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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:06:09 UTC

Update Date

2021-09-26 22:57:54 UTC

HMDB ID

HMDB0247948

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aclacinomycin X

Description

Aclacinomycin X, also known as siwenmycin or ma 144 S1, 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. Based on a literature review very few articles have been published on Aclacinomycin X. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aclacinomycin x is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aclacinomycin X 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


  Mrv1533004231514252D          

 59 65  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
    1.4289    3.3000    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
    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
    1.4289    4.9500    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
    0.0000    4.9500    0.0000 N   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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 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  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 40 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

HMDB0247948
     RDKit          3D
Aclacinomycin X
111117  0  0  0  0  0  0  0  0999 V2000
   -2.0480    0.3290   -4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.1120   -4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.3248   -3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    2.0836   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    2.1782   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.4934   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.7455   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.0955   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.0483    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5103    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.7211    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.7578    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.6277    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.6250    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.4862    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.4026    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    1.4627    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    1.1423    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    2.1281    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873   -0.2393    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.0932    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -0.6535    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562   -1.6887    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119   -1.2547    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -2.3576   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996   -0.0648    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093    0.3638   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    0.6191    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699    0.3335    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7073    0.9429    3.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.9591    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -0.6691   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.8480    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    1.9028    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.7720   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.6618   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    0.7276   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.0344   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.6939   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -0.7612    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.0715    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.6748    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3288    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -0.1111    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    0.5319    3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.8705    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025   -0.8908    4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -0.2403    5.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425   -1.6335    4.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275   -2.3268    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6717   -2.2865    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -1.5661    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0778   -1.5224    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -2.1536   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.0475   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -0.2553   -3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -1.2664   -4.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    0.5455   -3.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.2484   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.5005   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0435   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1365   -5.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    2.0929   -5.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.5333   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.7764   -4.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.4771   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    3.1095   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    2.2712   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.9066    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.8552    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.3248    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -0.6872   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -2.7144   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -3.7386    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6777    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.6860    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.0425    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.3448    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.6891    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.4488    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.5981   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.4664    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.1265    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.4265    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -0.7880    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -1.1077    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -0.9972   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -2.5013   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -3.3038   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -2.0942   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008    1.3366    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    1.3497    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    0.9956    4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -2.0622    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.4522   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.5777   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.1047   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.4456    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.5408   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    2.2259   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    3.4089    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231514252D          

 59 65  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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 17 18  1  0  0  0  0
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 38 40  1  0  0  0  0
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 43 44  2  0  0  0  0
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 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)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/C42H52N2O15/c1-8-42(52)16-28(32-21(34(42)40(51)53-7)12-22-33(37(32)50)36(49)31-20(35(22)48)10-9-11-25(31)45)57-29-14-24(44(5)6)38(18(3)54-29)58-30-15-27(47)39(19(4)55-30)59-41-23(43)13-26(46)17(2)56-41/h9-13,17-19,24,27-30,34,38-39,41,45,47,50,52H,8,14-16,43H2,1-7H3

> <INCHI_KEY>
OHMUKIWRHXAZQS-UHFFFAOYSA-N

> <FORMULA>
C42H52N2O15

> <MOLECULAR_WEIGHT>
824.877

> <EXACT_MASS>
824.336768982

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
86.84566915471737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[5-({5-[(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-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>
2.43

> <JCHEM_LOGP>
3.049499031876237

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.101086651624108

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.469178331977699

> <JCHEM_PKA_STRONGEST_BASIC>
8.639237532278525

> <JCHEM_POLAR_SURFACE_AREA>
243.06999999999996

> <JCHEM_REFRACTIVITY>
208.24450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[5-({5-[(3-amino-6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-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

$$$$

HMDB0247948
     RDKit          3D
Aclacinomycin X
111117  0  0  0  0  0  0  0  0999 V2000
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   -3.2671    1.1120   -4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.3248   -3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    2.0836   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    2.1782   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.4934   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.7455   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.0955   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.0483    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5103    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.7211    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.7578    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.6277    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.6250    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.4862    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.4026    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    1.4627    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    1.1423    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    2.1281    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5535   -2.3576   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0602   -0.6691   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.8480    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9530    2.7720   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2968    0.0344   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.6939   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -0.7612    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.0715    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.6748    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3288    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -0.1111    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    0.5319    3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.8705    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025   -0.8908    4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -0.2403    5.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425   -1.6335    4.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275   -2.3268    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6717   -2.2865    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -1.5661    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0778   -1.5224    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -2.1536   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0436   -0.2553   -3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -1.2664   -4.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    0.5455   -3.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.2484   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.5005   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0435   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1365   -5.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    2.0929   -5.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.5333   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.7764   -4.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.4771   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    3.1095   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    2.2712   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.9066    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.8552    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.3248    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -0.6872   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -2.7144   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -3.7386    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6777    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.6860    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.0425    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.3448    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.6891    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.4488    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.5981   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.4664    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.1265    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.4265    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -0.7880    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -1.1077    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -0.9972   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -2.5013   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -3.3038   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -2.0942   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008    1.3366    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    1.3497    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    0.9956    4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -2.0622    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.4522   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.5777   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.1047   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.4456    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.5408   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    2.2259   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    3.4089    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -1.2578   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    1.8957    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.3186    5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7988   -1.6663    5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0041   -2.8839    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2308   -2.8395    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.8223   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8818    1.1910   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950   -0.4845   -4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589   -0.0825   -5.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+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       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.000   9.240   0.000  0.00  0.00           N+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  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   59  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   55                                             
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   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
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   54                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   52                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   40   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   37   55                                                  
CONECT   55   54    3   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

COMPND    HMDB0247948
HETATM    1  C1  UNL     1      -2.048   0.329  -4.233  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.267   1.112  -4.571  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.217   1.325  -3.397  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.275   2.084  -3.978  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.646   2.178  -2.322  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.426   1.493  -0.994  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.280   0.746  -1.104  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.263   1.095  -0.227  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.857  -0.048   0.667  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.528  -0.510   0.205  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.831  -1.721   0.885  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.117  -2.758   0.518  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.788  -1.628   2.332  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.473   0.625   0.577  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.715   0.486   0.025  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.758   0.403   0.935  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.794   1.463   0.809  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.925   1.142   1.776  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.905   2.128   1.743  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.487  -0.239   1.574  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.777  -0.093   1.058  1.00  0.00           O  
HETATM   22  C16 UNL     1       8.733  -0.654   1.901  1.00  0.00           C  
HETATM   23  O6  UNL     1       9.356  -1.689   1.224  1.00  0.00           O  
HETATM   24  C17 UNL     1       9.812  -1.255   0.005  1.00  0.00           C  
HETATM   25  C18 UNL     1      10.554  -2.358  -0.735  1.00  0.00           C  
HETATM   26  C19 UNL     1      10.700  -0.065   0.137  1.00  0.00           C  
HETATM   27  O7  UNL     1      11.409   0.364  -0.798  1.00  0.00           O  
HETATM   28  C20 UNL     1      10.728   0.619   1.425  1.00  0.00           C  
HETATM   29  C21 UNL     1       9.770   0.333   2.287  1.00  0.00           C  
HETATM   30  N2  UNL     1       9.707   0.943   3.566  1.00  0.00           N  
HETATM   31  C22 UNL     1       5.639  -0.959   0.588  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.060  -0.669  -0.836  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.299  -0.848   0.766  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.886   1.903   0.020  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.953   2.772  -0.552  1.00  0.00           C  
HETATM   36  O9  UNL     1      -0.159   1.662  -0.861  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.616   0.728  -0.575  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.297   0.034  -1.554  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.414  -0.694  -1.227  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.895  -0.761   0.075  1.00  0.00           C  
HETATM   41  C30 UNL     1      -6.216  -0.072   1.043  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.072   0.675   0.713  1.00  0.00           C  
HETATM   43  O10 UNL     1      -4.466   1.329   1.758  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.691  -0.111   2.440  1.00  0.00           C  
HETATM   45  O11 UNL     1      -6.050   0.532   3.317  1.00  0.00           O  
HETATM   46  C33 UNL     1      -7.873  -0.871   2.822  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.303  -0.891   4.150  1.00  0.00           C  
HETATM   48  O12 UNL     1      -7.698  -0.240   5.182  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.442  -1.633   4.461  1.00  0.00           C  
HETATM   50  C36 UNL     1     -10.127  -2.327   3.497  1.00  0.00           C  
HETATM   51  C37 UNL     1      -9.672  -2.286   2.176  1.00  0.00           C  
HETATM   52  C38 UNL     1      -8.557  -1.566   1.845  1.00  0.00           C  
HETATM   53  C39 UNL     1      -8.078  -1.522   0.453  1.00  0.00           C  
HETATM   54  O13 UNL     1      -8.696  -2.154  -0.444  1.00  0.00           O  
HETATM   55  C40 UNL     1      -4.865   0.048  -2.967  1.00  0.00           C  
HETATM   56  C41 UNL     1      -6.044  -0.255  -3.813  1.00  0.00           C  
HETATM   57  O14 UNL     1      -6.077  -1.266  -4.567  1.00  0.00           O  
HETATM   58  O15 UNL     1      -7.189   0.546  -3.835  1.00  0.00           O  
HETATM   59  C42 UNL     1      -8.312   0.248  -4.646  1.00  0.00           C  
HETATM   60  H1  UNL     1      -2.205  -0.500  -3.548  1.00  0.00           H  
HETATM   61  H2  UNL     1      -1.255   1.043  -3.893  1.00  0.00           H  
HETATM   62  H3  UNL     1      -1.592  -0.136  -5.156  1.00  0.00           H  
HETATM   63  H4  UNL     1      -3.065   2.093  -5.022  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.832   0.533  -5.350  1.00  0.00           H  
HETATM   65  H6  UNL     1      -4.875   2.776  -4.564  1.00  0.00           H  
HETATM   66  H7  UNL     1      -2.612   2.477  -2.669  1.00  0.00           H  
HETATM   67  H8  UNL     1      -4.196   3.109  -2.169  1.00  0.00           H  
HETATM   68  H9  UNL     1      -3.266   2.271  -0.227  1.00  0.00           H  
HETATM   69  H10 UNL     1      -1.655   1.907   0.418  1.00  0.00           H  
HETATM   70  H11 UNL     1      -1.591  -0.855   0.550  1.00  0.00           H  
HETATM   71  H12 UNL     1      -0.717   0.325   1.681  1.00  0.00           H  
HETATM   72  H13 UNL     1       0.562  -0.687  -0.876  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.422  -2.714  -0.547  1.00  0.00           H  
HETATM   74  H15 UNL     1       0.367  -3.739   0.720  1.00  0.00           H  
HETATM   75  H16 UNL     1      -0.973  -2.678   1.203  1.00  0.00           H  
HETATM   76  H17 UNL     1       0.956  -2.686   2.691  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.639  -1.043   2.727  1.00  0.00           H  
HETATM   78  H19 UNL     1      -0.190  -1.345   2.722  1.00  0.00           H  
HETATM   79  H20 UNL     1       1.457   0.689   1.668  1.00  0.00           H  
HETATM   80  H21 UNL     1       3.370   0.449   2.000  1.00  0.00           H  
HETATM   81  H22 UNL     1       5.118   1.598  -0.222  1.00  0.00           H  
HETATM   82  H23 UNL     1       4.434   2.466   1.145  1.00  0.00           H  
HETATM   83  H24 UNL     1       5.431   1.127   2.793  1.00  0.00           H  
HETATM   84  H25 UNL     1       7.063   2.426   2.680  1.00  0.00           H  
HETATM   85  H26 UNL     1       6.589  -0.788   2.535  1.00  0.00           H  
HETATM   86  H27 UNL     1       8.256  -1.108   2.804  1.00  0.00           H  
HETATM   87  H28 UNL     1       8.924  -0.997  -0.626  1.00  0.00           H  
HETATM   88  H29 UNL     1      10.165  -2.501  -1.755  1.00  0.00           H  
HETATM   89  H30 UNL     1      10.456  -3.304  -0.126  1.00  0.00           H  
HETATM   90  H31 UNL     1      11.624  -2.094  -0.759  1.00  0.00           H  
HETATM   91  H32 UNL     1      11.501   1.337   1.681  1.00  0.00           H  
HETATM   92  H33 UNL     1      10.533   1.350   4.056  1.00  0.00           H  
HETATM   93  H34 UNL     1       8.793   0.996   4.055  1.00  0.00           H  
HETATM   94  H35 UNL     1       5.875  -2.062   0.735  1.00  0.00           H  
HETATM   95  H36 UNL     1       5.141  -0.452  -1.450  1.00  0.00           H  
HETATM   96  H37 UNL     1       6.490  -1.578  -1.351  1.00  0.00           H  
HETATM   97  H38 UNL     1       6.832   0.105  -0.916  1.00  0.00           H  
HETATM   98  H39 UNL     1       0.426   2.446   0.872  1.00  0.00           H  
HETATM   99  H40 UNL     1       1.468   3.541  -1.226  1.00  0.00           H  
HETATM  100  H41 UNL     1       2.743   2.226  -1.069  1.00  0.00           H  
HETATM  101  H42 UNL     1       2.450   3.409   0.228  1.00  0.00           H  
HETATM  102  H43 UNL     1      -6.986  -1.258  -1.960  1.00  0.00           H  
HETATM  103  H44 UNL     1      -3.658   1.896   1.714  1.00  0.00           H  
HETATM  104  H45 UNL     1      -6.932   0.319   5.258  1.00  0.00           H  
HETATM  105  H46 UNL     1      -9.799  -1.666   5.484  1.00  0.00           H  
HETATM  106  H47 UNL     1     -11.004  -2.884   3.796  1.00  0.00           H  
HETATM  107  H48 UNL     1     -10.231  -2.839   1.447  1.00  0.00           H  
HETATM  108  H49 UNL     1      -4.159  -0.822  -3.075  1.00  0.00           H  
HETATM  109  H50 UNL     1      -8.882   1.191  -4.838  1.00  0.00           H  
HETATM  110  H51 UNL     1      -8.995  -0.485  -4.210  1.00  0.00           H  
HETATM  111  H52 UNL     1      -7.959  -0.082  -5.658  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    5   55
CONECT    4   65
CONECT    5    6   66   67
CONECT    6    7   37   68
CONECT    7    8
CONECT    8    9   36   69
CONECT    9   10   70   71
CONECT   10   11   14   72
CONECT   11   12   13
CONECT   12   73   74   75
CONECT   13   76   77   78
CONECT   14   15   34   79
CONECT   15   16
CONECT   16   17   33   80
CONECT   17   18   81   82
CONECT   18   19   20   83
CONECT   19   84
CONECT   20   21   31   85
CONECT   21   22
CONECT   22   23   29   86
CONECT   23   24
CONECT   24   25   26   87
CONECT   25   88   89   90
CONECT   26   27   27   28
CONECT   28   29   29   91
CONECT   29   30
CONECT   30   92   93
CONECT   31   32   33   94
CONECT   32   95   96   97
CONECT   34   35   36   98
CONECT   35   99  100  101
CONECT   37   38   38   42
CONECT   38   39   55
CONECT   39   40   40  102
CONECT   40   41   53
CONECT   41   42   42   44
CONECT   42   43
CONECT   43  103
CONECT   44   45   45   46
CONECT   46   47   47   52
CONECT   47   48   49
CONECT   48  104
CONECT   49   50   50  105
CONECT   50   51  106
CONECT   51   52   52  107
CONECT   52   53
CONECT   53   54   54
CONECT   55   56  108
CONECT   56   57   57   58
CONECT   58   59
CONECT   59  109  110  111
END

HMDB0247948
     RDKit          3D
Aclacinomycin X
111117  0  0  0  0  0  0  0  0999 V2000
   -2.0480    0.3290   -4.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671    1.1120   -4.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.3248   -3.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745    2.0836   -3.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    2.1782   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    1.4934   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.7455   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.0955   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.0483    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5103    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -1.7211    0.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.7578    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -1.6277    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.6250    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.4862    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.4026    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    1.4627    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    1.1423    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054    2.1281    1.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873   -0.2393    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770   -0.0932    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333   -0.6535    1.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562   -1.6887    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8119   -1.2547    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535   -2.3576   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6996   -0.0648    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4093    0.3638   -0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    0.6191    1.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699    0.3335    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7073    0.9429    3.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -0.9591    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -0.6691   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.8480    0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    1.9028    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.7720   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.6618   -0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    0.7276   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2968    0.0344   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4139   -0.6939   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8949   -0.7612    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162   -0.0715    1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.6748    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    1.3288    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -0.1111    2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    0.5319    3.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8730   -0.8705    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3025   -0.8908    4.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6976   -0.2403    5.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4425   -1.6335    4.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1275   -2.3268    3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6717   -2.2865    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -1.5661    1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0778   -1.5224    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6960   -2.1536   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.0475   -2.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -0.2553   -3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765   -1.2664   -4.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1888    0.5455   -3.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3117    0.2484   -4.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -0.5005   -3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0435   -3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.1365   -5.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    2.0929   -5.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.5333   -5.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.7764   -4.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    2.4771   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    3.1095   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    2.2712   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    1.9066    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.8552    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.3248    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -0.6872   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220   -2.7144   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -3.7386    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -2.6777    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556   -2.6860    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.0425    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.3448    2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    0.6891    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.4488    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184    1.5981   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    2.4664    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.1265    2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.4265    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -0.7880    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561   -1.1077    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9243   -0.9972   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -2.5013   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563   -3.3038   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -2.0942   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5008    1.3366    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    1.3497    4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    0.9956    4.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -2.0622    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.4522   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.5777   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8318    0.1047   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.4456    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.5408   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    2.2259   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    3.4089    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9861   -1.2578   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580    1.8957    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9324    0.3186    5.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7988   -1.6663    5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0041   -2.8839    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2308   -2.8395    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -0.8223   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8818    1.1910   -4.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950   -0.4845   -4.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9589   -0.0825   -5.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aclacinomycin T	HMDB
Siwenmycin	HMDB
MA 144 S1	HMDB
Aclacinomycin m	HMDB
MA 144 N1	HMDB
Aclacinomycin hydrochloride	HMDB
Aclacinomycin	HMDB
Aclacinomycin b	HMDB
Aclacinomycin N	HMDB
Aclacinomycin y	HMDB
Aclacinomycins	HMDB
Aclacinomycin S	HMDB
Methyl 4-{[5-({5-[(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	HMDB

Chemical Formula

C₄₂H₅₂N₂O₁₅

Average Molecular Weight

824.877

Monoisotopic Molecular Weight

824.336768982

IUPAC Name

methyl 4-{[5-({5-[(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)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/C42H52N2O15/c1-8-42(52)16-28(32-21(34(42)40(51)53-7)12-22-33(37(32)50)36(49)31-20(35(22)48)10-9-11-25(31)45)57-29-14-24(44(5)6)38(18(3)54-29)58-30-15-27(47)39(19(4)55-30)59-41-23(43)13-26(46)17(2)56-41/h9-13,17-19,24,27-30,34,38-39,41,45,47,50,52H,8,14-16,43H2,1-7H3

InChI Key

OHMUKIWRHXAZQS-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

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

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	2.43	ALOGPS
logP	3.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.24 m³·mol⁻¹	ChemAxon
Polarizability	86.85 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]+	268.172	30932474
DeepCCS	[M-H]-	266.347	30932474
DeepCCS	[M-2H]-	300.342	30932474
DeepCCS	[M+Na]+	274.117	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aclacinomycin X	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)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	5922.0	Standard polar	33892256
Aclacinomycin X	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)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	4573.7	Standard non polar	33892256
Aclacinomycin X	CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)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	6113.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aclacinomycin X GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 10V, Positive-QTOF	splash10-0059-0312335490-089af80ff16807c3364d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 20V, Positive-QTOF	splash10-004i-0921041020-5f003de49e1f0b00616f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 40V, Positive-QTOF	splash10-004i-1910000000-4a556e5000aa5c84dd7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 10V, Negative-QTOF	splash10-0c00-0107961040-9fca4aa7fd01bc9cd1e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 20V, Negative-QTOF	splash10-0006-0907202010-7d1037f5b479fbeb151b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aclacinomycin X 40V, Negative-QTOF	splash10-02dj-2209111000-5302793d2ec26717f623	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

338924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

382513

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 X (HMDB0247948)

MOL for HMDB0247948 (Aclacinomycin X)

3D MOL for HMDB0247948 (Aclacinomycin X)

3D SDF for HMDB0247948 (Aclacinomycin X)

3D-SDF for HMDB0247948 (Aclacinomycin X)

PDB for HMDB0247948 (Aclacinomycin X)

3D PDB for HMDB0247948 (Aclacinomycin X)

SMILES for HMDB0247948 (Aclacinomycin X)

INCHI for HMDB0247948 (Aclacinomycin X)

Structure for HMDB0247948 (Aclacinomycin X)

3D Structure for HMDB0247948 (Aclacinomycin X)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra