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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:04:48 UTC

Update Date

2021-09-26 23:00:31 UTC

HMDB ID

HMDB0249564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

calphostin C

Description

calphostin C, also known as ucn 1028 C, belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. Based on a literature review a significant number of articles have been published on calphostin C. This compound has been identified in human blood as reported by (PMID: 31557052 ). Calphostin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically calphostin C is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112106052D          

 58 64  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12 25  1  0  0  0  0
  7 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 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
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
M  END

HMDB0249564
     RDKit          3D
calphostin C
 96102  0  0  0  0  0  0  0  0999 V2000
   -1.9399   -1.8260    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1845    3.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.0035    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.2226    3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.1873    4.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.3647    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    3.5593    3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    3.5657    4.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    4.6796    2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    4.7074    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    5.9155    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    7.0773    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    3.5426    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4876   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    4.6430   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    5.9098   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    7.0354   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    4.5675   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.3811   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    3.3338   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    2.2040   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.0511   -3.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.9298   -4.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.1054   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.2538   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.0007   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.1142   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.9599   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -2.3739   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -3.0120   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -2.7881    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.7682    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -4.3594    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -4.2016    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -5.2092    3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -5.6027    4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -5.0247    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -4.0140    3.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -3.6355    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    1.0884   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.1458    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.0046    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.2376    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.0558    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0614    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.0491    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.6876   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.4611   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.5938   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -2.2263   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -2.1091   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -1.7468   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -1.4950   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.1262   -5.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.6104   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -1.9723   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    2.3729    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    2.2499   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.5246    4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.5420    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -2.9452    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.6740    5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    5.6349    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    7.9289    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    6.8472    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    7.2995    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    7.9984   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    7.0721   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    6.8993   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    5.4729   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.4037   -5.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.7519   -4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.3335   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.5334   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.4626    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -0.5906   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -3.0714   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.6120   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -2.3523   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -3.8495   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -5.6720    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -6.3986    4.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -5.3389    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -3.5770    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.8409    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -1.2899   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.1239    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.0766    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.1680    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.0216    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.1562    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.2968   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.6529   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.9342   -4.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -1.4140   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -2.0640   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 41 57  1  0
 40 58  1  0
 42  3  1  0
 56 50  1  0
 57  6  2  0
 57 13  1  0
 58 14  1  0
 58 21  2  0
 39 34  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  9 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 23 71  1  0
 26 72  1  0
 26 73  1  0
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 38 84  1  0
 39 85  1  0
 43 86  1  0
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 44 88  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 51 92  1  0
 52 93  1  0
 54 94  1  0
 55 95  1  0
 56 96  1  0
M  END

  Mrv1652309112106052D          

 58 64  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12 25  1  0  0  0  0
  7 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 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
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249564

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C4=CC=CC=C4)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3

> <INCHI_KEY>
LSUTUUOITDQYNO-UHFFFAOYSA-N

> <FORMULA>
C44H38O14

> <MOLECULAR_WEIGHT>
790.774

> <EXACT_MASS>
790.226155904

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
80.20105540267784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,10-dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoate

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
7.721836935999998

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.821845710363893

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.216325488384638

> <JCHEM_PKA_STRONGEST_BASIC>
3.6629969962836113

> <JCHEM_POLAR_SURFACE_AREA>
193.57999999999996

> <JCHEM_REFRACTIVITY>
212.99059999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calphostin C

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249564
     RDKit          3D
calphostin C
 96102  0  0  0  0  0  0  0  0999 V2000
   -1.9399   -1.8260    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1845    3.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.0035    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.2226    3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.1873    4.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.3647    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    3.5593    3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    3.5657    4.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    4.6796    2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    4.7074    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    5.9155    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    7.0773    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    3.5426    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4876   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    4.6430   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    5.9098   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    7.0354   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    4.5675   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.3811   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    3.3338   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    2.2040   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.0511   -3.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.9298   -4.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.1054   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.2538   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.0007   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.1142   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.9599   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -2.3739   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -3.0120   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -2.7881    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.7682    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -4.3594    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -4.2016    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -5.2092    3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -5.6027    4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -5.0247    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -4.0140    3.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -3.6355    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    1.0884   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.1458    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.0046    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.2376    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.0558    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0614    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.0491    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.6876   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.4611   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.5938   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -2.2263   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -2.1091   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -1.7468   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -1.4950   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.1262   -5.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.6104   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -1.9723   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    2.3729    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    2.2499   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.5246    4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.5420    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -2.9452    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.6740    5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    5.6349    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    7.9289    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    6.8472    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    7.2995    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    7.9984   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    7.0721   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    6.8993   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    5.4729   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.4037   -5.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.7519   -4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.3335   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.5334   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.4626    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -0.5906   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -3.0714   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.6120   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -2.3523   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -3.8495   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -5.6720    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -6.3986    4.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -5.3389    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -3.5770    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.8409    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -1.2899   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.1239    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.0766    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.1680    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.0216    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.1562    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.2968   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.6529   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.9342   -4.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -1.4140   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -2.0640   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
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 13 14  2  0
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 56 96  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   13   18                                                  
CONECT   24   22    4   25                                                  
CONECT   25   24   12    7                                                  
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   20   41                                                       
CONECT   41   40                                                            
CONECT   42   19                                                            
CONECT   43   14   44                                                       
CONECT   44   43                                                            
CONECT   45   11   46                                                       
CONECT   46   45                                                            
CONECT   47    6                                                            
CONECT   48    5   49                                                       
CONECT   49   48                                                            
CONECT   50    2   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0249564
HETATM    1  C1  UNL     1      -1.940  -1.826   3.851  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.779  -1.185   3.438  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.654   0.003   2.771  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.546   1.223   3.466  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.575   1.187   4.800  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.422   2.365   2.726  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.179   3.559   3.374  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.188   3.566   4.630  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.058   4.680   2.660  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.075   4.707   1.260  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.341   5.915   0.727  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.590   7.077   1.534  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.168   3.543   0.593  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.136   3.488  -0.787  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.008   4.643  -1.492  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.196   5.910  -1.042  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.305   7.035  -1.912  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.096   4.568  -2.893  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.306   3.381  -3.527  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.384   3.334  -4.784  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.440   2.204  -2.827  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.748   1.051  -3.482  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.835   0.930  -4.813  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.994  -0.105  -2.696  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.295  -1.254  -3.414  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.126  -2.001  -3.814  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.932  -0.114  -1.352  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.940  -0.960  -0.636  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.211  -2.374  -0.747  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.753  -3.012  -1.989  1.00  0.00           C  
HETATM   31  O9  UNL     1      -3.147  -2.788   0.302  1.00  0.00           O  
HETATM   32  C23 UNL     1      -2.881  -3.768   1.202  1.00  0.00           C  
HETATM   33  O10 UNL     1      -1.753  -4.359   1.130  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.791  -4.202   2.255  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.445  -5.209   3.139  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.328  -5.603   4.131  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.571  -5.025   4.289  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.920  -4.014   3.405  1.00  0.00           C  
HETATM   39  C29 UNL     1      -5.033  -3.636   2.426  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.571   1.088  -0.682  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.556   1.146   0.657  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.638   0.005   1.398  1.00  0.00           C  
HETATM   43  C33 UNL     1       0.078  -1.238   0.813  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.582  -1.056   1.204  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.925  -1.061   2.620  1.00  0.00           C  
HETATM   46  O11 UNL     1       2.360  -2.049   0.551  1.00  0.00           O  
HETATM   47  C36 UNL     1       3.282  -1.688  -0.379  1.00  0.00           C  
HETATM   48  O12 UNL     1       3.464  -0.461  -0.675  1.00  0.00           O  
HETATM   49  O13 UNL     1       4.071  -2.594  -1.054  1.00  0.00           O  
HETATM   50  C37 UNL     1       5.014  -2.226  -2.000  1.00  0.00           C  
HETATM   51  C38 UNL     1       4.610  -2.109  -3.311  1.00  0.00           C  
HETATM   52  C39 UNL     1       5.482  -1.747  -4.325  1.00  0.00           C  
HETATM   53  C40 UNL     1       6.799  -1.495  -4.010  1.00  0.00           C  
HETATM   54  O14 UNL     1       7.694  -1.126  -5.033  1.00  0.00           O  
HETATM   55  C41 UNL     1       7.214  -1.610  -2.694  1.00  0.00           C  
HETATM   56  C42 UNL     1       6.334  -1.972  -1.695  1.00  0.00           C  
HETATM   57  C43 UNL     1      -0.419   2.373   1.362  1.00  0.00           C  
HETATM   58  C44 UNL     1      -0.352   2.250  -1.453  1.00  0.00           C  
HETATM   59  H1  UNL     1      -2.105  -1.525   4.929  1.00  0.00           H  
HETATM   60  H2  UNL     1      -2.864  -1.542   3.335  1.00  0.00           H  
HETATM   61  H3  UNL     1      -1.805  -2.945   3.928  1.00  0.00           H  
HETATM   62  H4  UNL     1      -0.543   1.674   5.603  1.00  0.00           H  
HETATM   63  H5  UNL     1       0.250   5.635   3.170  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.761   7.929   0.866  1.00  0.00           H  
HETATM   65  H7  UNL     1       1.493   6.847   2.155  1.00  0.00           H  
HETATM   66  H8  UNL     1      -0.286   7.299   2.140  1.00  0.00           H  
HETATM   67  H9  UNL     1       0.312   7.998  -1.381  1.00  0.00           H  
HETATM   68  H10 UNL     1      -0.648   7.072  -2.523  1.00  0.00           H  
HETATM   69  H11 UNL     1       1.126   6.899  -2.613  1.00  0.00           H  
HETATM   70  H12 UNL     1       0.008   5.473  -3.493  1.00  0.00           H  
HETATM   71  H13 UNL     1      -0.754   1.404  -5.619  1.00  0.00           H  
HETATM   72  H14 UNL     1      -0.384  -2.752  -4.586  1.00  0.00           H  
HETATM   73  H15 UNL     1       0.662  -1.334  -4.205  1.00  0.00           H  
HETATM   74  H16 UNL     1       0.303  -2.533  -2.939  1.00  0.00           H  
HETATM   75  H17 UNL     1      -2.438  -0.463   0.259  1.00  0.00           H  
HETATM   76  H18 UNL     1      -2.931  -0.591  -1.266  1.00  0.00           H  
HETATM   77  H19 UNL     1      -1.309  -3.071  -0.527  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.053  -3.612  -2.578  1.00  0.00           H  
HETATM   79  H21 UNL     1      -3.445  -2.352  -2.547  1.00  0.00           H  
HETATM   80  H22 UNL     1      -3.507  -3.849  -1.662  1.00  0.00           H  
HETATM   81  H23 UNL     1      -2.490  -5.672   3.037  1.00  0.00           H  
HETATM   82  H24 UNL     1      -4.064  -6.399   4.835  1.00  0.00           H  
HETATM   83  H25 UNL     1      -6.262  -5.339   5.073  1.00  0.00           H  
HETATM   84  H26 UNL     1      -6.898  -3.577   3.550  1.00  0.00           H  
HETATM   85  H27 UNL     1      -5.358  -2.841   1.763  1.00  0.00           H  
HETATM   86  H28 UNL     1       0.276  -1.290  -0.231  1.00  0.00           H  
HETATM   87  H29 UNL     1      -0.199  -2.124   1.367  1.00  0.00           H  
HETATM   88  H30 UNL     1       1.925  -0.077   0.773  1.00  0.00           H  
HETATM   89  H31 UNL     1       3.091  -1.168   2.721  1.00  0.00           H  
HETATM   90  H32 UNL     1       1.640  -2.022   3.159  1.00  0.00           H  
HETATM   91  H33 UNL     1       1.759  -0.156   3.210  1.00  0.00           H  
HETATM   92  H34 UNL     1       3.572  -2.297  -3.625  1.00  0.00           H  
HETATM   93  H35 UNL     1       5.173  -1.653  -5.353  1.00  0.00           H  
HETATM   94  H36 UNL     1       8.661  -0.934  -4.845  1.00  0.00           H  
HETATM   95  H37 UNL     1       8.252  -1.414  -2.434  1.00  0.00           H  
HETATM   96  H38 UNL     1       6.663  -2.064  -0.648  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   62
CONECT    6    7   57   57
CONECT    7    8    8    9
CONECT    9   10   10   63
CONECT   10   11   13
CONECT   11   12
CONECT   12   64   65   66
CONECT   13   14   14   57
CONECT   14   15   58
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   67   68   69
CONECT   18   19   70
CONECT   19   20   20   21
CONECT   21   22   58   58
CONECT   22   23   24   24
CONECT   23   71
CONECT   24   25   27
CONECT   25   26
CONECT   26   72   73   74
CONECT   27   28   40   40
CONECT   28   29   75   76
CONECT   29   30   31   77
CONECT   30   78   79   80
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35   39
CONECT   35   36   81
CONECT   36   37   37   82
CONECT   37   38   83
CONECT   38   39   39   84
CONECT   39   85
CONECT   40   41   58
CONECT   41   42   42   57
CONECT   42   43
CONECT   43   44   86   87
CONECT   44   45   46   88
CONECT   45   89   90   91
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50
CONECT   50   51   51   56
CONECT   51   52   92
CONECT   52   53   53   93
CONECT   53   54   55
CONECT   54   94
CONECT   55   56   56   95
CONECT   56   96
END

HMDB0249564
     RDKit          3D
calphostin C
 96102  0  0  0  0  0  0  0  0999 V2000
   -1.9399   -1.8260    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1845    3.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536    0.0035    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    1.2226    3.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    1.1873    4.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    2.3647    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    3.5593    3.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    3.5657    4.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    4.6796    2.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748    4.7074    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    5.9155    0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    7.0773    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    3.5426    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    3.4876   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081    4.6430   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    5.9098   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    7.0354   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    4.5675   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.3811   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    3.3338   -4.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    2.2040   -2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.0511   -3.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.9298   -4.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.1054   -2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -1.2538   -3.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.0007   -3.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.1142   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.9599   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -2.3739   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -3.0120   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -2.7881    0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -3.7682    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -4.3594    1.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908   -4.2016    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -5.2092    3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -5.6027    4.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -5.0247    4.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200   -4.0140    3.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -3.6355    2.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    1.0884   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.1458    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.0046    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.2376    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817   -1.0558    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249   -1.0614    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -2.0491    0.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.6876   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.4611   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -2.5938   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -2.2263   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105   -2.1091   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824   -1.7468   -4.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -1.4950   -4.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.1262   -5.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.6104   -2.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -1.9723   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190    2.3729    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    2.2499   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -1.5246    4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.5420    3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -2.9452    3.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.6740    5.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    5.6349    3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    7.9289    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    6.8472    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    7.2995    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    7.9984   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    7.0721   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    6.8993   -2.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    5.4729   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    1.4037   -5.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.7519   -4.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -1.3335   -4.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.5334   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.4626    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311   -0.5906   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -3.0714   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.6120   -2.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -2.3523   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -3.8495   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -5.6720    3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -6.3986    4.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -5.3389    5.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8980   -3.5770    3.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -2.8409    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -1.2899   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.1239    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.0766    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -1.1680    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.0216    3.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -0.1562    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.2968   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -1.6529   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -0.9342   -4.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521   -1.4140   -2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6633   -2.0640   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
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 37 38  1  0
 38 39  2  0
 27 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 41 57  1  0
 40 58  1  0
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 56 50  1  0
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 57 13  1  0
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 39 34  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  0
  9 63  1  0
 12 64  1  0
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 56 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[3,10-Dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoic acid	HMDB
UCN 1028 C	HMDB
UCN 1028C	HMDB
UCN-1028C	HMDB

Chemical Formula

C₄₄H₃₈O₁₄

Average Molecular Weight

790.774

Monoisotopic Molecular Weight

790.226155904

IUPAC Name

1-[3,10-dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoate

Traditional Name

calphostin C

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C4=CC=CC=C4)C3=C12

InChI Identifier

InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3

InChI Key

LSUTUUOITDQYNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Perylenequinones

Sub Class

Not Available

Direct Parent

Perylenequinones

Alternative Parents

Substituents

Perylenequinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthol
1-naphthol
Benzoate ester
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Carbonic acid diester
Vinylogous acid
Vinylogous ester
Carbonic acid derivative
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.21	ALOGPS
logP	7.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.58 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	212.99 m³·mol⁻¹	ChemAxon
Polarizability	80.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	303.807	30932474
DeepCCS	[M+Na]+	277.827	30932474
AllCCS	[M+H]+	272.3	32859911
AllCCS	[M+H-H2O]+	271.9	32859911
AllCCS	[M+NH4]+	272.6	32859911
AllCCS	[M+Na]+	272.7	32859911
AllCCS	[M-H]-	250.5	32859911
AllCCS	[M+Na-2H]-	253.6	32859911
AllCCS	[M+HCOO]-	257.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
calphostin C	COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C4=CC=CC=C4)C3=C12	7866.0	Standard polar	33892256
calphostin C	COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C4=CC=CC=C4)C3=C12	5588.1	Standard non polar	33892256
calphostin C	COC1=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)OC3=CC=C(O)C=C3)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(CC(C)OC(=O)C4=CC=CC=C4)C3=C12	6346.1	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 - calphostin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - calphostin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - calphostin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - calphostin C 10V, Negative-QTOF	splash10-014r-2800049700-bc9fc38ec670839d6464	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - calphostin C 20V, Negative-QTOF	splash10-0adi-3900022000-cdb7d4a5c4bd9a750fdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - calphostin C 40V, Negative-QTOF	splash10-05dr-4500114900-0cb5ad903de94c19684e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - calphostin C 10V, Positive-QTOF	splash10-014u-0100139400-d29135f5f868151c29d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - calphostin C 20V, Positive-QTOF	splash10-067l-0900157300-e4e6a60dda87d3ac55bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - calphostin C 40V, Positive-QTOF	splash10-0a4u-7800980600-c851045ec2f45a9b8a9f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

Chemspider ID

2437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calphostin C

METLIN ID

Not Available

PubChem Compound

2533

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for calphostin C (HMDB0249564)

MOL for HMDB0249564 (calphostin C)

3D MOL for HMDB0249564 (calphostin C)

3D SDF for HMDB0249564 (calphostin C)

3D-SDF for HMDB0249564 (calphostin C)

PDB for HMDB0249564 (calphostin C)

3D PDB for HMDB0249564 (calphostin C)

SMILES for HMDB0249564 (calphostin C)

INCHI for HMDB0249564 (calphostin C)

Structure for HMDB0249564 (calphostin C)

3D Structure for HMDB0249564 (calphostin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra