
CONECT   36   37   87
CONECT   37   38   49   49
CONECT   38   39   39   40
CONECT   40   41   88
CONECT   41   42   42   46
CONECT   42   43   89
CONECT   43   44   44   45
CONECT   45   90
CONECT   46   47   47   48
CONECT   48   91
CONECT   49   50   51
CONECT   50   92   93   94
CONECT   51   52   95   96
CONECT   52   97   98   99
CONECT   53   54  100
CONECT   54   55   55
END

HMDB0030447
     RDKit          3D
Phomopsin A
100102  0  0  0  0  0  0  0  0999 V2000
   -3.1988   -3.0287    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043   -2.5248    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5811   -3.1691    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -1.4840    1.7151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5621   -0.6117    1.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -0.5238    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -0.7519    1.7784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1545   -0.2147   -0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5133   -0.5197   -0.6873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7424   -1.9387   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8946    1.2324   -0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0919    1.8639   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    1.8504   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1354    2.9451    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907    3.6697    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8336    5.0264    2.5313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    3.2420    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    4.0030    2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    2.1500    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157    1.4504    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    1.9649    0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.3373    0.5564 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0834    1.6958    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    1.8342   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.6459   -1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1554    0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0908   -0.7442    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.7820    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.2632   -0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.3793   -2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -2.5461   -2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.7563   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.8055   -0.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0708   -0.6845   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.1649   -1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -0.7531   -0.7875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.0454   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.6734   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -1.7842    0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763   -0.3061    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8465   -1.1663    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299   -0.5969    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1991   -1.2225    2.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -2.3926    2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6516   -0.4629    4.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562   -2.4954    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246   -3.4139    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -2.9188   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    1.0736   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6103    1.7394   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    1.6849   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3408    2.9028   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -0.6656    1.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.7552    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -0.0162    3.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -3.8434   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -2.7227    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447   -2.9441    0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -4.2822    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997   -3.0164   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028   -2.1578    2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    0.2090    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166   -0.7990   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7437   -0.1903   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0457   -2.5271   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7631   -2.1724   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -2.3415    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406    1.3189   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    2.6417   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1877    3.2940    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    3.7530    2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187    0.5794   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    2.8106    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.2344    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.4533    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.3057   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269    2.9163   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.6546   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    1.8835   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.4635   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -0.4534   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.4643   -2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -1.6160   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -3.0893   -3.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -3.5612   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -2.2378    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.6846   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882    0.5165   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    0.4701    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9735    0.1893    4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755   -2.4753   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.1659   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.2643   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.7144   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9213    1.0163   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748    2.1718   -2.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    3.4250   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6170    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    3.6070   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.0216    2.4219 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  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 41 46  1  0
 46 47  2  0
 46 48  1  0
 37 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 26 53  1  0
 53 54  1  0
 54 55  2  0
 54  4  1  0
 20 13  1  0
 33 29  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  1
  5 62  1  0
  8 63  1  6
  9 64  1  0
 10 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  6
 12 69  1  0
 14 70  1  0
 18 71  1  0
 20 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  6
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  1
 36 87  1  0
 40 88  1  0
 42 89  1  0
 45 90  1  0
 48 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
 52 99  1  0
 53100  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phomopsin	HMDB
Phomopside b	HMDB
Phomopside a	HMDB
(2E)-2-{[(2E)-2-({[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(prop-1-en-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-4-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpent-2-en-1-ylidene]amino}but-2-enedioate	HMDB

Chemical Formula

C₃₆H₄₅ClN₆O₁₂

Average Molecular Weight

789.229

Monoisotopic Molecular Weight

788.278398641

IUPAC Name

(2E)-2-[(2E)-2-{[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-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)-14-chloro-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

64925-80-0

SMILES

[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC(Cl)=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/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1

InChI Key

FAFRRYBYQKPKSY-AJSRVUJESA-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 or derivatives
N-acyl-alpha-amino acid
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrroline carboxylic acid or derivatives
Alkyl aryl ether
Aralkylamine
Aryl chloride
Aryl halide
N-acyl-amine
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous amide
Tertiary carboxylic acid amide
Pyrroline
Amino acid
Lactam
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid
Organoheterocyclic compound
Secondary aliphatic amine
Secondary amine
Ether
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	1.64	ALOGPS
logP	-2.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	7.57	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	197.6 m³·mol⁻¹	ChemAxon
Polarizability	75.62 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]+	261.088	30932474
DeepCCS	[M-H]-	259.193	30932474
DeepCCS	[M-2H]-	293.136	30932474
DeepCCS	[M+Na]+	267.155	30932474
AllCCS	[M+H]+	268.8	32859911
AllCCS	[M+H-H2O]+	268.7	32859911
AllCCS	[M+NH4]+	268.9	32859911
AllCCS	[M+Na]+	268.9	32859911
AllCCS	[M-H]-	257.2	32859911
AllCCS	[M+Na-2H]-	261.6	32859911
AllCCS	[M+HCOO]-	266.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phomopsin A	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC(Cl)=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	7776.5	Standard polar	33892256
Phomopsin A	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC(Cl)=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	3864.7	Standard non polar	33892256
Phomopsin A	[H][C@]1(C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC)[C@@H](O)C2=CC(Cl)=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	6175.4	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 A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phomopsin A GC-MS (TMS_1_9) - 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 A 10V, Positive-QTOF	splash10-0076-0132001900-f51ce03e49cde5d092e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 20V, Positive-QTOF	splash10-00rx-7694521200-83f7ddb6d9d8de9e3b95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 40V, Positive-QTOF	splash10-03kd-9673000000-c629c0b7a3d70ea93080	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 10V, Negative-QTOF	splash10-004r-0011430900-8d7c589702cfb1213103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 20V, Negative-QTOF	splash10-00mo-3211112900-a8fefafa5544f3a6e775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 40V, Negative-QTOF	splash10-029x-9878440000-a29d9278fbc970f30ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 10V, Negative-QTOF	splash10-00p3-0003000900-58a8365b810ce0be0d88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 20V, Negative-QTOF	splash10-03ei-8249010800-b13a1bc7a997869aa059	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 40V, Negative-QTOF	splash10-01t9-8930001000-5afa9ae83e003a999f2b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 10V, Positive-QTOF	splash10-0zgl-0110629400-3c204e2539b5fa8c9e59	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 20V, Positive-QTOF	splash10-0uec-1410977200-70217645495a16b80677	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phomopsin A 40V, Positive-QTOF	splash10-08fr-6734901300-6c39182ee0b774a6f145	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

C00024794

Chemspider ID

4943049

KEGG Compound ID

C19955

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6438581

PDB ID

HOS

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 A (HMDB0030447)

MOL for HMDB0030447 (Phomopsin A)

3D MOL for HMDB0030447 (Phomopsin A)

3D SDF for HMDB0030447 (Phomopsin A)

3D-SDF for HMDB0030447 (Phomopsin A)

PDB for HMDB0030447 (Phomopsin A)

3D PDB for HMDB0030447 (Phomopsin A)

SMILES for HMDB0030447 (Phomopsin A)

INCHI for HMDB0030447 (Phomopsin A)

Structure for HMDB0030447 (Phomopsin A)

3D Structure for HMDB0030447 (Phomopsin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra