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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:45 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029336

Secondary Accession Numbers

HMDB29336

Metabolite Identification

Common Name

Nummularine A

Description

Nummularine A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Nummularine A is a very strong basic compound (based on its pKa). Outside of the human body, nummularine a has been detected, but not quantified in, fruits. This could make nummularine a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 06291321252D          

 47 50  0  0  0  0            999 V2000
    0.4026    5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 27  1  0  0  0  0
 37 17  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  1  0  0  0  0
 38 33  2  0  0  0  0
 39 31  1  0  0  0  0
 39 35  2  0  0  0  0
 40  5  1  0  0  0  0
 40 28  1  0  0  0  0
 41 18  1  0  0  0  0
 41 32  1  0  0  0  0
 41 36  1  0  0  0  0
 42 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  2  0  0  0  0
 46  6  1  0  0  0  0
 46 29  1  0  0  0  0
 30 47  1  0  0  0  0
 47 26  1  0  0  0  0
M  END

HMDB0029336
     RDKit          3D
Nummularine A
 96 99  0  0  0  0  0  0  0  0999 V2000
    3.1631   -1.9494   -4.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -1.7734   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.7087   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -2.8924   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.4436   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.5621    0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.6671    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.7151    1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.1356    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.1303    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.2977    3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -0.8459    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.7419    2.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.3811    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.1482    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.2848    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -2.4312    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -3.7536    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -4.8475    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -3.8321   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.0152    0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.4181    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.4381    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.6521    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.6189    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    2.1622   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.7135   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.2806   -3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    1.3066   -3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    1.7529   -3.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    2.1858   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    1.4042    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.8001    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3090    2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.5551    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.8471    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    3.1002    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    3.0541    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    3.3188   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    3.6016    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    2.7650   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    2.5223    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.6991   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.7752   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    0.4237   -2.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3855   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.2114   -1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -1.0671   -4.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.7958   -4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -2.1854   -3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.8985   -3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.6402   -3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.6798   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -2.6336   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -3.6263   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -3.4877   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.4539   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.9061    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.5067    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.4759    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    0.8845    4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.0215    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -0.6715    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.8237    3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.3928   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2890   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.5031    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -3.9834    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -5.8131    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -5.0337    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -4.7053   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -3.4211   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -3.3182   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -4.9096   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -0.1846    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    2.1983    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    3.5353    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    3.0125    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.6947   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.9342   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.9704   -4.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    1.7521   -3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.5327   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    2.3018    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    1.2544    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -0.2924    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    1.1035    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    2.9182    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    3.3237    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    2.7953    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155    3.6564   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    4.5504    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.3548   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    3.5572   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.1310   -3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.4156   -1.4618 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
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 46  5  1  0
 13  9  1  0
 31 26  1  0
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  4 54  1  0
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  5 57  1  0
  8 58  1  0
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 12 64  1  0
 16 65  1  0
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 20 72  1  0
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 23 75  1  0
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 36 88  1  0
 37 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 44 95  1  0
 47 96  1  0
M  END


  Mrv0541 06291321252D          

 47 50  0  0  0  0            999 V2000
    0.4026    5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    4.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    3.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    4.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    4.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049    4.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    3.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -0.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    2.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 13  2  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 27  1  0  0  0  0
 37 17  1  0  0  0  0
 37 34  2  0  0  0  0
 38 27  1  0  0  0  0
 38 33  2  0  0  0  0
 39 31  1  0  0  0  0
 39 35  2  0  0  0  0
 40  5  1  0  0  0  0
 40 28  1  0  0  0  0
 41 18  1  0  0  0  0
 41 32  1  0  0  0  0
 41 36  1  0  0  0  0
 42 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 36  2  0  0  0  0
 46  6  1  0  0  0  0
 46 29  1  0  0  0  0
 30 47  1  0  0  0  0
 47 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029336

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+

> <INCHI_KEY>
BZZQDUJJXJCFBF-BMRADRMJSA-N

> <FORMULA>
C36H49N5O6

> <MOLECULAR_WEIGHT>
647.8042

> <EXACT_MASS>
647.368284325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82851477496776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.9223917341964682

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.456300417119981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.779289860936802

> <JCHEM_PKA_STRONGEST_BASIC>
8.619475877850007

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
180.47010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029336
     RDKit          3D
Nummularine A
 96 99  0  0  0  0  0  0  0  0999 V2000
    3.1631   -1.9494   -4.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -1.7734   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.7087   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -2.8924   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.4436   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.5621    0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.6671    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.7151    1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.1356    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.1303    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.2977    3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -0.8459    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.7419    2.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.3811    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.1482    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.2848    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -2.4312    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -3.7536    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -4.8475    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -3.8321   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.0152    0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.4181    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.4381    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.6521    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.6189    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    2.1622   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.7135   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.2806   -3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    1.3066   -3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    1.7529   -3.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    2.1858   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    1.4042    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.8001    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3090    2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.5551    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.8471    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    3.1002    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    3.0541    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    3.3188   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    3.6016    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    2.7650   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    2.5223    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.6991   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.7752   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    0.4237   -2.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3855   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.2114   -1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -1.0671   -4.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.7958   -4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -2.1854   -3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.8985   -3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.6402   -3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.6798   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -2.6336   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -3.6263   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -3.4877   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.4539   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.9061    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.5067    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.4759    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    0.8845    4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.0215    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -0.6715    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.8237    3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.3928   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2890   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.5031    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -3.9834    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -5.8131    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -5.0337    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -4.7053   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -3.4211   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -3.3182   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -4.9096   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -0.1846    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    2.1983    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    3.5353    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    3.0125    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.6947   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.9342   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.9704   -4.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    1.7521   -3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.5327   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    2.3018    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    1.2544    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -0.2924    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    1.1035    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    2.9182    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    3.3237    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    2.7953    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155    3.6564   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    4.5504    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.3548   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    3.5572   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.1310   -3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.4156   -1.4618 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46  5  1  0
 13  9  1  0
 31 26  1  0
 42 35  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 36 88  1  0
 37 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 43 94  1  0
 44 95  1  0
 47 96  1  0
M  END

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0       0.752  11.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.085   5.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.617   4.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.905   7.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.699  -2.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.791   3.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.122  10.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.796  -6.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.819  -5.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.288  -6.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.334  -3.906   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.197  -4.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.910   1.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.204   2.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.680   6.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.583   1.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.310   6.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.052   1.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.623   2.562   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.341  -2.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.463   3.631   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.108   4.023   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.198   8.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.826  -3.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.757   4.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.539   2.093   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.115   2.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.168  -1.823   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.127   3.764   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.893   3.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.569   8.113   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.555   4.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.653  -0.362   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.862   8.948   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.352   5.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.092   3.402   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.233   8.245   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -0.630   0.789   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       3.645   6.574   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -2.191  -2.974   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       1.417   3.091   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      -3.161  -0.051   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.786  10.486   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.956   6.389   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.577   4.864   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.420   4.599   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.060   2.035   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   40                                                            
CONECT    6   46                                                            
CONECT    7    1   23                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   24                                                       
CONECT   12   10   24                                                       
CONECT   13   14   26                                                       
CONECT   14   13   29                                                       
CONECT   15   17   25                                                       
CONECT   16   18   30                                                       
CONECT   17   15   37                                                       
CONECT   18   16   41                                                       
CONECT   19   22   27                                                       
CONECT   20   24   28                                                       
CONECT   21   25   26                                                       
CONECT   22    2    3   19                                                  
CONECT   23    4    7   31                                                  
CONECT   24   11   12   20                                                  
CONECT   25   15   21   29                                                  
CONECT   26   13   21   47                                                  
CONECT   27   19   36   38                                                  
CONECT   28   20   33   40                                                  
CONECT   29   14   25   46                                                  
CONECT   30   16   32   47                                                  
CONECT   31   23   34   39                                                  
CONECT   32   30   35   41                                                  
CONECT   33   28   38   42                                                  
CONECT   34   31   37   43                                                  
CONECT   35   32   39   44                                                  
CONECT   36   27   41   45                                                  
CONECT   37   17   34                                                       
CONECT   38   27   33                                                       
CONECT   39   31   35                                                       
CONECT   40    5   28                                                       
CONECT   41   18   32   36                                                  
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46    6   29                                                       
CONECT   47   30   26                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0029336
HETATM    1  C1  UNL     1       3.163  -1.949  -4.198  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.883  -1.773  -3.463  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.941  -1.709  -1.991  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.526  -2.892  -1.311  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.486  -0.444  -1.354  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.472  -0.562   0.041  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.820  -0.667   1.069  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.164  -1.715   1.995  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.662   0.136   1.577  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.908   1.130   2.605  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.423   0.298   3.744  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.443  -0.846   3.670  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.237  -0.742   2.365  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.432  -1.381   2.020  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.957  -2.148   2.903  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.164  -1.285   0.767  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.136  -2.431   0.561  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.396  -3.754   0.547  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.417  -4.847   0.340  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.352  -3.832  -0.524  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.800  -0.015   0.513  1.00  0.00           N  
HETATM   22  C17 UNL     1      -3.706   0.418   1.304  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.992  -0.438   2.388  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.472   1.652   1.238  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.140   2.619   0.169  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.259   2.162  -1.214  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.209   1.713  -1.957  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.368   1.281  -3.254  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.621   1.307  -3.802  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.715   1.753  -3.090  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.540   2.186  -1.783  1.00  0.00           C  
HETATM   32  N4  UNL     1      -5.927   1.404   1.310  1.00  0.00           N  
HETATM   33  C26 UNL     1      -6.291   0.800   2.571  1.00  0.00           C  
HETATM   34  O4  UNL     1       1.618   2.309   2.353  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.750   2.555   1.546  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.923   2.847   2.262  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.124   3.100   1.669  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.132   3.054   0.294  1.00  0.00           C  
HETATM   39  O5  UNL     1       6.378   3.319  -0.326  1.00  0.00           O  
HETATM   40  C31 UNL     1       7.507   3.602   0.440  1.00  0.00           C  
HETATM   41  C32 UNL     1       3.980   2.765  -0.484  1.00  0.00           C  
HETATM   42  C33 UNL     1       2.791   2.522   0.156  1.00  0.00           C  
HETATM   43  C34 UNL     1       4.341   2.699  -1.923  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.017   1.775  -2.820  1.00  0.00           C  
HETATM   45  N5  UNL     1       4.253   0.424  -2.636  1.00  0.00           N  
HETATM   46  C36 UNL     1       3.942  -0.386  -1.728  1.00  0.00           C  
HETATM   47  O6  UNL     1       4.837  -1.211  -1.065  1.00  0.00           O  
HETATM   48  H1  UNL     1       3.421  -1.067  -4.814  1.00  0.00           H  
HETATM   49  H2  UNL     1       3.117  -2.796  -4.948  1.00  0.00           H  
HETATM   50  H3  UNL     1       4.037  -2.185  -3.571  1.00  0.00           H  
HETATM   51  H4  UNL     1       1.364  -0.899  -3.919  1.00  0.00           H  
HETATM   52  H5  UNL     1       1.237  -2.640  -3.733  1.00  0.00           H  
HETATM   53  H6  UNL     1       0.848  -1.680  -1.638  1.00  0.00           H  
HETATM   54  H7  UNL     1       3.115  -2.634  -0.410  1.00  0.00           H  
HETATM   55  H8  UNL     1       1.743  -3.626  -0.991  1.00  0.00           H  
HETATM   56  H9  UNL     1       3.216  -3.488  -1.946  1.00  0.00           H  
HETATM   57  H10 UNL     1       1.954   0.454  -1.757  1.00  0.00           H  
HETATM   58  H11 UNL     1       3.114  -1.906   2.226  1.00  0.00           H  
HETATM   59  H12 UNL     1       0.048   0.507   0.698  1.00  0.00           H  
HETATM   60  H13 UNL     1      -0.115   1.476   2.949  1.00  0.00           H  
HETATM   61  H14 UNL     1       1.346   0.884   4.679  1.00  0.00           H  
HETATM   62  H15 UNL     1       2.470  -0.022   3.578  1.00  0.00           H  
HETATM   63  H16 UNL     1      -0.367  -0.671   4.440  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.865  -1.824   3.867  1.00  0.00           H  
HETATM   65  H18 UNL     1      -1.399  -1.393  -0.061  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.572  -2.289  -0.451  1.00  0.00           H  
HETATM   67  H20 UNL     1      -3.909  -2.503   1.336  1.00  0.00           H  
HETATM   68  H21 UNL     1      -1.897  -3.983   1.513  1.00  0.00           H  
HETATM   69  H22 UNL     1      -2.856  -5.813   0.176  1.00  0.00           H  
HETATM   70  H23 UNL     1      -4.014  -5.034   1.268  1.00  0.00           H  
HETATM   71  H24 UNL     1      -4.047  -4.705  -0.552  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.686  -3.421  -1.490  1.00  0.00           H  
HETATM   73  H26 UNL     1      -0.446  -3.318  -0.141  1.00  0.00           H  
HETATM   74  H27 UNL     1      -1.121  -4.910  -0.686  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.804  -0.185   3.352  1.00  0.00           H  
HETATM   76  H29 UNL     1      -4.278   2.198   2.222  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.799   3.535   0.245  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.093   3.013   0.332  1.00  0.00           H  
HETATM   79  H32 UNL     1      -2.207   1.695  -1.547  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.504   0.934  -3.797  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.801   0.970  -4.839  1.00  0.00           H  
HETATM   82  H35 UNL     1      -6.685   1.752  -3.569  1.00  0.00           H  
HETATM   83  H36 UNL     1      -6.383   2.533  -1.225  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.449   2.302   1.225  1.00  0.00           H  
HETATM   85  H38 UNL     1      -5.714   1.254   3.414  1.00  0.00           H  
HETATM   86  H39 UNL     1      -6.301  -0.292   2.573  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.358   1.103   2.781  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.977   2.918   3.366  1.00  0.00           H  
HETATM   89  H42 UNL     1       6.029   3.324   2.231  1.00  0.00           H  
HETATM   90  H43 UNL     1       7.726   2.795   1.192  1.00  0.00           H  
HETATM   91  H44 UNL     1       8.415   3.656  -0.192  1.00  0.00           H  
HETATM   92  H45 UNL     1       7.315   4.550   0.984  1.00  0.00           H  
HETATM   93  H46 UNL     1       1.801   2.355  -0.400  1.00  0.00           H  
HETATM   94  H47 UNL     1       5.005   3.557  -2.271  1.00  0.00           H  
HETATM   95  H48 UNL     1       3.558   2.131  -3.733  1.00  0.00           H  
HETATM   96  H49 UNL     1       5.730  -1.416  -1.462  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4    5   53
CONECT    4   54   55   56
CONECT    5    6   46   57
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   58
CONECT    9   10   13   59
CONECT   10   11   34   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   21   65
CONECT   17   18   66   67
CONECT   18   19   20   68
CONECT   19   69   70   71
CONECT   20   72   73   74
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   75
CONECT   24   25   32   76
CONECT   25   26   77   78
CONECT   26   27   27   31
CONECT   27   28   79
CONECT   28   29   29   80
CONECT   29   30   81
CONECT   30   31   31   82
CONECT   31   83
CONECT   32   33   84
CONECT   33   85   86   87
CONECT   34   35
CONECT   35   36   36   42
CONECT   36   37   88
CONECT   37   38   38   89
CONECT   38   39   41
CONECT   39   40
CONECT   40   90   91   92
CONECT   41   42   42   43
CONECT   42   93
CONECT   43   44   44   94
CONECT   44   45   95
CONECT   45   46   46
CONECT   46   47
CONECT   47   96
END

HMDB0029336
     RDKit          3D
Nummularine A
 96 99  0  0  0  0  0  0  0  0999 V2000
    3.1631   -1.9494   -4.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -1.7734   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.7087   -1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -2.8924   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -0.4436   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.5621    0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -0.6671    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.7151    1.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.1356    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.1303    2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.2977    3.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -0.8459    3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -0.7419    2.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -1.3811    2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.1482    2.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -1.2848    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -2.4312    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964   -3.7536    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -4.8475    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518   -3.8321   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.0152    0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    0.4181    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -0.4381    2.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719    1.6521    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400    2.6189    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589    2.1622   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    1.7135   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678    1.2806   -3.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    1.3066   -3.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154    1.7529   -3.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    2.1858   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    1.4042    1.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    0.8001    2.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    2.3090    2.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    2.5551    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.8471    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    3.1002    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317    3.0541    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3781    3.3188   -0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    3.6016    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    2.7650   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    2.5223    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.6991   -1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.7752   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    0.4237   -2.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3855   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.2114   -1.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -1.0671   -4.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -2.7958   -4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -2.1854   -3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -0.8985   -3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -2.6402   -3.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.6798   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -2.6336   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -3.6263   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -3.4877   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.4539   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.9061    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.5067    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.4759    2.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    0.8845    4.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -0.0215    3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -0.6715    4.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -1.8237    3.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.3928   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.2890   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9088   -2.5031    1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969   -3.9834    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -5.8131    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -5.0337    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -4.7053   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -3.4211   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -3.3182   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -4.9096   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042   -0.1846    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    2.1983    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990    3.5353    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    3.0125    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.6947   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.9342   -3.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    0.9704   -4.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846    1.7521   -3.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3827    2.5327   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    2.3018    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    1.2544    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3012   -0.2924    2.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3576    1.1035    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    2.9182    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    3.3237    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7264    2.7953    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4155    3.6564   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    4.5504    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.3548   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0048    3.5572   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.1310   -3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.4156   -1.4618 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
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 43 94  1  0
 44 95  1  0
 47 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Demethylnummularine D	HMDB
N-{1-[(13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₃₆H₄₉N₅O₆

Average Molecular Weight

647.8042

Monoisotopic Molecular Weight

647.368284325

IUPAC Name

(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid

Traditional Name

(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid

CAS Registry Number

53947-95-8

SMILES

CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

InChI Identifier

InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+

InChI Key

BZZQDUJJXJCFBF-BMRADRMJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic carboximidic acid
Amino acid or derivatives
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Secondary amine
Organoheterocyclic compound
Carboximidic acid
Azacycle
Oxacycle
Ether
Secondary aliphatic amine
Organic 1,3-dipolar compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	3.64	ALOGPS
logP	2.92	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.57 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.47 m³·mol⁻¹	ChemAxon
Polarizability	69.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.378	30932474
DeepCCS	[M-H]-	244.553	30932474
DeepCCS	[M-2H]-	277.794	30932474
DeepCCS	[M+Na]+	252.001	30932474
AllCCS	[M+H]+	256.8	32859911
AllCCS	[M+H-H2O]+	256.0	32859911
AllCCS	[M+NH4]+	257.5	32859911
AllCCS	[M+Na]+	257.7	32859911
AllCCS	[M-H]-	229.1	32859911
AllCCS	[M+Na-2H]-	232.7	32859911
AllCCS	[M+HCOO]-	236.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nummularine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	5765.1	Standard polar	33892256
Nummularine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	4696.8	Standard non polar	33892256
Nummularine A	CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O	4773.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nummularine A,1TMS,isomer #1	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4685.5	Semi standard non polar	33892256
Nummularine A,1TMS,isomer #2	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4674.6	Semi standard non polar	33892256
Nummularine A,1TMS,isomer #3	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4762.3	Semi standard non polar	33892256
Nummularine A,1TMS,isomer #4	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4836.0	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #1	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4519.1	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #2	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4640.6	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #3	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4677.0	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #4	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4609.1	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #5	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4664.0	Semi standard non polar	33892256
Nummularine A,2TMS,isomer #6	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4762.7	Semi standard non polar	33892256
Nummularine A,3TMS,isomer #1	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4528.5	Semi standard non polar	33892256
Nummularine A,3TMS,isomer #2	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4542.9	Semi standard non polar	33892256
Nummularine A,3TMS,isomer #3	CCC(C)C1/N=C(\O[Si](C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4653.8	Semi standard non polar	33892256
Nummularine A,3TMS,isomer #4	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C	4622.2	Semi standard non polar	33892256
Nummularine A,1TBDMS,isomer #1	CCC(C)C1/N=C(\O[Si](C)(C)C(C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4846.8	Semi standard non polar	33892256
Nummularine A,1TBDMS,isomer #2	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4846.5	Semi standard non polar	33892256
Nummularine A,1TBDMS,isomer #3	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C(C)(C)C	4914.2	Semi standard non polar	33892256
Nummularine A,1TBDMS,isomer #4	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C(C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	5021.6	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #1	CCC(C)C1/N=C(\O[Si](C)(C)C(C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	4845.4	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #2	CCC(C)C1/N=C(\O[Si](C)(C)C(C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C(C)(C)C	4939.5	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #3	CCC(C)C1/N=C(\O[Si](C)(C)C(C)(C)C)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C(C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	5035.5	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #4	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C(C)(C)C	4924.5	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #5	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O[Si](C)(C)C(C)(C)C)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C(C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O	5038.2	Semi standard non polar	33892256
Nummularine A,2TBDMS,isomer #6	CCC(C)C1/N=C(\O)C2C(CCN2C(=O)C(CC(C)C)/N=C(\O)C(CC2=CC=CC=C2)N(C)[Si](C)(C)C(C)(C)C)OC2=CC=C(OC)C(=C2)/C=C/N=C\1O[Si](C)(C)C(C)(C)C	5110.1	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 - Nummularine A GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3901010000-211d0118b4b813416fe8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nummularine A GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	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 - Nummularine A 10V, Positive-QTOF	splash10-0012-0312609000-d83fd10c4e42f3fb225c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 20V, Positive-QTOF	splash10-001r-4911400000-bf2ac07e82c1975583ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 40V, Positive-QTOF	splash10-001l-7903000000-e126d45f05086f2028e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 10V, Negative-QTOF	splash10-0002-0100009000-f296278994597cc955d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 20V, Negative-QTOF	splash10-05ds-4628539000-54ab8a2f542263ce1df9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 40V, Negative-QTOF	splash10-05fs-6519511000-3c4b2b10f2825eccb0fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 10V, Negative-QTOF	splash10-000b-0010509000-9de69b418f91f507d018	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 20V, Negative-QTOF	splash10-03dj-2908301000-55874e2c112a84f0b9bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 40V, Negative-QTOF	splash10-01ox-4729120000-db2737c05df1b99dfdb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 10V, Positive-QTOF	splash10-0002-0150509000-b0bb9cf94aa4a38e07c5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 20V, Positive-QTOF	splash10-0f6t-5591706000-48aff5cff0531c0d54c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nummularine A 40V, Positive-QTOF	splash10-0006-9401000000-c014796ed5ff8d242050	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000397

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C10011

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750852

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Nummularine A (HMDB0029336)

MOL for HMDB0029336 (Nummularine A)

3D MOL for HMDB0029336 (Nummularine A)

3D SDF for HMDB0029336 (Nummularine A)

3D-SDF for HMDB0029336 (Nummularine A)

PDB for HMDB0029336 (Nummularine A)

3D PDB for HMDB0029336 (Nummularine A)

SMILES for HMDB0029336 (Nummularine A)

INCHI for HMDB0029336 (Nummularine A)

Structure for HMDB0029336 (Nummularine A)

3D Structure for HMDB0029336 (Nummularine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra