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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:37:27 UTC

Update Date

2021-09-26 22:59:48 UTC

HMDB ID

HMDB0249134

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Isorhodomycinone

Description

beta-Isorhodomycinone 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 a significant number of articles have been published on beta-Isorhodomycinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-isorhodomycinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Isorhodomycinone 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

  Mrv1652309112105372D          

 57 63  0  0  0  0            999 V2000
    6.8104   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    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 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   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    3.3000    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
    7.1447    3.3000    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
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 45 51  1  0  0  0  0
 50 52  1  0  0  0  0
 39 53  1  0  0  0  0
 31 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 57  1  0  0  0  0
M  END

HMDB0249134
     RDKit          3D
beta-Isorhodomycinone
108114  0  0  0  0  0  0  0  0999 V2000
   -6.1445    3.4411   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    2.9190   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8266   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    4.1621   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.9831   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.7462   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.1126   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.5590   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.1771    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.5108    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.7860    1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.3394    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.6419    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6170   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.3189   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.5430   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.1125   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    0.5056   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -0.5966   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.2472   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    0.5615   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.5384   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   -0.3315    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.6542    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1400   -1.9328   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -2.7717   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0208   -2.1421   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -3.2022   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3827   -0.9119   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    1.0750    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    1.1008    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.4866    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.2112   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    0.3182   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5928   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.1792   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -1.1665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -2.0774   -0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -1.6476    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.7953    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744    0.5648    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    1.4572    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    1.0275    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.4811    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828    3.2217    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367   -1.3828    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.5906    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0648   -2.8274    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -3.3079    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.5275    3.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2382   -4.7009    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -5.5373    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -5.0587    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -5.9339    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   -3.6945    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -3.1022    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -3.8244    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.5993   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    2.7665   -4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9434    1.9621   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115    3.6909   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    4.6450   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.5989   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.6716   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.0205   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.1630   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.1406    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.2610    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.1313    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    3.1437    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.8396    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.5500    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.7331    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.4736    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.6935    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.4527   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.4786   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.2169   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.8313   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.2792   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.7453   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -0.8151   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -1.3917    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314   -0.9863    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.7264    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    0.1692   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   -0.8311    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020   -2.4464   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -3.0968   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -3.1410    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518   -4.2163   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4540    1.4593    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.1557    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.8850    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    2.1498   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    0.4775   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.6002   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.7601   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.8825   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162    1.4806    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.7025    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    3.8040    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54108  1  0
M  END

  Mrv1652309112105372D          

 57 63  0  0  0  0            999 V2000
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 45 51  1  0  0  0  0
 50 52  1  0  0  0  0
 39 53  1  0  0  0  0
 31 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249134

> <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(O)=C2C1O)C(=O)C1=C(O)C=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H51NO16/c1-7-40(51)14-23(29-32(39(40)50)36(49)31-30(35(29)48)33(46)27-20(43)8-9-21(44)28(27)34(31)47)55-25-12-18(41(5)6)37(16(3)53-25)57-26-13-22(45)38(17(4)54-26)56-24-11-10-19(42)15(2)52-24/h8-9,15-18,22-26,37-39,43-45,48-51H,7,10-14H2,1-6H3

> <INCHI_KEY>
CHGJHKQZZYYATJ-UHFFFAOYSA-N

> <FORMULA>
C40H51NO16

> <MOLECULAR_WEIGHT>
801.839

> <EXACT_MASS>
801.320784566

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.10825661764606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,7,8,11-hexahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
4.462251098819095

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.777837492997355

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.770377026348296

> <JCHEM_PKA_STRONGEST_BASIC>
8.284638978070578

> <JCHEM_POLAR_SURFACE_AREA>
251.4399999999999

> <JCHEM_REFRACTIVITY>
198.18010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,7,8,11-hexahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249134
     RDKit          3D
beta-Isorhodomycinone
108114  0  0  0  0  0  0  0  0999 V2000
   -6.1445    3.4411   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    2.9190   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8266   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    4.1621   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.9831   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.7462   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.1126   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.5590   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.1771    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.5108    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.7860    1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.3394    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.6419    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6170   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.3189   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.5430   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.1125   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    0.5056   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -0.5966   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.2472   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    0.5615   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.5384   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   -0.3315    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.6542    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1400   -1.9328   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -2.7717   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0208   -2.1421   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -3.2022   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7675    1.0750    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    1.1008    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.4866    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8378    0.3182   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5928   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.1792   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -1.1665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -2.0774   -0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -1.6476    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.7953    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744    0.5648    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    1.4572    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    1.0275    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.4811    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828    3.2217    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367   -1.3828    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.5906    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0648   -2.8274    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -3.3079    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.5275    3.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2382   -4.7009    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -5.5373    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -5.0587    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -5.9339    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   -3.6945    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -3.1022    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -3.8244    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.5993   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    2.7665   -4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    4.4775   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    1.9621   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115    3.6909   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    4.6450   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.5989   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.6716   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.0205   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.1630   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.1406    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.2610    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.1313    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    3.1437    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.8396    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.5500    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.7331    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.4736    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.6935    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.4527   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.4786   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.2169   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.8313   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.2792   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.7453   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -0.8151   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -1.3917    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314   -0.9863    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.7264    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    0.1692   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   -0.8311    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020   -2.4464   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -3.0968   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -3.1410    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518   -4.2163   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    2.0807    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.4593    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.1557    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.8850    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    2.1498   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    0.4775   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.6002   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.7601   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.8825   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162    1.4806    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.7025    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    3.8040    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778   -1.5838    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443   -5.1136    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026   -6.6277    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -5.8356    0.3876 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
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.713  -1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      12.003   8.470   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.186   0.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   57                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22    8   24                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27    7                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   53                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50   45                                                       
CONECT   52   50                                                            
CONECT   53   39                                                            
CONECT   54   31   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    3                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0249134
HETATM    1  C1  UNL     1      -6.145   3.441  -3.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.401   2.919  -2.016  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.080   2.827  -1.247  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.575   4.162  -1.224  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.096   1.983  -1.948  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.614   0.746  -1.201  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.489   1.113  -0.524  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.302   0.559  -0.917  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.678  -0.177   0.212  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.583   0.511   0.644  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.292   1.786   1.229  1.00  0.00           N  
HETATM   12  C9  UNL     1       1.547   2.339   1.738  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.612   1.642   2.328  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.478   0.617  -0.574  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.636   1.319  -0.333  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.781   0.543  -0.483  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.548   1.112  -1.654  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.912   0.506  -1.798  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.945  -0.597  -2.618  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.553   0.247  -0.428  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.909   0.561  -0.461  1.00  0.00           O  
HETATM   22  C16 UNL     1       8.704  -0.538  -0.166  1.00  0.00           C  
HETATM   23  C17 UNL     1       9.677  -0.332   0.942  1.00  0.00           C  
HETATM   24  C18 UNL     1      11.116  -0.654   0.567  1.00  0.00           C  
HETATM   25  C19 UNL     1      11.140  -1.933  -0.217  1.00  0.00           C  
HETATM   26  O6  UNL     1      12.009  -2.772  -0.106  1.00  0.00           O  
HETATM   27  C20 UNL     1      10.021  -2.142  -1.168  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.067  -3.202  -0.663  1.00  0.00           C  
HETATM   29  O7  UNL     1       9.383  -0.912  -1.332  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.768   1.075   0.564  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.410   1.101   1.934  1.00  0.00           C  
HETATM   32  O8  UNL     1       4.507   0.487   0.672  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.766   1.211  -1.748  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.838   0.318  -2.978  1.00  0.00           C  
HETATM   35  O9  UNL     1      -0.536   1.593  -1.448  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.689   0.179  -0.366  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.915  -1.166  -0.216  1.00  0.00           C  
HETATM   38  O10 UNL     1      -4.106  -2.077  -0.861  1.00  0.00           O  
HETATM   39  C28 UNL     1      -5.947  -1.648   0.575  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.782  -0.795   1.240  1.00  0.00           C  
HETATM   41  C30 UNL     1      -6.574   0.565   1.106  1.00  0.00           C  
HETATM   42  O11 UNL     1      -7.368   1.457   1.740  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.542   1.028   0.314  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.321   2.481   0.188  1.00  0.00           C  
HETATM   45  O12 UNL     1      -6.383   3.222   0.705  1.00  0.00           O  
HETATM   46  C33 UNL     1      -7.837  -1.383   2.050  1.00  0.00           C  
HETATM   47  O13 UNL     1      -8.595  -0.591   2.654  1.00  0.00           O  
HETATM   48  C34 UNL     1      -8.065  -2.827   2.201  1.00  0.00           C  
HETATM   49  C35 UNL     1      -9.082  -3.308   2.986  1.00  0.00           C  
HETATM   50  O14 UNL     1      -9.942  -2.528   3.669  1.00  0.00           O  
HETATM   51  C36 UNL     1      -9.238  -4.701   3.084  1.00  0.00           C  
HETATM   52  C37 UNL     1      -8.403  -5.537   2.419  1.00  0.00           C  
HETATM   53  C38 UNL     1      -7.351  -5.059   1.607  1.00  0.00           C  
HETATM   54  O15 UNL     1      -6.551  -5.934   0.969  1.00  0.00           O  
HETATM   55  C39 UNL     1      -7.199  -3.694   1.511  1.00  0.00           C  
HETATM   56  C40 UNL     1      -6.134  -3.102   0.694  1.00  0.00           C  
HETATM   57  O16 UNL     1      -5.330  -3.824   0.055  1.00  0.00           O  
HETATM   58  H1  UNL     1      -5.033   3.599  -3.539  1.00  0.00           H  
HETATM   59  H2  UNL     1      -6.482   2.767  -4.209  1.00  0.00           H  
HETATM   60  H3  UNL     1      -6.572   4.478  -3.538  1.00  0.00           H  
HETATM   61  H4  UNL     1      -6.943   1.962  -2.000  1.00  0.00           H  
HETATM   62  H5  UNL     1      -7.012   3.691  -1.467  1.00  0.00           H  
HETATM   63  H6  UNL     1      -4.973   4.645  -0.455  1.00  0.00           H  
HETATM   64  H7  UNL     1      -3.215   2.599  -2.256  1.00  0.00           H  
HETATM   65  H8  UNL     1      -4.546   1.672  -2.943  1.00  0.00           H  
HETATM   66  H9  UNL     1      -3.348   0.020  -1.989  1.00  0.00           H  
HETATM   67  H10 UNL     1      -1.423  -0.163  -1.775  1.00  0.00           H  
HETATM   68  H11 UNL     1      -1.370  -0.141   1.090  1.00  0.00           H  
HETATM   69  H12 UNL     1      -0.534  -1.261   0.021  1.00  0.00           H  
HETATM   70  H13 UNL     1       1.044  -0.131   1.431  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.937   3.144   1.081  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.355   2.840   2.732  1.00  0.00           H  
HETATM   73  H16 UNL     1       2.277   1.550   1.956  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.677   1.733   2.042  1.00  0.00           H  
HETATM   75  H18 UNL     1      -0.440   2.474   3.069  1.00  0.00           H  
HETATM   76  H19 UNL     1      -0.432   0.694   2.914  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.724  -0.453  -0.844  1.00  0.00           H  
HETATM   78  H21 UNL     1       3.439  -0.479  -0.758  1.00  0.00           H  
HETATM   79  H22 UNL     1       4.534   2.217  -1.624  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.971   0.831  -2.572  1.00  0.00           H  
HETATM   81  H24 UNL     1       6.569   1.279  -2.271  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.841  -0.745  -3.011  1.00  0.00           H  
HETATM   83  H26 UNL     1       6.358  -0.815  -0.186  1.00  0.00           H  
HETATM   84  H27 UNL     1       7.999  -1.392   0.058  1.00  0.00           H  
HETATM   85  H28 UNL     1       9.431  -0.986   1.807  1.00  0.00           H  
HETATM   86  H29 UNL     1       9.669   0.726   1.310  1.00  0.00           H  
HETATM   87  H30 UNL     1      11.573   0.169  -0.039  1.00  0.00           H  
HETATM   88  H31 UNL     1      11.724  -0.831   1.471  1.00  0.00           H  
HETATM   89  H32 UNL     1      10.402  -2.446  -2.160  1.00  0.00           H  
HETATM   90  H33 UNL     1       8.054  -3.097  -1.056  1.00  0.00           H  
HETATM   91  H34 UNL     1       9.010  -3.141   0.463  1.00  0.00           H  
HETATM   92  H35 UNL     1       9.452  -4.216  -0.890  1.00  0.00           H  
HETATM   93  H36 UNL     1       5.658   2.081   0.146  1.00  0.00           H  
HETATM   94  H37 UNL     1       7.454   1.459   1.851  1.00  0.00           H  
HETATM   95  H38 UNL     1       6.282   0.156   2.466  1.00  0.00           H  
HETATM   96  H39 UNL     1       5.872   1.885   2.517  1.00  0.00           H  
HETATM   97  H40 UNL     1       1.286   2.150  -2.027  1.00  0.00           H  
HETATM   98  H41 UNL     1       1.805   0.478  -3.527  1.00  0.00           H  
HETATM   99  H42 UNL     1       0.045   0.600  -3.711  1.00  0.00           H  
HETATM  100  H43 UNL     1       0.814  -0.760  -2.722  1.00  0.00           H  
HETATM  101  H44 UNL     1      -3.329  -1.882  -1.453  1.00  0.00           H  
HETATM  102  H45 UNL     1      -8.116   1.481   2.321  1.00  0.00           H  
HETATM  103  H46 UNL     1      -4.382   2.702   0.749  1.00  0.00           H  
HETATM  104  H47 UNL     1      -6.033   3.804   1.439  1.00  0.00           H  
HETATM  105  H48 UNL     1     -10.078  -1.584   3.791  1.00  0.00           H  
HETATM  106  H49 UNL     1     -10.044  -5.114   3.707  1.00  0.00           H  
HETATM  107  H50 UNL     1      -8.503  -6.628   2.478  1.00  0.00           H  
HETATM  108  H51 UNL     1      -5.806  -5.836   0.388  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    5   44
CONECT    4   63
CONECT    5    6   64   65
CONECT    6    7   36   66
CONECT    7    8
CONECT    8    9   35   67
CONECT    9   10   68   69
CONECT   10   11   14   70
CONECT   11   12   13
CONECT   12   71   72   73
CONECT   13   74   75   76
CONECT   14   15   33   77
CONECT   15   16
CONECT   16   17   32   78
CONECT   17   18   79   80
CONECT   18   19   20   81
CONECT   19   82
CONECT   20   21   30   83
CONECT   21   22
CONECT   22   23   29   84
CONECT   23   24   85   86
CONECT   24   25   87   88
CONECT   25   26   26   27
CONECT   27   28   29   89
CONECT   28   90   91   92
CONECT   30   31   32   93
CONECT   31   94   95   96
CONECT   33   34   35   97
CONECT   34   98   99  100
CONECT   36   37   37   43
CONECT   37   38   39
CONECT   38  101
CONECT   39   40   40   56
CONECT   40   41   46
CONECT   41   42   43   43
CONECT   42  102
CONECT   43   44
CONECT   44   45  103
CONECT   45  104
CONECT   46   47   47   48
CONECT   48   49   49   55
CONECT   49   50   51
CONECT   50  105
CONECT   51   52   52  106
CONECT   52   53  107
CONECT   53   54   55   55
CONECT   54  108
CONECT   55   56
CONECT   56   57   57
END

HMDB0249134
     RDKit          3D
beta-Isorhodomycinone
108114  0  0  0  0  0  0  0  0999 V2000
   -6.1445    3.4411   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007    2.9190   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.8266   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    4.1621   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.9831   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    0.7462   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.1126   -0.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.5590   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.1771    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.5108    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    1.7860    1.2288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    2.3394    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    1.6419    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    0.6170   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.3189   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    0.5430   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.1125   -1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    0.5056   -1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -0.5966   -2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    0.2472   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091    0.5615   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041   -0.5384   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6768   -0.3315    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -0.6542    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1400   -1.9328   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088   -2.7717   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0208   -2.1421   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0673   -3.2022   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3827   -0.9119   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    1.0750    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    1.1008    1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.4866    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    1.2112   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378    0.3182   -2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.5928   -1.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889    0.1792   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -1.1665   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058   -2.0774   -0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -1.6476    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7818   -0.7953    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744    0.5648    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    1.4572    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    1.0275    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209    2.4811    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828    3.2217    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367   -1.3828    2.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5955   -0.5906    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0648   -2.8274    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0823   -3.3079    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9416   -2.5275    3.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2382   -4.7009    3.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4032   -5.5373    2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510   -5.0587    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512   -5.9339    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   -3.6945    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1343   -3.1022    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -3.8244    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    3.5993   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824    2.7665   -4.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5724    4.4775   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9434    1.9621   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0115    3.6909   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    4.6450   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.5989   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    1.6716   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.0205   -1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -0.1630   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.1406    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.2610    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -0.1313    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367    3.1437    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548    2.8396    2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    1.5500    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.7331    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.4736    3.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.6935    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.4527   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.4786   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    2.2169   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    0.8313   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    1.2792   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411   -0.7453   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584   -0.8151   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989   -1.3917    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314   -0.9863    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    0.7264    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    0.1692   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   -0.8311    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020   -2.4464   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -3.0968   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0105   -3.1410    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518   -4.2163   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    2.0807    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.4593    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824    0.1557    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.8850    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    2.1498   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    0.4775   -3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450    0.6002   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.7601   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -1.8825   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1162    1.4806    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.7025    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331    3.8040    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0778   -1.5838    3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0443   -5.1136    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026   -6.6277    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8056   -5.8356    0.3876 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
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 20 30  1  0
 30 31  1  0
 30 32  1  0
 14 33  1  0
 33 34  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Isorhodomycinone	Generator
Β-isorhodomycinone	Generator

Chemical Formula

C₄₀H₅₁NO₁₆

Average Molecular Weight

801.839

Monoisotopic Molecular Weight

801.320784566

IUPAC Name

10-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,7,8,11-hexahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

10-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-8-ethyl-1,4,6,7,8,11-hexahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

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(O)=C2C1O)C(=O)C1=C(O)C=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C40H51NO16/c1-7-40(51)14-23(29-32(39(40)50)36(49)31-30(35(29)48)33(46)27-20(43)8-9-21(44)28(27)34(31)47)55-25-12-18(41(5)6)37(16(3)53-25)57-26-13-22(45)38(17(4)54-26)56-24-11-10-19(42)15(2)52-24/h8-9,15-18,22-26,37-39,43-45,48-51H,7,10-14H2,1-6H3

InChI Key

CHGJHKQZZYYATJ-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
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Disaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Benzenoid
Oxane
Tertiary alcohol
Vinylogous acid
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Cyclic ketone
Ketone
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Alcohol
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aldehyde
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.52	ALOGPS
logP	4.46	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	251.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.18 m³·mol⁻¹	ChemAxon
Polarizability	84.11 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]+	266.613	30932474
DeepCCS	[M-H]-	264.788	30932474
DeepCCS	[M-2H]-	298.696	30932474
DeepCCS	[M+Na]+	272.471	30932474
AllCCS	[M+H]+	265.0	32859911
AllCCS	[M+H-H2O]+	265.2	32859911
AllCCS	[M+NH4]+	264.8	32859911
AllCCS	[M+Na]+	264.7	32859911
AllCCS	[M-H]-	237.8	32859911
AllCCS	[M+Na-2H]-	242.1	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Isorhodomycinone	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(O)=C2C1O)C(=O)C1=C(O)C=CC(O)=C1C3=O	4790.9	Standard polar	33892256
beta-Isorhodomycinone	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(O)=C2C1O)C(=O)C1=C(O)C=CC(O)=C1C3=O	4649.0	Standard non polar	33892256
beta-Isorhodomycinone	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(O)=C2C1O)C(=O)C1=C(O)C=CC(O)=C1C3=O	5939.0	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 - beta-Isorhodomycinone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Isorhodomycinone GC-MS (TMS_1_9) - 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 - beta-Isorhodomycinone 10V, Positive-QTOF	splash10-0udi-0425443290-c290a1bb2a21d8f4cd61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Isorhodomycinone 20V, Positive-QTOF	splash10-006x-0951075000-2d656e25f11ce53563f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Isorhodomycinone 40V, Positive-QTOF	splash10-0nu1-2920021010-899ff7a11b230dacd521	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Isorhodomycinone 10V, Negative-QTOF	splash10-0udi-0003910160-4697d5c858c9ff1ca6fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Isorhodomycinone 20V, Negative-QTOF	splash10-0059-1915101110-352efc63442110e12813	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Isorhodomycinone 40V, Negative-QTOF	splash10-014i-1209121000-82f55885fe97df4eb671	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

13145965

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 beta-Isorhodomycinone (HMDB0249134)

MOL for HMDB0249134 (beta-Isorhodomycinone)

3D MOL for HMDB0249134 (beta-Isorhodomycinone)

3D SDF for HMDB0249134 (beta-Isorhodomycinone)

3D-SDF for HMDB0249134 (beta-Isorhodomycinone)

PDB for HMDB0249134 (beta-Isorhodomycinone)

3D PDB for HMDB0249134 (beta-Isorhodomycinone)

SMILES for HMDB0249134 (beta-Isorhodomycinone)

INCHI for HMDB0249134 (beta-Isorhodomycinone)

Structure for HMDB0249134 (beta-Isorhodomycinone)

3D Structure for HMDB0249134 (beta-Isorhodomycinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra