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Showing metabocard for Plicamycin (HMDB0015682)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:04 UTC
HMDB IDHMDB0015682
Secondary Accession Numbers
  • HMDB15682
Metabolite Identification
Common NamePlicamycin
DescriptionPlicamycin is only found in individuals that have used or taken this drug. It is an antineoplastic antibiotic produced by Streptomyces plicatus. It has been used in the treatment of testicular cancer, Paget's disease of bone, and, rarely, the management of hypercalcemia. The manufacturer discontinued plicamycin in 2000. Plicamycin is presumed to inhibit cellular and enzymic RNA synthesis by forming a complex with DNA. Plicamycin may also lower calcium serum levels by inhibiting the effect of parathyroid hormone upon osteoclasts or by blocking the hypercalcemic action of pharmacologic doses of vitamin D.
Structure
Data?1582753323
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015682 (Plicamycin)

 
  Mrv0541 02241214202D          

 76 83  0  0  1  0            999 V2000
   21.9292  -17.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2033  -17.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5028  -17.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4880  -18.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2560  -18.9193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9151  -18.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2854  -15.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5669  -14.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8664  -15.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8515  -16.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6119  -16.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.6391  -17.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6451  -12.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9162  -12.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2106  -12.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015682 (Plicamycin)

HMDB0015682
     RDKit          3D
Plicamycin
152159  0  0  0  0  0  0  0  0999 V2000
   -0.1337   -4.4388   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -3.9417   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.2033   -0.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8154   -5.1540    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -5.5391    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -5.7012    2.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8792   -5.2634    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -5.6574    3.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4823   -4.3535    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -6.1113    2.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.9658    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6645   -2.0037    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.4643   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.2030   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.7181   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -0.4585   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.0202   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    0.2674   -1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123    0.1383   -0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5970    1.3652   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9274    0.8163    0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7389    1.6851    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1355    1.4012    1.9660 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7296    2.5897    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1813    3.8202    2.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.3478    3.6070    1.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6971    0.0055   -3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    0.2527   -4.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.4785   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9787   -0.5162   -3.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.2341   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9517   -1.2442    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -1.5217    0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0875   -0.1376   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958    0.0002   -1.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9099    1.2223   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5188    2.1188   -1.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5839    3.2942   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422    4.5066   -2.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3097    5.7032   -2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    4.2351   -3.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    4.7935   -1.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5581    5.0761   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059    3.7069   -0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2588    3.8667    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    2.4297   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804   -1.1577   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5684   -1.1611   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -1.0306    1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8967   -0.5823    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509   -0.0716    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.1916    2.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2037   -0.5187    3.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.8364    2.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7678    0.1852    3.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -1.8750    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -4.2290   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015682 (Plicamycin)

 
  Mrv0541 02241214202D          

 76 83  0  0  1  0            999 V2000
   21.9292  -17.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2033  -17.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5028  -17.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4880  -18.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2560  -18.9193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9151  -18.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2854  -15.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5669  -14.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8664  -15.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8515  -16.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6119  -16.3948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2712  -15.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6391  -17.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6451  -12.6159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9162  -12.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2106  -12.6426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1867  -13.4674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9569  -13.8681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6625  -13.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1612  -11.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4517  -11.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7372  -11.8634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7372  -12.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4467  -13.0980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1612  -12.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1711   -9.3798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711  -10.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8855  -10.6173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6000  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8855   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0289  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0289   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3145   -8.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4579  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4579   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869  -10.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8869   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6013  -10.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3158  -10.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3158   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6013   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8855  -11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4566  -10.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7447  -10.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7447   -9.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0303   -8.9673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1738  -10.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1738   -9.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4592   -8.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3571  -12.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0303   -8.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6013  -11.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724  -11.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7435  -11.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4592   -8.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8730   -8.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3305   -7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4908  -12.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9840  -14.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4466  -13.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0116  -11.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0191  -13.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4896  -13.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1562  -14.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7926  -17.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726  -19.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8394  -19.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8214  -18.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1812  -16.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3058  -10.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
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 26 47  1  1  0  0  0
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 27 49  1  6  0  0  0
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 51 52  1  0  0  0  0
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 16 64  1  1  0  0  0
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  7 65  1  1  0  0  0
  1 13  1  1  0  0  0
  9 70  1  1  0  0  0
  3 71  1  1  0  0  0
  5 72  1  1  0  0  0
  5 73  1  6  0  0  0
  4 74  1  6  0  0  0
 10 75  1  1  0  0  0
 32 76  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015682

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1

> <INCHI_KEY>
CFCUWKMKBJTWLW-BKHRDMLASA-N

> <FORMULA>
C52H76O24

> <MOLECULAR_WEIGHT>
1085.1454

> <EXACT_MASS>
1084.47265336

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
114.41294542859433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
2.072890882666668

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.779212630730843

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.491704000969955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5756061501231677

> <JCHEM_POLAR_SURFACE_AREA>
358.20000000000005

> <JCHEM_REFRACTIVITY>
257.00910000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plicamycin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015682 (Plicamycin)

HMDB0015682
     RDKit          3D
Plicamycin
152159  0  0  0  0  0  0  0  0999 V2000
   -0.1337   -4.4388   -2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -3.9417   -1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -4.2033   -0.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8154   -5.1540    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282   -5.5391    0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -5.7012    2.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8792   -5.2634    2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -5.6574    3.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4823   -4.3535    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -6.1113    2.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -2.9658    0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6645   -2.0037    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.4643   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.2030   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -0.7181   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844   -0.4585   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.0202   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0105    0.2674   -1.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7123    0.1383   -0.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5970    1.3652   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9274    0.8163    0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7389    1.6851    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1355    1.4012    1.9660 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7296    2.5897    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1813    3.8202    2.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1516    4.3905    1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3478    3.6070    1.2137 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1713    4.7535    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1879    2.4203    1.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1129    2.0371    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5180    1.3327    2.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.2058   -1.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8338   -0.2248   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5877   -0.9155   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2050   -0.8817   -3.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4917   -1.0340   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.2575   -3.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8302    0.7672   -4.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.0055   -3.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1614    0.2527   -4.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.4785   -2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.7446   -2.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787   -0.5162   -3.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -1.2341   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -1.5199   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -1.2057   -2.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.1595   -0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9517   -1.2442    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -1.5217    0.7769 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2357   -0.4563    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -0.5211    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5392    0.2530    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892   -0.4216    0.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0875   -0.1376   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5958    0.0002   -1.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9099    1.2223   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5188    2.1188   -1.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5839    3.2942   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422    4.5066   -2.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3097    5.7032   -2.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6046    4.2351   -3.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5015    4.7935   -1.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5581    5.0761   -2.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059    3.7069   -0.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2588    3.8667    0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    2.4297   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804   -1.1577   -0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5684   -1.1611   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -1.0306    1.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8967   -0.5823    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509   -0.0716    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.1916    2.5035 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2037   -0.5187    3.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.8364    2.9357 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7678    0.1852    3.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979   -1.8750    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -4.2290   -3.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -4.1850   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -5.5623   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -4.7519   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -6.8191    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -5.2029    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -6.4240    3.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748   -3.7415    3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -3.8111    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -4.4887    4.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -7.0814    2.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -3.1859    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.1456    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -2.4300    1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -1.3804    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.6775    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0543   -0.0435    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7284    1.8584   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0869    1.9819    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084   -0.0490    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7459    0.4529    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3043    2.4946    3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6498    2.6212    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4528    4.5927    2.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2107    3.9632    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0333    3.5381    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5729    5.5616    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8945    2.7508    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5230    1.0144    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0029    2.7170    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6007    2.1303   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4652    0.9747   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1625   -0.5494   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1840   -1.8603   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889   -1.3114   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9325   -1.5169   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2805    0.1415   -3.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    0.1323   -4.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989    1.8207   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364    0.7049   -5.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.2016   -5.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -0.5758   -4.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -2.9359   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -2.4562    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.6902   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.5073    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -1.5953    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -1.5228    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    0.8549   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7085   -0.8696   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -0.0356   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5764    1.5948   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    2.9666   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560    3.5226   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    6.5844   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700    6.0155   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    5.4696   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9840    3.3463   -3.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.7025   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1211    4.2923   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0178    3.8427   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024    2.9307    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0121    3.9643    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    4.6799    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7544   -2.1015   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   -2.0656   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4167   -2.0152    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320   -1.1554    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    0.5148    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5823   -0.8402    3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.9111    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822    0.1160    4.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -1.2840    3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.2747    4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    1.2187    2.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -0.0779    2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 17 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 59 60  1  0
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 51 72  1  0
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 72 74  1  0
 74 75  1  0
 74 76  1  0
 47 11  1  0
 76 49  1  0
 44 13  1  0
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 41 15  1  0
 66 57  1  0
 36 19  1  0
 31 23  1  0
  1 77  1  0
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  3 80  1  6
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 40117  1  0
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 70146  1  0
 72147  1  6
 73148  1  0
 74149  1  1
 75150  1  0
 75151  1  0
 75152  1  0
M  END
Download

PDB for HMDB0015682 (Plicamycin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      40.935 -32.963   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      39.579 -32.239   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      38.272 -33.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.244 -34.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.678 -35.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.908 -34.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.466 -28.251   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      42.125 -27.534   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      40.817 -28.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.789 -29.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.209 -30.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.440 -29.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      42.260 -32.139   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      46.004 -23.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      44.644 -22.802   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      43.326 -23.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.282 -25.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.720 -25.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.037 -25.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.901 -22.140   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      32.577 -21.375   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      31.243 -22.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.243 -23.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.567 -24.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.901 -23.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.919 -17.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.919 -19.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.253 -19.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.587 -19.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.587 -17.509   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      35.253 -16.739   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      39.254 -19.049   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.254 -17.509   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.920 -16.739   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      40.588 -19.819   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.921 -19.049   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.921 -17.509   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.588 -16.739   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.255 -19.819   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.589 -19.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.589 -17.509   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.255 -16.739   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.922 -19.819   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.256 -19.049   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.256 -17.509   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.922 -16.739   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.586 -16.739   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      35.253 -21.359   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      32.586 -19.819   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      49.923 -19.049   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      49.923 -17.509   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.590 -16.739   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      52.591 -19.049   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      52.591 -17.509   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      51.257 -16.739   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      47.333 -22.745   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      48.590 -15.199   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      45.922 -21.359   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      43.255 -21.359   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      40.588 -21.359   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      51.257 -15.199   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      53.896 -16.755   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      47.284 -14.445   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      41.983 -22.817   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      44.770 -27.440   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      32.567 -25.979   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      29.888 -21.363   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      29.902 -24.459   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      41.981 -25.904   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      39.492 -27.640   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      36.946 -32.345   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      38.589 -36.636   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      40.767 -36.636   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      37.000 -35.415   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      39.538 -30.714   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      37.904 -19.828   0.000  0.00  0.00           C+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   71                                                  
CONECT    4    3    5   74                                                  
CONECT    5    4    6   72   73                                             
CONECT    6    5    1                                                       
CONECT    7    8   12   65                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   70                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11    1                                                       
CONECT   14   15   19   56                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   64                                                  
CONECT   17   16   18   69                                                  
CONECT   18   17   19   65                                                  
CONECT   19   18   14                                                       
CONECT   20   21   25   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   20                                                       
CONECT   26   27   31   47                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   26                                                       
CONECT   32   33   35   76                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   30                                                       
CONECT   35   32   36   60                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   33                                                       
CONECT   39   36   40   59                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   37                                                       
CONECT   43   40   44   58                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   41                                                       
CONECT   47   26                                                            
CONECT   48   28   20                                                       
CONECT   49   27                                                            
CONECT   50   51                                                            
CONECT   51   50   52   55                                                  
CONECT   52   51   45   57                                                  
CONECT   53   54                                                            
CONECT   54   55   53   62                                                  
CONECT   55   54   51   61                                                  
CONECT   56   44   14                                                       
CONECT   57   52   63                                                       
CONECT   58   43                                                            
CONECT   59   39                                                            
CONECT   60   35                                                            
CONECT   61   55                                                            
CONECT   62   54                                                            
CONECT   63   57                                                            
CONECT   64   16                                                            
CONECT   65   18    7                                                       
CONECT   66   24                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   17                                                            
CONECT   70    9                                                            
CONECT   71    3                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    4                                                            
CONECT   75   10                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0015682 (Plicamycin)

COMPND    HMDB0015682
HETATM    1  C1  UNL     1      -0.134  -4.439  -2.413  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.786  -3.942  -1.290  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.079  -4.203  -0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.815  -5.154   0.749  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.928  -5.539   0.384  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.345  -5.701   2.032  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.879  -5.263   2.459  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.398  -5.657   3.127  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.482  -4.354   3.843  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.607  -6.111   2.617  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.393  -2.966   0.560  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.664  -2.004   0.987  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.450  -1.464  -0.166  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.796  -1.203  -0.045  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.520  -0.718  -1.116  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.884  -0.459  -0.988  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.667   0.020  -2.006  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.010   0.267  -1.840  1.00  0.00           O  
HETATM   19  C14 UNL     1      -7.712   0.138  -0.679  1.00  0.00           C  
HETATM   20  C15 UNL     1      -8.597   1.365  -0.378  1.00  0.00           C  
HETATM   21  C16 UNL     1      -9.927   0.816   0.063  1.00  0.00           C  
HETATM   22  O6  UNL     1     -10.739   1.685   0.699  1.00  0.00           O  
HETATM   23  C17 UNL     1     -11.135   1.401   1.966  1.00  0.00           C  
HETATM   24  C18 UNL     1     -10.730   2.590   2.847  1.00  0.00           C  
HETATM   25  C19 UNL     1     -11.181   3.820   2.118  1.00  0.00           C  
HETATM   26  O7  UNL     1     -10.152   4.390   1.358  1.00  0.00           O  
HETATM   27  C20 UNL     1     -12.348   3.607   1.214  1.00  0.00           C  
HETATM   28  O8  UNL     1     -13.171   4.754   1.259  1.00  0.00           O  
HETATM   29  C21 UNL     1     -13.188   2.420   1.551  1.00  0.00           C  
HETATM   30  C22 UNL     1     -14.113   2.037   0.390  1.00  0.00           C  
HETATM   31  O9  UNL     1     -12.518   1.333   2.044  1.00  0.00           O  
HETATM   32  C23 UNL     1     -10.531   0.206  -1.202  1.00  0.00           C  
HETATM   33  O10 UNL     1     -11.834  -0.225  -0.989  1.00  0.00           O  
HETATM   34  C24 UNL     1      -9.588  -0.916  -1.593  1.00  0.00           C  
HETATM   35  C25 UNL     1      -9.205  -0.882  -3.056  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.492  -1.034  -0.753  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.068   0.258  -3.229  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.830   0.767  -4.370  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.697   0.006  -3.388  1.00  0.00           C  
HETATM   40  O12 UNL     1      -3.161   0.253  -4.600  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.934  -0.478  -2.335  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.564  -0.745  -2.455  1.00  0.00           C  
HETATM   43  O13 UNL     1      -0.979  -0.516  -3.638  1.00  0.00           O  
HETATM   44  C31 UNL     1      -0.835  -1.234  -1.370  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.601  -1.520  -1.443  1.00  0.00           C  
HETATM   46  O14 UNL     1       1.207  -1.206  -2.490  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.350  -2.160  -0.337  1.00  0.00           C  
HETATM   48  O15 UNL     1       1.952  -1.244   0.523  1.00  0.00           O  
HETATM   49  C34 UNL     1       3.295  -1.522   0.777  1.00  0.00           C  
HETATM   50  C35 UNL     1       4.236  -0.456   0.266  1.00  0.00           C  
HETATM   51  C36 UNL     1       5.494  -0.521   1.058  1.00  0.00           C  
HETATM   52  O16 UNL     1       6.539   0.253   0.637  1.00  0.00           O  
HETATM   53  C37 UNL     1       7.689  -0.422   0.345  1.00  0.00           C  
HETATM   54  C38 UNL     1       8.087  -0.138  -1.081  1.00  0.00           C  
HETATM   55  C39 UNL     1       9.596   0.000  -1.111  1.00  0.00           C  
HETATM   56  O17 UNL     1       9.910   1.222  -0.518  1.00  0.00           O  
HETATM   57  C40 UNL     1      10.519   2.119  -1.393  1.00  0.00           C  
HETATM   58  C41 UNL     1       9.584   3.294  -1.526  1.00  0.00           C  
HETATM   59  C42 UNL     1      10.242   4.507  -2.113  1.00  0.00           C  
HETATM   60  C43 UNL     1       9.310   5.703  -2.136  1.00  0.00           C  
HETATM   61  O18 UNL     1      10.605   4.235  -3.428  1.00  0.00           O  
HETATM   62  C44 UNL     1      11.501   4.793  -1.346  1.00  0.00           C  
HETATM   63  O19 UNL     1      12.558   5.076  -2.193  1.00  0.00           O  
HETATM   64  C45 UNL     1      11.906   3.707  -0.403  1.00  0.00           C  
HETATM   65  C46 UNL     1      11.259   3.867   0.967  1.00  0.00           C  
HETATM   66  O20 UNL     1      11.758   2.430  -0.882  1.00  0.00           O  
HETATM   67  C47 UNL     1      10.180  -1.158  -0.324  1.00  0.00           C  
HETATM   68  O21 UNL     1      11.568  -1.161  -0.358  1.00  0.00           O  
HETATM   69  C48 UNL     1       9.767  -1.031   1.119  1.00  0.00           C  
HETATM   70  C49 UNL     1      10.897  -0.582   2.014  1.00  0.00           C  
HETATM   71  O22 UNL     1       8.751  -0.072   1.212  1.00  0.00           O  
HETATM   72  C50 UNL     1       5.169  -0.192   2.504  1.00  0.00           C  
HETATM   73  O23 UNL     1       6.204  -0.519   3.374  1.00  0.00           O  
HETATM   74  C51 UNL     1       3.872  -0.836   2.936  1.00  0.00           C  
HETATM   75  C52 UNL     1       2.768   0.185   3.102  1.00  0.00           C  
HETATM   76  O24 UNL     1       3.498  -1.875   2.100  1.00  0.00           O  
HETATM   77  H1  UNL     1      -0.696  -4.229  -3.347  1.00  0.00           H  
HETATM   78  H2  UNL     1       0.943  -4.185  -2.464  1.00  0.00           H  
HETATM   79  H3  UNL     1      -0.160  -5.562  -2.318  1.00  0.00           H  
HETATM   80  H4  UNL     1       0.858  -4.752  -0.444  1.00  0.00           H  
HETATM   81  H5  UNL     1      -0.210  -6.819   1.850  1.00  0.00           H  
HETATM   82  H6  UNL     1       0.955  -5.203   3.454  1.00  0.00           H  
HETATM   83  H7  UNL     1      -1.076  -6.424   3.891  1.00  0.00           H  
HETATM   84  H8  UNL     1      -0.575  -3.742   3.804  1.00  0.00           H  
HETATM   85  H9  UNL     1      -2.384  -3.811   3.429  1.00  0.00           H  
HETATM   86  H10 UNL     1      -1.726  -4.489   4.938  1.00  0.00           H  
HETATM   87  H11 UNL     1      -2.765  -7.081   2.746  1.00  0.00           H  
HETATM   88  H12 UNL     1       1.022  -3.186   1.465  1.00  0.00           H  
HETATM   89  H13 UNL     1      -0.157  -1.146   1.469  1.00  0.00           H  
HETATM   90  H14 UNL     1      -1.400  -2.430   1.690  1.00  0.00           H  
HETATM   91  H15 UNL     1      -3.293  -1.380   0.897  1.00  0.00           H  
HETATM   92  H16 UNL     1      -5.282  -0.677   0.006  1.00  0.00           H  
HETATM   93  H17 UNL     1      -7.054  -0.043   0.204  1.00  0.00           H  
HETATM   94  H18 UNL     1      -8.728   1.858  -1.377  1.00  0.00           H  
HETATM   95  H19 UNL     1      -8.087   1.982   0.359  1.00  0.00           H  
HETATM   96  H20 UNL     1      -9.708  -0.049   0.735  1.00  0.00           H  
HETATM   97  H21 UNL     1     -10.746   0.453   2.380  1.00  0.00           H  
HETATM   98  H22 UNL     1     -11.304   2.495   3.791  1.00  0.00           H  
HETATM   99  H23 UNL     1      -9.650   2.621   2.977  1.00  0.00           H  
HETATM  100  H24 UNL     1     -11.453   4.593   2.892  1.00  0.00           H  
HETATM  101  H25 UNL     1     -10.211   3.963   0.461  1.00  0.00           H  
HETATM  102  H26 UNL     1     -12.033   3.538   0.154  1.00  0.00           H  
HETATM  103  H27 UNL     1     -12.573   5.562   1.333  1.00  0.00           H  
HETATM  104  H28 UNL     1     -13.894   2.751   2.371  1.00  0.00           H  
HETATM  105  H29 UNL     1     -14.523   1.014   0.572  1.00  0.00           H  
HETATM  106  H30 UNL     1     -15.003   2.717   0.349  1.00  0.00           H  
HETATM  107  H31 UNL     1     -13.601   2.130  -0.583  1.00  0.00           H  
HETATM  108  H32 UNL     1     -10.465   0.975  -2.000  1.00  0.00           H  
HETATM  109  H33 UNL     1     -12.162  -0.549  -1.867  1.00  0.00           H  
HETATM  110  H34 UNL     1     -10.184  -1.860  -1.423  1.00  0.00           H  
HETATM  111  H35 UNL     1      -8.189  -1.311  -3.223  1.00  0.00           H  
HETATM  112  H36 UNL     1      -9.933  -1.517  -3.628  1.00  0.00           H  
HETATM  113  H37 UNL     1      -9.281   0.141  -3.472  1.00  0.00           H  
HETATM  114  H38 UNL     1      -6.733   0.132  -4.483  1.00  0.00           H  
HETATM  115  H39 UNL     1      -6.199   1.821  -4.229  1.00  0.00           H  
HETATM  116  H40 UNL     1      -5.236   0.705  -5.306  1.00  0.00           H  
HETATM  117  H41 UNL     1      -2.332   0.202  -5.042  1.00  0.00           H  
HETATM  118  H42 UNL     1      -0.131  -0.576  -4.067  1.00  0.00           H  
HETATM  119  H43 UNL     1       2.053  -2.936  -0.716  1.00  0.00           H  
HETATM  120  H44 UNL     1       3.524  -2.456   0.185  1.00  0.00           H  
HETATM  121  H45 UNL     1       4.436  -0.690  -0.809  1.00  0.00           H  
HETATM  122  H46 UNL     1       3.693   0.507   0.375  1.00  0.00           H  
HETATM  123  H47 UNL     1       5.837  -1.595   1.068  1.00  0.00           H  
HETATM  124  H48 UNL     1       7.610  -1.523   0.456  1.00  0.00           H  
HETATM  125  H49 UNL     1       7.665   0.855  -1.353  1.00  0.00           H  
HETATM  126  H50 UNL     1       7.709  -0.870  -1.802  1.00  0.00           H  
HETATM  127  H51 UNL     1       9.891  -0.036  -2.179  1.00  0.00           H  
HETATM  128  H52 UNL     1      10.576   1.595  -2.373  1.00  0.00           H  
HETATM  129  H53 UNL     1       8.751   2.967  -2.216  1.00  0.00           H  
HETATM  130  H54 UNL     1       9.056   3.523  -0.565  1.00  0.00           H  
HETATM  131  H55 UNL     1       9.804   6.584  -1.651  1.00  0.00           H  
HETATM  132  H56 UNL     1       9.070   6.016  -3.171  1.00  0.00           H  
HETATM  133  H57 UNL     1       8.322   5.470  -1.651  1.00  0.00           H  
HETATM  134  H58 UNL     1      10.984   3.346  -3.554  1.00  0.00           H  
HETATM  135  H59 UNL     1      11.313   5.702  -0.737  1.00  0.00           H  
HETATM  136  H60 UNL     1      13.121   4.292  -2.391  1.00  0.00           H  
HETATM  137  H61 UNL     1      13.018   3.843  -0.240  1.00  0.00           H  
HETATM  138  H62 UNL     1      10.702   2.931   1.173  1.00  0.00           H  
HETATM  139  H63 UNL     1      12.012   3.964   1.751  1.00  0.00           H  
HETATM  140  H64 UNL     1      10.503   4.680   0.979  1.00  0.00           H  
HETATM  141  H65 UNL     1       9.754  -2.102  -0.754  1.00  0.00           H  
HETATM  142  H66 UNL     1      11.952  -2.066  -0.240  1.00  0.00           H  
HETATM  143  H67 UNL     1       9.417  -2.015   1.534  1.00  0.00           H  
HETATM  144  H68 UNL     1      11.832  -1.155   1.856  1.00  0.00           H  
HETATM  145  H69 UNL     1      11.042   0.515   2.025  1.00  0.00           H  
HETATM  146  H70 UNL     1      10.582  -0.840   3.069  1.00  0.00           H  
HETATM  147  H71 UNL     1       5.021   0.911   2.576  1.00  0.00           H  
HETATM  148  H72 UNL     1       6.282   0.116   4.131  1.00  0.00           H  
HETATM  149  H73 UNL     1       4.060  -1.284   3.934  1.00  0.00           H  
HETATM  150  H74 UNL     1       2.436   0.275   4.171  1.00  0.00           H  
HETATM  151  H75 UNL     1       3.140   1.219   2.837  1.00  0.00           H  
HETATM  152  H76 UNL     1       1.850  -0.078   2.537  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3
CONECT    3    4   11   80
CONECT    4    5    5    6
CONECT    6    7    8   81
CONECT    7   82
CONECT    8    9   10   83
CONECT    9   84   85   86
CONECT   10   87
CONECT   11   12   47   88
CONECT   12   13   89   90
CONECT   13   14   14   44
CONECT   14   15   91
CONECT   15   16   16   41
CONECT   16   17   92
CONECT   17   18   37   37
CONECT   18   19
CONECT   19   20   36   93
CONECT   20   21   94   95
CONECT   21   22   32   96
CONECT   22   23
CONECT   23   24   31   97
CONECT   24   25   98   99
CONECT   25   26   27  100
CONECT   26  101
CONECT   27   28   29  102
CONECT   28  103
CONECT   29   30   31  104
CONECT   30  105  106  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   36  110
CONECT   35  111  112  113
CONECT   37   38   39
CONECT   38  114  115  116
CONECT   39   40   41   41
CONECT   40  117
CONECT   41   42
CONECT   42   43   44   44
CONECT   43  118
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  119
CONECT   48   49
CONECT   49   50   76  120
CONECT   50   51  121  122
CONECT   51   52   72  123
CONECT   52   53
CONECT   53   54   71  124
CONECT   54   55  125  126
CONECT   55   56   67  127
CONECT   56   57
CONECT   57   58   66  128
CONECT   58   59  129  130
CONECT   59   60   61   62
CONECT   60  131  132  133
CONECT   61  134
CONECT   62   63   64  135
CONECT   63  136
CONECT   64   65   66  137
CONECT   65  138  139  140
CONECT   67   68   69  141
CONECT   68  142
CONECT   69   70   71  143
CONECT   70  144  145  146
CONECT   72   73   74  147
CONECT   73  148
CONECT   74   75   76  149
CONECT   75  150  151  152
END
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SMILES for HMDB0015682 (Plicamycin)

CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
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INCHI for HMDB0015682 (Plicamycin)

InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Aureolic acidChEBI
MithracinChEBI
MithramycineChEBI
MithramycinumChEBI
PlicamycineChEBI
PlicamycinumChEBI
AureolateGenerator
MithramycinHMDB
MitramycinHMDB
Acid, aureolicHMDB
PlicamycinChEBI
Chemical FormulaC52H76O24
Average Molecular Weight1085.1454
Monoisotopic Molecular Weight1084.47265336
IUPAC Name(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7-methyl-1,2,3,4-tetrahydroanthracen-1-one
Traditional Nameplicamycin
CAS Registry Number18378-89-7
SMILES
CO[C@@H]([C@@H]1CC2=CC3=CC(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)=C(C)C(O)=C3C(O)=C2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O
InChI Identifier
InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
InChI KeyCFCUWKMKBJTWLW-BKHRDMLASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Anthracene
  • Glycosyl compound
  • 1-naphthol
  • O-glycosyl compound
  • Tetralin
  • Aryl ketone
  • Aryl alkyl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Oxane
  • Acyloin
  • Beta-hydroxy ketone
  • Vinylogous acid
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP-0.23ALOGPS
logP2.07ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area358.2 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity257.01 m³·mol⁻¹ChemAxon
Polarizability114.41 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+305.932859911
AllCCS[M+H-H2O]+306.632859911
AllCCS[M+NH4]+305.232859911
AllCCS[M+Na]+305.032859911
AllCCS[M-H]-293.032859911
AllCCS[M+Na-2H]-299.232859911
AllCCS[M+HCOO]-305.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 10V, Positive-QTOFsplash10-03y3-9100016257-067c1642fb05fdd5beab2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 20V, Positive-QTOFsplash10-01si-4520359152-562f0b3a9ce4eb9754c22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 40V, Positive-QTOFsplash10-06ur-9600024230-fcc0390fb09dba74664d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 10V, Negative-QTOFsplash10-0ae9-9100000012-107b6055e6832c35bab32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 20V, Negative-QTOFsplash10-056r-9000011330-488aea5f5f3bd38334b92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 40V, Negative-QTOFsplash10-0bu0-5000216981-3ec645cfcd0ceae049e32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 10V, Positive-QTOFsplash10-0a4r-3100000196-9d01f494529d9687a4072021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 20V, Positive-QTOFsplash10-052r-9600001087-1f5006a1e466f55bc4ee2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 40V, Positive-QTOFsplash10-052b-9200000020-9ab00bd5d36442ec68ea2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 10V, Negative-QTOFsplash10-001i-9000000002-5c0762898b561f295fae2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 20V, Negative-QTOFsplash10-0553-9600000045-d22aefd7c1d7b87b5ef02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plicamycin 40V, Negative-QTOFsplash10-01r6-9400000051-46c9171380b7b011b28e2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06810 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06810 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06810
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00049230
Chemspider ID143544
KEGG Compound IDC12389
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPlicamycin
METLIN IDNot Available
PubChem Compound163659
PDB IDNot Available
ChEBI ID31856
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wohlert SE, Kunzel E, Machinek R, Mendez C, Salas JA, Rohr J: The structure of mithramycin reinvestigated. J Nat Prod. 1999 Jan;62(1):119-21. [PubMed:9917296 ]