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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:06:02 UTC

Update Date

2022-11-23 21:42:16 UTC

HMDB ID

HMDB0247946

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aclacinomycin N

Description

methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aclacinomycin n is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aclacinomycin N 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


  Mrv1533004231515452D          

 58 64  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
    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
    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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 39 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 36 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

HMDB0254286
     RDKit          3D
MA 144 N1
113119  0  0  0  0  0  0  0  0999 V2000
   -3.3442   -4.5772   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -3.1185   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -2.6151   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -3.4095   -3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.2670   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.3568   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.7512   -2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.6528   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    1.0404   -2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.8064   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    3.0953   -1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.9590   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    3.7351   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.9160   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.4273    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    0.8213    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    1.7366    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    1.4590    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    1.5037    2.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    0.0251    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -0.3782    2.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -0.3074    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    0.2649    3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464   -0.1546    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -0.4915    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    0.6884    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   -1.4985    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034   -2.8248    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   -1.6224    1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -0.8178    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -1.4408   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.1219    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.5344    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.9233    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.1920   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.1787   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.1584   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -0.9832   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.1604    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    1.1809    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    1.0000   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    1.9668   -0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648    2.3900    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    3.2830    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    2.5387    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    3.7029    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    4.7593    2.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5272    3.8550    3.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4396    2.8329    3.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644    1.6847    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1714    1.5161    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661    0.3237    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275   -0.6089    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -2.3171   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.3569   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602   -4.4972   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993   -3.0763   -1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142   -4.0197   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -5.2094   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -4.7230   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -4.9386   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.8972   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.5665   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.9485   -3.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -1.5608   -3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -0.8245   -3.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -1.0259   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.4701   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.1796   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.7781   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.8382   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.7474   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    5.0007   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.7919   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    3.3459   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    4.8470   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    3.5983    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.0032   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.1768   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    1.6664   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    2.8121    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.1603    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.0176    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.2029    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740    1.3383    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -0.2383    4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    0.7026    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344   -1.0161    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6694   -0.9445    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    1.4783    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660   -1.0681   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404   -2.9551   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636   -3.6342    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -2.9426    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -1.6845    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.7041   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -1.7791   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231515452D          

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M  END
> <DATABASE_ID>
HMDB0247946

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(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=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3

> <INCHI_KEY>
CPUWOKRFRYWIHK-UHFFFAOYSA-N

> <FORMULA>
C42H55NO15

> <MOLECULAR_WEIGHT>
813.894

> <EXACT_MASS>
813.357170075

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
87.27075741468259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.5637556649446682

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.101086384308287

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.469178250593341

> <JCHEM_PKA_STRONGEST_BASIC>
8.639236677042206

> <JCHEM_POLAR_SURFACE_AREA>
220.20999999999998

> <JCHEM_REFRACTIVITY>
204.76320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254286
     RDKit          3D
MA 144 N1
113119  0  0  0  0  0  0  0  0999 V2000
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   -6.0648    2.3900    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    3.2830    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    2.5387    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    3.7029    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    4.7593    2.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5272    3.8550    3.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4396    2.8329    3.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644    1.6847    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1714    1.5161    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661    0.3237    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275   -0.6089    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -2.3171   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.3569   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602   -4.4972   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993   -3.0763   -1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142   -4.0197   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -5.2094   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -4.7230   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -4.9386   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.8972   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.5665   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.9485   -3.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -1.5608   -3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -0.8245   -3.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -1.0259   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.4701   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.1796   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.7781   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.8382   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.7474   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    5.0007   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.7919   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    3.3459   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    4.8470   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    3.5983    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.0032   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.1768   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    1.6664   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    2.8121    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.1603    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.0176    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.2029    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740    1.3383    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -0.2383    4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    0.7026    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344   -1.0161    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6694   -0.9445    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    1.4783    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660   -1.0681   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404   -2.9551   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636   -3.6342    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -2.9426    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -1.6845    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.7041   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -1.7791   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -2.3399   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.9528    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.2139    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.5259   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -1.3120    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.7791   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.8146   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    4.8957    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    4.7478    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3340    2.9152    4.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9902    0.8512    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -1.7723   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8744   -4.3379   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -3.4469   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -4.8605   -2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   58  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   54                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   13                                                       
CONECT   30   11   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    8                                                       
CONECT   33   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    6   37   53                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   51                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   39   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   36   54                                                  
CONECT   54   53    3   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0254286
HETATM    1  C1  UNL     1      -3.344  -4.577  -1.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.209  -3.119  -1.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.231  -2.615  -2.523  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.259  -3.409  -3.680  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.655  -1.267  -3.112  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.416  -0.357  -1.939  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.693   0.751  -2.132  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.368   0.653  -1.698  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.314   1.040  -2.635  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.789   1.806  -1.875  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.372   3.095  -1.447  1.00  0.00           N  
HETATM   12  C9  UNL     1       0.038   3.959  -2.588  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.498   3.735  -0.791  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.216   0.916  -0.715  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.182   1.427   0.106  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.421   0.821   0.043  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.573   1.737   0.125  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.417   1.459   1.390  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.677   1.504   2.542  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.957   0.025   1.141  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.720  -0.378   2.236  1.00  0.00           O  
HETATM   22  C16 UNL     1       8.066  -0.307   1.986  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.902   0.265   3.071  1.00  0.00           C  
HETATM   24  C18 UNL     1      10.346  -0.155   2.874  1.00  0.00           C  
HETATM   25  C19 UNL     1      10.662  -0.491   1.428  1.00  0.00           C  
HETATM   26  O6  UNL     1      10.700   0.688   0.694  1.00  0.00           O  
HETATM   27  C20 UNL     1       9.673  -1.498   0.879  1.00  0.00           C  
HETATM   28  C21 UNL     1      10.303  -2.825   0.564  1.00  0.00           C  
HETATM   29  O7  UNL     1       8.569  -1.622   1.745  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.759  -0.818   0.884  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.831  -1.441  -0.482  1.00  0.00           C  
HETATM   32  O8  UNL     1       3.564  -0.122   1.103  1.00  0.00           O  
HETATM   33  C24 UNL     1      -0.024   0.534   0.085  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.205  -0.923   0.222  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.131   1.192  -0.435  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.657  -0.179  -1.163  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.610  -1.158  -1.095  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.693  -0.983  -0.255  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.787   0.160   0.475  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.867   1.181   0.441  1.00  0.00           C  
HETATM   41  C31 UNL     1      -4.764   1.000  -0.411  1.00  0.00           C  
HETATM   42  O10 UNL     1      -3.840   1.967  -0.485  1.00  0.00           O  
HETATM   43  C32 UNL     1      -6.065   2.390   1.253  1.00  0.00           C  
HETATM   44  O11 UNL     1      -5.227   3.283   1.200  1.00  0.00           O  
HETATM   45  C33 UNL     1      -7.232   2.539   2.109  1.00  0.00           C  
HETATM   46  C34 UNL     1      -7.400   3.703   2.862  1.00  0.00           C  
HETATM   47  O12 UNL     1      -6.536   4.759   2.877  1.00  0.00           O  
HETATM   48  C35 UNL     1      -8.527   3.855   3.685  1.00  0.00           C  
HETATM   49  C36 UNL     1      -9.440   2.833   3.720  1.00  0.00           C  
HETATM   50  C37 UNL     1      -9.264   1.685   2.971  1.00  0.00           C  
HETATM   51  C38 UNL     1      -8.171   1.516   2.160  1.00  0.00           C  
HETATM   52  C39 UNL     1      -7.966   0.324   1.353  1.00  0.00           C  
HETATM   53  O13 UNL     1      -8.827  -0.609   1.404  1.00  0.00           O  
HETATM   54  C40 UNL     1      -5.561  -2.317  -2.037  1.00  0.00           C  
HETATM   55  C41 UNL     1      -6.532  -3.357  -1.787  1.00  0.00           C  
HETATM   56  O14 UNL     1      -6.260  -4.497  -1.428  1.00  0.00           O  
HETATM   57  O15 UNL     1      -7.899  -3.076  -1.958  1.00  0.00           O  
HETATM   58  C42 UNL     1      -8.914  -4.020  -1.735  1.00  0.00           C  
HETATM   59  H1  UNL     1      -3.753  -5.209  -1.969  1.00  0.00           H  
HETATM   60  H2  UNL     1      -3.877  -4.723  -0.253  1.00  0.00           H  
HETATM   61  H3  UNL     1      -2.278  -4.939  -1.043  1.00  0.00           H  
HETATM   62  H4  UNL     1      -2.183  -2.897  -1.913  1.00  0.00           H  
HETATM   63  H5  UNL     1      -3.396  -2.566  -0.599  1.00  0.00           H  
HETATM   64  H6  UNL     1      -3.412  -3.948  -3.745  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.739  -1.561  -3.616  1.00  0.00           H  
HETATM   66  H8  UNL     1      -4.394  -0.824  -3.775  1.00  0.00           H  
HETATM   67  H9  UNL     1      -2.732  -1.026  -1.265  1.00  0.00           H  
HETATM   68  H10 UNL     1      -1.264  -0.470  -1.471  1.00  0.00           H  
HETATM   69  H11 UNL     1       0.180   0.180  -3.149  1.00  0.00           H  
HETATM   70  H12 UNL     1      -0.708   1.778  -3.389  1.00  0.00           H  
HETATM   71  H13 UNL     1       1.660   1.838  -2.593  1.00  0.00           H  
HETATM   72  H14 UNL     1       0.835   3.747  -3.350  1.00  0.00           H  
HETATM   73  H15 UNL     1       0.217   5.001  -2.256  1.00  0.00           H  
HETATM   74  H16 UNL     1      -0.977   3.792  -2.962  1.00  0.00           H  
HETATM   75  H17 UNL     1       2.466   3.346  -1.169  1.00  0.00           H  
HETATM   76  H18 UNL     1       1.420   4.847  -0.981  1.00  0.00           H  
HETATM   77  H19 UNL     1       1.390   3.598   0.300  1.00  0.00           H  
HETATM   78  H20 UNL     1       1.603   0.003  -1.207  1.00  0.00           H  
HETATM   79  H21 UNL     1       3.444   0.177  -0.855  1.00  0.00           H  
HETATM   80  H22 UNL     1       5.289   1.666  -0.720  1.00  0.00           H  
HETATM   81  H23 UNL     1       4.301   2.812   0.229  1.00  0.00           H  
HETATM   82  H24 UNL     1       6.260   2.160   1.331  1.00  0.00           H  
HETATM   83  H25 UNL     1       5.174   1.018   3.253  1.00  0.00           H  
HETATM   84  H26 UNL     1       6.623   0.175   0.279  1.00  0.00           H  
HETATM   85  H27 UNL     1       8.197   0.203   1.007  1.00  0.00           H  
HETATM   86  H28 UNL     1       8.774   1.338   3.261  1.00  0.00           H  
HETATM   87  H29 UNL     1       8.592  -0.238   4.041  1.00  0.00           H  
HETATM   88  H30 UNL     1      10.992   0.703   3.150  1.00  0.00           H  
HETATM   89  H31 UNL     1      10.634  -1.016   3.504  1.00  0.00           H  
HETATM   90  H32 UNL     1      11.669  -0.945   1.395  1.00  0.00           H  
HETATM   91  H33 UNL     1      10.681   1.478   1.290  1.00  0.00           H  
HETATM   92  H34 UNL     1       9.266  -1.068  -0.074  1.00  0.00           H  
HETATM   93  H35 UNL     1      10.440  -2.955  -0.540  1.00  0.00           H  
HETATM   94  H36 UNL     1       9.664  -3.634   0.982  1.00  0.00           H  
HETATM   95  H37 UNL     1      11.306  -2.943   1.019  1.00  0.00           H  
HETATM   96  H38 UNL     1       4.757  -1.685   1.607  1.00  0.00           H  
HETATM   97  H39 UNL     1       5.245  -0.704  -1.201  1.00  0.00           H  
HETATM   98  H40 UNL     1       3.846  -1.779  -0.854  1.00  0.00           H  
HETATM   99  H41 UNL     1       5.509  -2.340  -0.449  1.00  0.00           H  
HETATM  100  H42 UNL     1       0.124   0.953   1.116  1.00  0.00           H  
HETATM  101  H43 UNL     1      -1.230  -1.214   0.511  1.00  0.00           H  
HETATM  102  H44 UNL     1       0.190  -1.526  -0.652  1.00  0.00           H  
HETATM  103  H45 UNL     1       0.439  -1.312   1.081  1.00  0.00           H  
HETATM  104  H46 UNL     1      -7.425  -1.779  -0.205  1.00  0.00           H  
HETATM  105  H47 UNL     1      -3.709   2.815  -0.099  1.00  0.00           H  
HETATM  106  H48 UNL     1      -5.718   4.896   2.405  1.00  0.00           H  
HETATM  107  H49 UNL     1      -8.684   4.748   4.278  1.00  0.00           H  
HETATM  108  H50 UNL     1     -10.334   2.915   4.348  1.00  0.00           H  
HETATM  109  H51 UNL     1      -9.990   0.851   2.995  1.00  0.00           H  
HETATM  110  H52 UNL     1      -6.054  -1.772  -3.002  1.00  0.00           H  
HETATM  111  H53 UNL     1      -8.874  -4.338  -0.650  1.00  0.00           H  
HETATM  112  H54 UNL     1      -9.885  -3.447  -1.824  1.00  0.00           H  
HETATM  113  H55 UNL     1      -8.916  -4.860  -2.438  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4    5   54
CONECT    4   64
CONECT    5    6   65   66
CONECT    6    7   36   67
CONECT    7    8
CONECT    8    9   35   68
CONECT    9   10   69   70
CONECT   10   11   14   71
CONECT   11   12   13
CONECT   12   72   73   74
CONECT   13   75   76   77
CONECT   14   15   33   78
CONECT   15   16
CONECT   16   17   32   79
CONECT   17   18   80   81
CONECT   18   19   20   82
CONECT   19   83
CONECT   20   21   30   84
CONECT   21   22
CONECT   22   23   29   85
CONECT   23   24   86   87
CONECT   24   25   88   89
CONECT   25   26   27   90
CONECT   26   91
CONECT   27   28   29   92
CONECT   28   93   94   95
CONECT   30   31   32   96
CONECT   31   97   98   99
CONECT   33   34   35  100
CONECT   34  101  102  103
CONECT   36   37   37   41
CONECT   37   38   54
CONECT   38   39   39  104
CONECT   39   40   52
CONECT   40   41   41   43
CONECT   41   42
CONECT   42  105
CONECT   43   44   44   45
CONECT   45   46   46   51
CONECT   46   47   48
CONECT   47  106
CONECT   48   49   49  107
CONECT   49   50  108
CONECT   50   51   51  109
CONECT   51   52
CONECT   52   53   53
CONECT   54   55  110
CONECT   55   56   56   57
CONECT   57   58
CONECT   58  111  112  113
END

HMDB0254286
     RDKit          3D
MA 144 N1
113119  0  0  0  0  0  0  0  0999 V2000
   -3.3442   -4.5772   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -3.1185   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -2.6151   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -3.4095   -3.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -1.2670   -3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -0.3568   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.7512   -2.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    0.6528   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    1.0404   -2.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.8064   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    3.0953   -1.4475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378    3.9590   -2.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    3.7351   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    0.9160   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.4273    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    0.8213    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    1.7366    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    1.4590    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    1.5037    2.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570    0.0251    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -0.3782    2.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655   -0.3074    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    0.2649    3.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3464   -0.1546    2.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6623   -0.4915    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    0.6884    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   -1.4985    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034   -2.8248    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   -1.6224    1.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -0.8178    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314   -1.4408   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -0.1219    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    0.5344    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.9233    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    1.1920   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.1787   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -1.1584   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -0.9832   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.1604    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    1.1809    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7637    1.0000   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401    1.9668   -0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648    2.3900    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271    3.2830    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317    2.5387    2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001    3.7029    2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    4.7593    2.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5272    3.8550    3.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4396    2.8329    3.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2644    1.6847    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1714    1.5161    2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9661    0.3237    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8275   -0.6089    1.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613   -2.3171   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.3569   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602   -4.4972   -1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993   -3.0763   -1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9142   -4.0197   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -5.2094   -1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769   -4.7230   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -4.9386   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.8972   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.5665   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -3.9485   -3.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -1.5608   -3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941   -0.8245   -3.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324   -1.0259   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.4701   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.1796   -3.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080    1.7781   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.8382   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    3.7474   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    5.0007   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    3.7919   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    3.3459   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    4.8470   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    3.5983    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.0032   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.1768   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    1.6664   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    2.8121    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.1603    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    1.0176    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.1751    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.2029    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740    1.3383    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919   -0.2383    4.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    0.7026    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344   -1.0161    3.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6694   -0.9445    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    1.4783    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2660   -1.0681   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404   -2.9551   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636   -3.6342    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -2.9426    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573   -1.6845    1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   -0.7041   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -1.7791   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -2.3399   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.9528    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.2139    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.5259   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -1.3120    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -1.7791   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087    2.8146   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    4.8957    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6844    4.7478    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3340    2.9152    4.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9902    0.8512    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   -1.7723   -3.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8744   -4.3379   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8846   -3.4469   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163   -4.8605   -2.4375 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
  8  9  1  0
  9 10  1  0
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 10 14  1  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
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 27 28  1  0
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 20 30  1  0
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 14 33  1  0
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  6 36  1  0
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 46 47  1  0
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 51 52  1  0
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 37 54  1  0
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 55 57  1  0
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 35  8  1  0
 41 36  1  0
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 32 16  1  0
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 29 22  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  0
  2 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  8 68  1  0
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 31 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 38104  1  0
 42105  1  0
 47106  1  0
 48107  1  0
 49108  1  0
 50109  1  0
 54110  1  0
 58111  1  0
 58112  1  0
 58113  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₅NO₁₅

Average Molecular Weight

813.894

Monoisotopic Molecular Weight

813.357170075

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(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=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3

InChI Key

CPUWOKRFRYWIHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Amino acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Secondary aliphatic amine
Enamine
Organic oxoazanium
Secondary amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.35	ALOGPS
logP	3.56	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	220.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	204.76 m³·mol⁻¹	ChemAxon
Polarizability	87.27 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]+	268.624	30932474
DeepCCS	[M-H]-	266.799	30932474
DeepCCS	[M-2H]-	300.744	30932474
DeepCCS	[M+Na]+	274.519	30932474
AllCCS	[M+H]+	271.9	32859911
AllCCS	[M+H-H2O]+	272.1	32859911
AllCCS	[M+NH4]+	271.6	32859911
AllCCS	[M+Na]+	271.6	32859911
AllCCS	[M-H]-	237.2	32859911
AllCCS	[M+Na-2H]-	241.8	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
aclacinomycin N,1TMS,isomer #1	CCC1(O[Si](C)(C)C)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5724.1	Semi standard non polar	33892256
aclacinomycin N,1TMS,isomer #1	CCC1(O[Si](C)(C)C)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5569.8	Standard non polar	33892256
aclacinomycin N,1TMS,isomer #1	CCC1(O[Si](C)(C)C)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	7819.3	Standard polar	33892256
aclacinomycin N,1TMS,isomer #2	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O[Si](C)(C)C)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5737.7	Semi standard non polar	33892256
aclacinomycin N,1TMS,isomer #2	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O[Si](C)(C)C)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5505.4	Standard non polar	33892256
aclacinomycin N,1TMS,isomer #2	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O[Si](C)(C)C)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	7665.8	Standard polar	33892256
aclacinomycin N,1TMS,isomer #3	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O[Si](C)(C)C)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5740.5	Semi standard non polar	33892256
aclacinomycin N,1TMS,isomer #3	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O[Si](C)(C)C)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	5612.2	Standard non polar	33892256
aclacinomycin N,1TMS,isomer #3	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O[Si](C)(C)C)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)C1C(=O)OC	7698.0	Standard polar	33892256
aclacinomycin N,1TMS,isomer #4	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O[Si](C)(C)C)C1C(=O)OC	5730.2	Semi standard non polar	33892256
aclacinomycin N,1TMS,isomer #4	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O[Si](C)(C)C)C1C(=O)OC	5577.2	Standard non polar	33892256
aclacinomycin N,1TMS,isomer #4	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O[Si](C)(C)C)C1C(=O)OC	7755.6	Standard polar	33892256
aclacinomycin N,1TMS,isomer #5	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C3=C2O)C1C(=O)OC	5776.9	Semi standard non polar	33892256
aclacinomycin N,1TMS,isomer #5	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C3=C2O)C1C(=O)OC	5593.4	Standard non polar	33892256
aclacinomycin N,1TMS,isomer #5	CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=CC=CC(O[Si](C)(C)C)=C4C(=O)C3=C2O)C1C(=O)OC	7739.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 10V, Positive-QTOF	splash10-0ik9-2411423790-51404e51c24f4d42ba09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 20V, Positive-QTOF	splash10-0f8a-3941151210-18e8eab377da7ffdbd08	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 40V, Positive-QTOF	splash10-0002-4900000200-a809f5f67aee8df1f345	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 10V, Negative-QTOF	splash10-03di-0009620220-07d9dbf00d6401d081a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 20V, Negative-QTOF	splash10-002f-3709101110-d118e41678922a6d4ce5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin N 40V, Negative-QTOF	splash10-004i-1109111100-47d3b4596975cd7ffd51	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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Aclacinomycin N (HMDB0247946)

MOL for HMDB0247946 (Aclacinomycin N)

3D MOL for HMDB0247946 (Aclacinomycin N)

3D SDF for HMDB0247946 (Aclacinomycin N)

3D-SDF for HMDB0247946 (Aclacinomycin N)

PDB for HMDB0247946 (Aclacinomycin N)

3D PDB for HMDB0247946 (Aclacinomycin N)

SMILES for HMDB0247946 (Aclacinomycin N)

INCHI for HMDB0247946 (Aclacinomycin N)

Structure for HMDB0247946 (Aclacinomycin N)

3D Structure for HMDB0247946 (Aclacinomycin N)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra