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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:34:16 UTC

Update Date

2021-09-26 23:08:16 UTC

HMDB ID

HMDB0254333

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Marcellomycin

Description

Mimimycin, also known as marcellomycin, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Bohemic acid is a mixture of chemical compounds which is obtained through fermentation by actinobacteria species in the genus Actinosporangium (Actinoplanaceae). Those two groups are attached to the same carbon atom of one carbon ring, they are marked by the blue star in their structure in the table (C-H group is not shown). Mimimycin is a very strong basic compound (based on its pKa). Bohemamine has several structural varieties and derivatives, such as bohemamine B (C14H20N2O3), bohemamine C (C14H21N2O3), and 5-chlorobohemamine C (C14H20ClN2O3). Their names originate from the characters Alcindoro, Colline, Marcello, Mimì, Musetta, Rodolfo (Rudolph) and Schaunard of the Puccini opera La Bohème, and the acid itself and the bohemamine component carry the name of the opera. The median lethal dose (LD50) of marcellomycin depends strongly on the animal and varies from a few mg/kg of body weight (dogs) to 20 mg/kg (Suiss-Webster mice, intravenal injection), the major site of toxicity being the gastrointestinal tract. The suffix -mycin is conventionally added to indicate antibiotics derived from actinobacteria or fungi. Nearly all components of bohemic acid are anthracycline antibiotic agents active against Gram-positive bacteria, but not against Gram-negative bacteria, yeasts or fungi. Bohemic acid is produced through fermentation by an actinobacteria species in the genus Actinosporangium (Actinoplanaceae) in the order Actinomycetales. This compound has been identified in human blood as reported by (PMID: 31557052 ). Marcellomycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Marcellomycin 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

  Mrv1533004201500402D          

 60 66  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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   -2.4750    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -4.1250    0.0000 C   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
    2.1434   -5.3625    0.0000 O   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
    3.5724   -6.1875    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 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
 40 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

HMDB0254333
     RDKit          3D
Marcellomycin
115121  0  0  0  0  0  0  0  0999 V2000
   -3.6344    5.6158    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    4.7112    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    3.2352    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    3.0954    1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    2.5518   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.0354   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.6995    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.0466    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.3635    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.1880    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -3.2005    0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -2.7900   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.3341    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.3310    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.8840    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -1.0211    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.3795    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4436   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.6069   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.8070   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.7427   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413   -0.5451   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.6671   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510   -1.5003   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913   -2.5697   -0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219   -0.1789   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293   -0.2296    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9297   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103    2.1756   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    0.6966   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.0496   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -2.6441   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8472   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.0627    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.7232    3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.6706    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    0.6752   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.4656    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    1.2135    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015    0.1269   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.6834   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4236   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -1.1220   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.8205   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -2.5727   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -2.1026   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1515   -3.1691   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265   -3.9717   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5112   -3.3968   -2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987   -2.5840   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9498   -1.5156   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7830   -0.6675   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -1.2820   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -0.1501   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    0.6131    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    2.6301    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    3.6275    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.9778    2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    4.2211    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    5.1712    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    6.1322    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    5.1277    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    6.4568    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.9665    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    4.8005   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    2.6530    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    2.7427   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.9489   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.6403   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -0.2312    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -1.2844    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -1.9399    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -2.7636    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -2.1713   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -2.3719   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -3.7341   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -5.2656    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -4.4588    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -4.1008    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.8159    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -1.4931    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.1321    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.6379    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.4126   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    1.9369    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -0.7208    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869   -0.4813   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634   -1.6606   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.6220   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308   -1.5448   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786   -3.2471   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3066    0.0763   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988    0.6006    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    1.1924   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    2.1069    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    2.2828    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238    3.0934   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -2.7769   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -2.6775   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -2.0020   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -3.6697   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.4819    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    1.0859    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.6437    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.0930    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872    1.8472    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.9043   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180   -4.7557   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8976   -4.2488   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4599   -2.7803   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7709   -0.6976   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    2.2099    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    5.0722    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7495    6.2046    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8634    4.9774   -0.5736 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  1  0
  7  8  1  0
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 26 27  1  0
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 31 32  1  0
 31 33  1  0
 14 34  1  0
 34 35  1  0
 34 36  1  0
  6 37  1  0
 37 38  2  0
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 34102  1  0
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 49109  1  0
 50110  1  0
 52111  1  0
 56112  1  0
 60113  1  0
 60114  1  0
 60115  1  0
M  END

  Mrv1533004201500402D          

 60 66  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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   -2.4750    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -4.1250    0.0000 C   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
    2.1434   -5.3625    0.0000 O   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
    3.5724   -6.1875    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 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
 40 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254333

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3

> <INCHI_KEY>
VJRAUFKOOPNFIQ-UHFFFAOYSA-N

> <FORMULA>
C42H55NO17

> <MOLECULAR_WEIGHT>
845.892

> <EXACT_MASS>
845.346999315

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.44448732082584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
3.2604306087259163

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.745174651275784

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497860704450114

> <JCHEM_PKA_STRONGEST_BASIC>
8.192045397162111

> <JCHEM_POLAR_SURFACE_AREA>
260.66999999999996

> <JCHEM_REFRACTIVITY>
207.5380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254333
     RDKit          3D
Marcellomycin
115121  0  0  0  0  0  0  0  0999 V2000
   -3.6344    5.6158    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    4.7112    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    3.2352    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    3.0954    1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    2.5518   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.0354   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.6995    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.0466    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.3635    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.1880    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -3.2005    0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -2.7900   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.3341    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.3310    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.8840    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -1.0211    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.3795    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4436   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.6069   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.8070   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.7427   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413   -0.5451   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.6671   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510   -1.5003   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913   -2.5697   -0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219   -0.1789   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293   -0.2296    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9297   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103    2.1756   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    0.6966   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.0496   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -2.6441   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8472   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0321    0.6752   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.4656    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    1.2135    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015    0.1269   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.6834   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4236   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -1.1220   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.8205   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -2.5727   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -2.1026   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1515   -3.1691   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265   -3.9717   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3987   -2.5840   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6522    5.1277    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    6.4568    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.9665    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3300    2.7427   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.9489   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.6403   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -0.2312    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -1.2844    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -1.9399    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -2.7636    2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -2.1713   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -2.3719   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -3.7341   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -5.2656    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -4.4588    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -4.1008    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807   -1.8159    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788   -1.4931    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    1.1321    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.6379    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    0.4126   -1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    1.9369    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -0.7208    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869   -0.4813   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5634   -1.6606   -2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.6220   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308   -1.5448   -2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8786   -3.2471   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3066    0.0763   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1988    0.6006    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    1.1924   -2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    2.1069    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6071    2.2828    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238    3.0934   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218   -2.7769   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -2.6775   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -2.0020   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -3.6697   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.4819    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375    1.0859    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.6437    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.0930    3.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872    1.8472    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.9043   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6180   -4.7557   -3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8976   -4.2488   -3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4599   -2.7803   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7709   -0.6976   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    2.2099    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556    5.0722    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7495    6.2046    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8634    4.9774   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.474  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   56                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   31                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   13                                                       
CONECT   31   11   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    8                                                       
CONECT   34   10   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    6   38   55                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   40   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   37   56                                                  
CONECT   56   55    3   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

COMPND    HMDB0254333
HETATM    1  C1  UNL     1      -3.634   5.616   1.682  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.272   4.711   0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.201   3.235   0.954  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.235   3.095   1.959  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.619   2.552  -0.280  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.594   1.035  -0.056  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.204   0.699   1.194  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.067  -0.047   1.373  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.222  -1.363   2.032  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.060  -2.188   1.929  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.008  -3.201   0.933  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.193  -2.790  -0.411  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.838  -4.334   1.131  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.279  -1.331   1.931  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.748  -0.884   0.749  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.069  -1.021   0.445  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.619   0.379   0.285  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.636   0.444  -0.833  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.389   1.607  -0.747  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.496  -0.807  -0.680  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.467  -0.743  -1.670  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.741  -0.545  -1.137  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.625  -1.667  -1.620  1.00  0.00           C  
HETATM   24  C18 UNL     1      10.051  -1.500  -1.214  1.00  0.00           C  
HETATM   25  O6  UNL     1      10.391  -2.570  -0.391  1.00  0.00           O  
HETATM   26  C19 UNL     1      10.222  -0.179  -0.507  1.00  0.00           C  
HETATM   27  O7  UNL     1       9.829  -0.230   0.830  1.00  0.00           O  
HETATM   28  C20 UNL     1       9.532   0.930  -1.241  1.00  0.00           C  
HETATM   29  C21 UNL     1       9.610   2.176  -0.352  1.00  0.00           C  
HETATM   30  O8  UNL     1       8.224   0.697  -1.568  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.694  -2.050  -0.845  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.964  -2.644  -2.202  1.00  0.00           C  
HETATM   33  O9  UNL     1       3.327  -1.847  -0.637  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.845  -0.063   2.713  1.00  0.00           C  
HETATM   35  C25 UNL     1       2.011   0.723   3.205  1.00  0.00           C  
HETATM   36  O10 UNL     1      -0.058   0.671   2.007  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.032   0.675  -0.173  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.933   1.466   0.480  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.300   1.213   0.414  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.701   0.127  -0.341  1.00  0.00           C  
HETATM   41  C30 UNL     1      -5.792  -0.683  -1.008  1.00  0.00           C  
HETATM   42  C31 UNL     1      -4.433  -0.424  -0.936  1.00  0.00           C  
HETATM   43  O11 UNL     1      -3.449  -1.122  -1.529  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.247  -1.821  -1.796  1.00  0.00           C  
HETATM   45  O12 UNL     1      -5.441  -2.573  -2.411  1.00  0.00           O  
HETATM   46  C33 UNL     1      -7.697  -2.103  -1.878  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.152  -3.169  -2.616  1.00  0.00           C  
HETATM   48  O13 UNL     1      -7.226  -3.972  -3.278  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.511  -3.397  -2.668  1.00  0.00           C  
HETATM   50  C36 UNL     1     -10.399  -2.584  -2.002  1.00  0.00           C  
HETATM   51  C37 UNL     1      -9.950  -1.516  -1.261  1.00  0.00           C  
HETATM   52  O14 UNL     1     -10.783  -0.667  -0.573  1.00  0.00           O  
HETATM   53  C38 UNL     1      -8.583  -1.282  -1.206  1.00  0.00           C  
HETATM   54  C39 UNL     1      -8.118  -0.150  -0.422  1.00  0.00           C  
HETATM   55  O15 UNL     1      -8.922   0.613   0.202  1.00  0.00           O  
HETATM   56  C40 UNL     1      -4.500   2.630   1.299  1.00  0.00           C  
HETATM   57  C41 UNL     1      -5.610   3.627   1.383  1.00  0.00           C  
HETATM   58  O16 UNL     1      -6.129   3.978   2.469  1.00  0.00           O  
HETATM   59  O17 UNL     1      -6.123   4.221   0.224  1.00  0.00           O  
HETATM   60  C42 UNL     1      -7.175   5.171   0.269  1.00  0.00           C  
HETATM   61  H1  UNL     1      -4.584   6.132   1.441  1.00  0.00           H  
HETATM   62  H2  UNL     1      -3.652   5.128   2.674  1.00  0.00           H  
HETATM   63  H3  UNL     1      -2.884   6.457   1.773  1.00  0.00           H  
HETATM   64  H4  UNL     1      -2.241   4.967   0.212  1.00  0.00           H  
HETATM   65  H5  UNL     1      -3.914   4.801  -0.342  1.00  0.00           H  
HETATM   66  H6  UNL     1      -2.710   2.653   2.731  1.00  0.00           H  
HETATM   67  H7  UNL     1      -3.330   2.743  -1.105  1.00  0.00           H  
HETATM   68  H8  UNL     1      -1.655   2.949  -0.578  1.00  0.00           H  
HETATM   69  H9  UNL     1      -2.004   0.640  -0.877  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.679  -0.231   0.327  1.00  0.00           H  
HETATM   71  H11 UNL     1      -1.473  -1.284   3.091  1.00  0.00           H  
HETATM   72  H12 UNL     1      -1.970  -1.940   1.443  1.00  0.00           H  
HETATM   73  H13 UNL     1       0.123  -2.764   2.914  1.00  0.00           H  
HETATM   74  H14 UNL     1       0.622  -2.171  -0.819  1.00  0.00           H  
HETATM   75  H15 UNL     1      -1.199  -2.372  -0.625  1.00  0.00           H  
HETATM   76  H16 UNL     1      -0.160  -3.734  -1.035  1.00  0.00           H  
HETATM   77  H17 UNL     1       0.418  -5.266   0.684  1.00  0.00           H  
HETATM   78  H18 UNL     1       0.986  -4.459   2.239  1.00  0.00           H  
HETATM   79  H19 UNL     1       1.840  -4.101   0.707  1.00  0.00           H  
HETATM   80  H20 UNL     1       2.081  -1.816   2.494  1.00  0.00           H  
HETATM   81  H21 UNL     1       3.579  -1.493   1.309  1.00  0.00           H  
HETATM   82  H22 UNL     1       2.813   1.132   0.152  1.00  0.00           H  
HETATM   83  H23 UNL     1       4.158   0.638   1.218  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.089   0.413  -1.793  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.508   1.937   0.185  1.00  0.00           H  
HETATM   86  H26 UNL     1       6.004  -0.721   0.301  1.00  0.00           H  
HETATM   87  H27 UNL     1       7.687  -0.481  -0.029  1.00  0.00           H  
HETATM   88  H28 UNL     1       8.563  -1.661  -2.737  1.00  0.00           H  
HETATM   89  H29 UNL     1       8.166  -2.622  -1.236  1.00  0.00           H  
HETATM   90  H30 UNL     1      10.731  -1.545  -2.102  1.00  0.00           H  
HETATM   91  H31 UNL     1      10.879  -3.247  -0.907  1.00  0.00           H  
HETATM   92  H32 UNL     1      11.307   0.076  -0.483  1.00  0.00           H  
HETATM   93  H33 UNL     1      10.199   0.601   1.251  1.00  0.00           H  
HETATM   94  H34 UNL     1      10.149   1.192  -2.144  1.00  0.00           H  
HETATM   95  H35 UNL     1       8.865   2.107   0.469  1.00  0.00           H  
HETATM   96  H36 UNL     1      10.607   2.283   0.120  1.00  0.00           H  
HETATM   97  H37 UNL     1       9.424   3.093  -0.931  1.00  0.00           H  
HETATM   98  H38 UNL     1       5.022  -2.777  -0.072  1.00  0.00           H  
HETATM   99  H39 UNL     1       6.053  -2.678  -2.387  1.00  0.00           H  
HETATM  100  H40 UNL     1       4.539  -2.002  -3.014  1.00  0.00           H  
HETATM  101  H41 UNL     1       4.548  -3.670  -2.249  1.00  0.00           H  
HETATM  102  H42 UNL     1       0.323  -0.482   3.623  1.00  0.00           H  
HETATM  103  H43 UNL     1       1.837   1.086   4.265  1.00  0.00           H  
HETATM  104  H44 UNL     1       2.112   1.644   2.595  1.00  0.00           H  
HETATM  105  H45 UNL     1       2.930   0.093   3.197  1.00  0.00           H  
HETATM  106  H46 UNL     1      -6.987   1.847   0.934  1.00  0.00           H  
HETATM  107  H47 UNL     1      -3.458  -1.904  -2.096  1.00  0.00           H  
HETATM  108  H48 UNL     1      -7.618  -4.756  -3.815  1.00  0.00           H  
HETATM  109  H49 UNL     1      -9.898  -4.249  -3.255  1.00  0.00           H  
HETATM  110  H50 UNL     1     -11.460  -2.780  -2.055  1.00  0.00           H  
HETATM  111  H51 UNL     1     -11.771  -0.698  -0.513  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.401   2.210   2.345  1.00  0.00           H  
HETATM  113  H53 UNL     1      -7.656   5.072   1.266  1.00  0.00           H  
HETATM  114  H54 UNL     1      -6.750   6.205   0.229  1.00  0.00           H  
HETATM  115  H55 UNL     1      -7.863   4.977  -0.574  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4    5   56
CONECT    4   66
CONECT    5    6   67   68
CONECT    6    7   37   69
CONECT    7    8
CONECT    8    9   36   70
CONECT    9   10   71   72
CONECT   10   11   14   73
CONECT   11   12   13
CONECT   12   74   75   76
CONECT   13   77   78   79
CONECT   14   15   34   80
CONECT   15   16
CONECT   16   17   33   81
CONECT   17   18   82   83
CONECT   18   19   20   84
CONECT   19   85
CONECT   20   21   31   86
CONECT   21   22
CONECT   22   23   30   87
CONECT   23   24   88   89
CONECT   24   25   26   90
CONECT   25   91
CONECT   26   27   28   92
CONECT   27   93
CONECT   28   29   30   94
CONECT   29   95   96   97
CONECT   31   32   33   98
CONECT   32   99  100  101
CONECT   34   35   36  102
CONECT   35  103  104  105
CONECT   37   38   38   42
CONECT   38   39   56
CONECT   39   40   40  106
CONECT   40   41   54
CONECT   41   42   42   44
CONECT   42   43
CONECT   43  107
CONECT   44   45   45   46
CONECT   46   47   47   53
CONECT   47   48   49
CONECT   48  108
CONECT   49   50   50  109
CONECT   50   51  110
CONECT   51   52   53   53
CONECT   52  111
CONECT   53   54
CONECT   54   55   55
CONECT   56   57  112
CONECT   57   58   58   59
CONECT   59   60
CONECT   60  113  114  115
END

HMDB0254333
     RDKit          3D
Marcellomycin
115121  0  0  0  0  0  0  0  0999 V2000
   -3.6344    5.6158    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    4.7112    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    3.2352    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349    3.0954    1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    2.5518   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.0354   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    0.6995    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.0466    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -1.3635    2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -2.1880    1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -3.2005    0.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -2.7900   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -4.3341    1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.3310    1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.8840    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693   -1.0211    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    0.3795    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4436   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.6069   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.8070   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -0.7427   -1.6705 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413   -0.5451   -1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -1.6671   -1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0510   -1.5003   -1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3913   -2.5697   -0.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2219   -0.1789   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293   -0.2296    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.9297   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103    2.1756   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2235    0.6966   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -2.0496   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -2.6441   -2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -1.8472   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -0.0627    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    0.7232    3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.6706    2.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    0.6752   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327    1.4656    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998    1.2135    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015    0.1269   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.6834   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -0.4236   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -1.1220   -1.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2468   -1.8205   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -2.5727   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -2.1026   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1515   -3.1691   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265   -3.9717   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5112   -3.3968   -2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987   -2.5840   -2.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9498   -1.5156   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7830   -0.6675   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -1.2820   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184   -0.1501   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9218    0.6131    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001    2.6301    1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104    3.6275    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    3.9778    2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1231    4.2211    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    5.1712    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    6.1322    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    5.1277    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8837    6.4568    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    4.9665    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    4.8005   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    2.6530    2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    2.7427   -1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    2.9489   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    0.6403   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -0.2312    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Marcellomycin tartrate (1:1), (R-(r,r))-(1R-(1alpha,2beta,4beta))-isomer	MeSH
Marcellomycin	MeSH
Marcellomycin, (1S-(1alpha,2alpha,4alpha))-isomer	MeSH

Chemical Formula

C₄₂H₅₅NO₁₇

Average Molecular Weight

845.892

Monoisotopic Molecular Weight

845.346999315

IUPAC Name

methyl 4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3

InChI Key

VJRAUFKOOPNFIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracyclinone-skeleton
Anthracycline
Aminoglycoside core
Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
1,4-anthraquinone
9,10-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
O-glycosyl compound
Disaccharide
Glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Amino saccharide
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Tertiary alcohol
Methyl ester
Vinylogous acid
Secondary alcohol
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.83	ALOGPS
logP	3.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	260.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.54 m³·mol⁻¹	ChemAxon
Polarizability	89.44 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+H]+	270.979	30932474
DeepCCS	[M-H]-	269.266	30932474
DeepCCS	[M-2H]-	303.3	30932474
DeepCCS	[M+Na]+	277.076	30932474
AllCCS	[M+H]+	272.5	32859911
AllCCS	[M+H-H2O]+	272.6	32859911
AllCCS	[M+NH4]+	272.3	32859911
AllCCS	[M+Na]+	272.2	32859911
AllCCS	[M-H]-	255.2	32859911
AllCCS	[M+Na-2H]-	260.5	32859911
AllCCS	[M+HCOO]-	266.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marcellomycin	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	4946.7	Standard polar	33892256
Marcellomycin	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	4612.3	Standard non polar	33892256
Marcellomycin	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	6074.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 10V, Positive-QTOF	splash10-00kb-0110325490-853c6f77e5c01f0ff3b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 20V, Positive-QTOF	splash10-02aa-0920152210-fb88d17c47774f2ea9a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 40V, Positive-QTOF	splash10-000t-2900000000-6c051a476bf791be2d0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 10V, Negative-QTOF	splash10-06vl-0003911240-39d859eb298c10dd4f6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 20V, Negative-QTOF	splash10-054o-4904500110-9cdf947c0ad123cbe0bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marcellomycin 40V, Negative-QTOF	splash10-0006-2209411010-f9221bb2e468f22d05fd	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bohemic acid

METLIN ID

Not Available

PubChem Compound

99991

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 Marcellomycin (HMDB0254333)

MOL for HMDB0254333 (Marcellomycin)

3D MOL for HMDB0254333 (Marcellomycin)

3D SDF for HMDB0254333 (Marcellomycin)

3D-SDF for HMDB0254333 (Marcellomycin)

PDB for HMDB0254333 (Marcellomycin)

3D PDB for HMDB0254333 (Marcellomycin)

SMILES for HMDB0254333 (Marcellomycin)

INCHI for HMDB0254333 (Marcellomycin)

Structure for HMDB0254333 (Marcellomycin)

3D Structure for HMDB0254333 (Marcellomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra