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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:03 UTC

Update Date

2022-11-23 21:46:38 UTC

HMDB ID

HMDB0248365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Amrubicinol

Description

Amrubicinol belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on Amrubicinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Amrubicinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Amrubicinol 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


  Mrv1652309112103402D          

 35 39  0  0  0  0            999 V2000
    5.4676   -1.4072    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
    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
    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -0.9185    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
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END

HMDB0248366
     RDKit          3D
Amrubicinol
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.8267    4.1995   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.3203   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    5.3859   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    3.0401    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    3.3486    1.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.7479   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.4018   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    1.2135   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2060   -0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.0613    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.0984    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.8889    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.8600    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3825   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.6627   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.3555    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.7440   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.4110   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -1.5035    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -1.3527   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.8836   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -3.1536   -1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.9266   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.0413   -1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.9604    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.4159    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -3.3664    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.6223    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -3.9108    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -4.1034    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.0548    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.7874    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5826    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -0.2597    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.7167   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    4.5399   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    4.8839   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.1577   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.6233    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    5.2663   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    4.3236    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    3.3967    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4908   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.8826   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    3.1624   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.7925    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.8988   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.0891   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529    0.4913    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.1206   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.4703    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620   -1.8986    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -3.6098    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -3.9190   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -3.9330   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.6224    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7284    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.3245    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -4.6897    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -5.0872    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -3.2045    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.9357    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25  4  1  0
 33 28  1  0
 14  7  1  0
 24 17  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
M  END


  Mrv1652309112103402D          

 35 39  0  0  0  0            999 V2000
    5.4676   -1.4072    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
    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
    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104   -0.9185    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
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1(N)CC(OC2CC(O)C(O)CO2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3

> <INCHI_KEY>
HSDGDISMODBEAN-UHFFFAOYSA-N

> <FORMULA>
C25H27NO9

> <MOLECULAR_WEIGHT>
485.489

> <EXACT_MASS>
485.168581453

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.975347127452224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-amino-7-[(4,5-dihydroxyoxan-2-yl)oxy]-6,11-dihydroxy-9-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.8193398394901553

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.194851571392313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.13649716003045

> <JCHEM_PKA_STRONGEST_BASIC>
8.944246602029821

> <JCHEM_POLAR_SURFACE_AREA>
179.77

> <JCHEM_REFRACTIVITY>
122.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-amino-7-[(4,5-dihydroxyoxan-2-yl)oxy]-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248366
     RDKit          3D
Amrubicinol
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.8267    4.1995   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.3203   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    5.3859   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    3.0401    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    3.3486    1.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.7479   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.4018   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    1.2135   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2060   -0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.0613    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.0984    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.8889    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.8600    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3825   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.6627   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.3555    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.7440   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.4110   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -1.5035    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -1.3527   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.8836   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -3.1536   -1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.9266   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.0413   -1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.9604    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.4159    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -3.3664    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.6223    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -3.9108    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -4.1034    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.0548    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.7874    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5826    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -0.2597    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.7167   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    4.5399   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    4.8839   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.1577   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.6233    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    5.2663   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    4.3236    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    3.3967    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4908   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.8826   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    3.1624   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.7925    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.8988   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.0891   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529    0.4913    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.1206   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.4703    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620   -1.8986    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -3.6098    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -3.9190   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -3.9330   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.6224    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7284    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.3245    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -4.6897    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -5.0872    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -3.2045    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.9357    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25  4  1  0
 33 28  1  0
 14  7  1  0
 24 17  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
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      10.206  -2.627   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       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      12.186   0.267   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      12.713  -1.715   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   12   34                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11    3                                                       
CONECT   13   10                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21    8   23                                                  
CONECT   23   22                                                            
CONECT   24    7                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34    3                                                            
CONECT   35    2                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0248366
HETATM    1  C1  UNL     1      -1.827   4.200  -1.332  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.140   4.320  -0.008  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.239   5.386  -0.080  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.424   3.040   0.408  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.151   3.349   1.728  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.731   2.748  -0.527  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.272   1.402  -0.244  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.633   1.213  -0.172  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.570   2.206  -0.363  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.123  -0.061   0.112  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.231  -1.098   0.313  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.855  -0.889   0.235  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.061  -1.860   0.422  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.370   0.382  -0.048  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.054   0.663  -0.153  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.918  -0.355   0.161  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.763  -0.744  -0.877  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.207  -0.411  -0.585  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.957  -1.504   0.104  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.311  -1.353  -0.199  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.548  -2.884  -0.342  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.986  -3.154  -1.623  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.033  -2.927  -0.324  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.593  -2.041  -1.301  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.416   1.960   0.553  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.772  -2.416   0.606  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.980  -3.366   0.791  1.00  0.00           O  
HETATM   28  C19 UNL     1       4.221  -2.622   0.684  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.660  -3.911   0.970  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.025  -4.103   1.042  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.898  -3.055   0.839  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.457  -1.787   0.558  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.090  -1.583   0.483  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.565  -0.260   0.188  1.00  0.00           C  
HETATM   35  O9  UNL     1       5.374   0.717  -0.001  1.00  0.00           O  
HETATM   36  H1  UNL     1      -2.875   4.540  -1.219  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.376   4.884  -2.088  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.891   3.158  -1.714  1.00  0.00           H  
HETATM   39  H4  UNL     1      -1.886   4.623   0.754  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.278   5.266  -0.899  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.521   4.324   1.651  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.672   3.397   2.374  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.512   3.491  -0.276  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.477   2.883  -1.582  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.441   3.162  -0.575  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.114  -2.793   0.621  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.263   0.899  -1.244  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.497  -0.089  -1.761  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.253   0.491   0.079  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.732  -0.121  -1.518  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.869  -1.470   1.197  1.00  0.00           H  
HETATM   52  H17 UNL     1      -6.862  -1.899   0.423  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.960  -3.610   0.373  1.00  0.00           H  
HETATM   54  H19 UNL     1      -5.615  -3.919  -1.598  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.663  -3.933  -0.577  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.687  -2.622   0.701  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.558   1.728   1.628  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.418   2.325   0.211  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.944  -4.690   1.119  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.427  -5.087   1.262  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.976  -3.204   0.896  1.00  0.00           H  
HETATM   62  H27 UNL     1       7.113  -0.936   0.392  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40
CONECT    4    5    6   25
CONECT    5   41   42
CONECT    6    7   43   44
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   45
CONECT   10   11   11   34
CONECT   11   12   26
CONECT   12   13   14   14
CONECT   13   46
CONECT   14   15
CONECT   15   16   25   47
CONECT   16   17
CONECT   17   18   24   48
CONECT   18   19   49   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55   56
CONECT   25   57   58
CONECT   26   27   27   28
CONECT   28   29   29   33
CONECT   29   30   59
CONECT   30   31   31   60
CONECT   31   32   61
CONECT   32   33   33   62
CONECT   33   34
CONECT   34   35   35
END

HMDB0248366
     RDKit          3D
Amrubicinol
 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.8267    4.1995   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    4.3203   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    5.3859   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    3.0401    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    3.3486    1.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313    2.7479   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.4018   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    1.2135   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    2.2060   -0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.0613    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.0984    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -0.8889    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.8600    0.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3825   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.6627   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.3555    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.7440   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.4110   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568   -1.5035    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   -1.3527   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -2.8836   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -3.1536   -1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -2.9266   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.0413   -1.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.9604    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.4159    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -3.3664    0.7909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -2.6223    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -3.9108    0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -4.1034    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.0548    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.7874    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.5826    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -0.2597    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3741    0.7167   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745    4.5399   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    4.8839   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.1577   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.6233    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    5.2663   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    4.3236    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720    3.3967    2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    3.4908   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.8826   -1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    3.1624   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.7925    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.8988   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -0.0891   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529    0.4913    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7324   -0.1206   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685   -1.4703    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8620   -1.8986    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -3.6098    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6150   -3.9190   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -3.9330   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -2.6224    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.7284    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    2.3245    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -4.6897    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -5.0872    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -3.2045    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.9357    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25  4  1  0
 33 28  1  0
 14  7  1  0
 24 17  1  0
 34 10  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  9 45  1  0
 13 46  1  0
 15 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₉

Average Molecular Weight

485.489

Monoisotopic Molecular Weight

485.168581453

IUPAC Name

9-amino-7-[(4,5-dihydroxyoxan-2-yl)oxy]-6,11-dihydroxy-9-(1-hydroxyethyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

9-amino-7-[(4,5-dihydroxyoxan-2-yl)oxy]-6,11-dihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC(O)C1(N)CC(OC2CC(O)C(O)CO2)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=CC=CC=C1C3=O

InChI Identifier

InChI=1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3

InChI Key

HSDGDISMODBEAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
Aralkylamine
Oxane
Vinylogous acid
Ketone
1,2-aminoalcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aldehyde
Primary 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	0.85	ALOGPS
logP	0.82	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.93 m³·mol⁻¹	ChemAxon
Polarizability	49.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.559	30932474
DeepCCS	[M-H]-	207.164	30932474
DeepCCS	[M-2H]-	240.048	30932474
DeepCCS	[M+Na]+	215.953	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amrubicinol (mixture),1TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4269.8	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4100.6	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6068.8	Standard polar	33892256
Amrubicinol (mixture),1TMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4295.6	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4106.6	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	6070.7	Standard polar	33892256
Amrubicinol (mixture),1TMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4307.3	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4130.3	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	6130.6	Standard polar	33892256
Amrubicinol (mixture),1TMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4344.5	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4066.4	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	6152.7	Standard polar	33892256
Amrubicinol (mixture),1TMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4339.0	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4048.7	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6167.8	Standard polar	33892256
Amrubicinol (mixture),1TMS,isomer #6	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4391.0	Semi standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #6	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4156.4	Standard non polar	33892256
Amrubicinol (mixture),1TMS,isomer #6	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6115.5	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4221.8	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4129.8	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5743.3	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4235.0	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4176.4	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5824.9	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4242.3	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4176.5	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5811.9	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4248.1	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4294.6	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5737.1	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4288.4	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4095.3	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5842.4	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4304.7	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4192.8	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5738.0	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #15	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4295.2	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #15	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4178.5	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #15	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5761.4	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4334.2	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4300.0	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5993.1	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4223.0	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4142.3	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5727.1	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4105.3	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4177.8	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5646.2	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4158.2	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4207.5	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5707.0	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4183.3	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4232.7	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5669.5	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4189.0	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4140.0	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5763.0	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4193.3	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4141.5	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5750.0	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4193.8	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4159.5	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5755.2	Standard polar	33892256
Amrubicinol (mixture),2TMS,isomer #9	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4201.9	Semi standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #9	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4269.2	Standard non polar	33892256
Amrubicinol (mixture),2TMS,isomer #9	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5685.3	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4134.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4153.3	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5457.7	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4038.4	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4345.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5313.3	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4221.9	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4354.0	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5544.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4083.9	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4160.9	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5476.3	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4096.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4174.1	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5469.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4096.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4285.9	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #14	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5361.4	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4100.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4177.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5456.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4101.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4280.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5339.9	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4116.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4306.7	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5304.9	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4150.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4383.2	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5548.2	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4163.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4205.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5534.5	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3994.9	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4196.9	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5378.6	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #20	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4172.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #20	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4317.8	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #20	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5411.2	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #21	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4178.5	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #21	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4317.2	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #21	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5389.0	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #22	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4201.4	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #22	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4412.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #22	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5597.0	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #23	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4212.4	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #23	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4198.7	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #23	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5407.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4246.8	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4297.2	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5599.2	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4251.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4307.2	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5625.3	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4080.6	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4237.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #3	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5437.4	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #4	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4109.6	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #4	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4249.2	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #4	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5326.4	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #5	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3995.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #5	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4196.0	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #5	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5363.6	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #6	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4084.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #6	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4237.1	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #6	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5422.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #7	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4115.3	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #7	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4252.4	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #7	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5315.1	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3993.6	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4221.1	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5354.4	Standard polar	33892256
Amrubicinol (mixture),3TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3963.9	Semi standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4316.0	Standard non polar	33892256
Amrubicinol (mixture),3TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5264.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3902.3	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4195.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5153.0	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	3995.4	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4348.0	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #10	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5016.9	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4165.3	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4331.9	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5218.1	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #12	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3884.5	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #12	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4333.8	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #12	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4919.9	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #13	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4044.8	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #13	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4405.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #13	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5170.1	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #14	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4114.2	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #14	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4438.1	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #14	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5215.7	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #15	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3981.2	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #15	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4172.2	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #15	CC(O)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5230.7	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4019.7	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4279.1	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #16	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5065.6	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4021.7	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4299.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #17	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5019.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4073.7	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4380.1	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #18	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5252.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #19	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4027.6	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #19	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4295.6	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #19	CC(O)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5000.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	3996.2	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4236.9	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #2	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5204.0	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #20	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4071.9	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #20	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4363.1	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #20	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	5229.8	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #21	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4075.1	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #21	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4407.4	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #21	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5185.8	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #22	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4106.7	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #22	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4314.5	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #22	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5109.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #23	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4140.6	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #23	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4414.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #23	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5298.3	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4140.5	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4398.2	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #24	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5275.1	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4161.4	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4288.1	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #25	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5293.7	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4055.2	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4250.6	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5022.5	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3895.2	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4210.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #4	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5132.3	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3914.4	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4320.5	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4978.4	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #6	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	3996.0	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #6	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4352.3	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #6	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	5024.4	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4165.3	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4344.2	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5229.2	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3889.9	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4212.7	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #8	CC(O[Si](C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	5120.0	Standard polar	33892256
Amrubicinol (mixture),4TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3911.3	Semi standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4313.0	Standard non polar	33892256
Amrubicinol (mixture),4TMS,isomer #9	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4972.6	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3841.5	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4212.3	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #1	CC(O[Si](C)(C)C)C1(N)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4938.6	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #10	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4100.5	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #10	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4415.8	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #10	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4917.9	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4020.8	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4415.1	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #11	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4814.9	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3954.4	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4293.6	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #12	CC(O)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4734.1	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #13	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4024.7	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #13	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4369.9	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #13	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4952.6	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #14	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4041.6	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #14	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4399.0	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #14	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4902.0	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #15	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4042.4	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #15	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4389.3	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #15	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4880.4	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4084.3	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4396.8	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #16	CC(O)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4997.3	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #2	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	3897.4	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #2	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4313.3	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #2	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4705.6	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	3968.9	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4341.5	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #3	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4749.6	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #4	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4120.3	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #4	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4328.2	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #4	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4928.4	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3865.2	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4327.1	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #5	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4646.2	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #6	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4036.3	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #6	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4398.5	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #6	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4879.8	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4101.6	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4424.7	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #7	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O[Si](C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C)CO2)C1	4926.2	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #8	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	3863.0	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #8	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4325.0	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #8	CC(O[Si](C)(C)C)C1(N[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CO2)C1	4643.8	Standard polar	33892256
Amrubicinol (mixture),5TMS,isomer #9	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4033.4	Semi standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #9	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4390.8	Standard non polar	33892256
Amrubicinol (mixture),5TMS,isomer #9	CC(O[Si](C)(C)C)C1(N([Si](C)(C)C)[Si](C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C)=C2C(OC2CC(O[Si](C)(C)C)C(O)CO2)C1	4872.4	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4497.0	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4331.7	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6069.2	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4513.7	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4335.2	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #2	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	6073.2	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4537.5	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4364.5	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #3	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	6126.6	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4532.4	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4291.2	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #4	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	6153.1	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4519.0	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4273.4	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #5	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6159.0	Standard polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #6	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4615.7	Semi standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #6	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4371.2	Standard non polar	33892256
Amrubicinol (mixture),1TBDMS,isomer #6	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	6044.9	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4652.5	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4546.7	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5745.6	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4662.3	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4600.1	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #10	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5815.1	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4671.4	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4599.4	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #11	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5809.0	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #12	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4708.1	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #12	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4708.1	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #12	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5676.8	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4669.6	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4504.1	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5842.1	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4712.8	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4587.6	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5681.9	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #15	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4708.0	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #15	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4575.9	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #15	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5699.6	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #16	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4767.4	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #16	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4680.2	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #16	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5827.8	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4657.8	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4553.0	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5736.6	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4574.1	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4603.5	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5657.3	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4632.4	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4642.2	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5707.4	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4636.6	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4638.3	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5621.3	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4612.9	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4556.3	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #6	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5764.4	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4620.0	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4555.5	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #7	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5758.7	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4666.6	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4599.5	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #8	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5739.8	Standard polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #9	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4657.1	Semi standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #9	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4675.1	Standard non polar	33892256
Amrubicinol (mixture),2TBDMS,isomer #9	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5632.7	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4724.4	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4702.1	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5508.0	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4722.5	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4924.3	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #10	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5335.3	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4903.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4887.1	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #11	CC(O[Si](C)(C)C(C)(C)C)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5474.0	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4656.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4717.8	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #12	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5534.9	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4709.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4757.5	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #13	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5502.6	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4717.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4838.2	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #14	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5377.8	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4707.3	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4763.6	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #15	CC(O)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5500.5	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #16	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4717.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #16	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4833.3	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #16	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5365.1	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #17	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4750.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #17	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4880.7	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #17	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5319.5	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #18	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4861.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #18	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4920.4	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #18	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5475.8	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4727.7	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4772.9	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #19	CC(O)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5575.5	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4647.5	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4763.2	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5433.8	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #20	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4786.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #20	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4878.9	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #20	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5417.7	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #21	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4789.5	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #21	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4878.9	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #21	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5403.9	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #22	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4911.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #22	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4956.0	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #22	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5514.4	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #23	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4759.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #23	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4736.6	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #23	CC(O)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5423.3	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #24	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4914.6	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #24	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4819.5	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #24	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5524.8	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #25	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4918.2	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #25	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4830.7	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #25	CC(O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5541.7	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4730.8	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4810.6	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #3	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5474.5	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4740.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	4810.9	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #4	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O[Si](C)(C)C(C)(C)C)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O)C(O)CO2)C1	5346.2	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4643.3	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4765.1	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5429.4	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4727.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4811.4	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5470.0	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4734.5	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	4810.5	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #7	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O[Si](C)(C)C(C)(C)C)=C2C(OC2CC(O)C(O)CO2)C1	5345.0	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4685.1	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	4817.2	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #8	CC(O[Si](C)(C)C(C)(C)C)C1(N)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CO2)C1	5398.1	Standard polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4652.0	Semi standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	4888.5	Standard non polar	33892256
Amrubicinol (mixture),3TBDMS,isomer #9	CC(O[Si](C)(C)C(C)(C)C)C1(N[Si](C)(C)C(C)(C)C)CC2=C(O)C3=C(C(=O)C4=CC=CC=C4C3=O)C(O)=C2C(OC2CC(O[Si](C)(C)C(C)(C)C)C(O)CO2)C1	5296.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amrubicinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06dm-7105900000-195cf461e25cfddc298f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amrubicinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amrubicinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Amrubicinol 10V, Positive-QTOF	splash10-0uyi-0009400000-99e54b681f2434b85447	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amrubicinol 20V, Positive-QTOF	splash10-000i-1009200000-855c77a63023761e66aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amrubicinol 40V, Positive-QTOF	splash10-0f6t-3209400000-1eacbcf6215f64b3314e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amrubicinol 10V, Negative-QTOF	splash10-001i-0001900000-652b232e54821fbb639a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amrubicinol 20V, Negative-QTOF	splash10-0uxr-0009200000-fe72311e1536bed22fa0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amrubicinol 40V, Negative-QTOF	splash10-0v4l-2009000000-03cb8cd89168622587b7	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

22568595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73086909

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 Amrubicinol (HMDB0248365)

MOL for HMDB0248365 (Amrubicinol)

3D MOL for HMDB0248365 (Amrubicinol)

3D SDF for HMDB0248365 (Amrubicinol)

3D-SDF for HMDB0248365 (Amrubicinol)

PDB for HMDB0248365 (Amrubicinol)

3D PDB for HMDB0248365 (Amrubicinol)

SMILES for HMDB0248365 (Amrubicinol)

INCHI for HMDB0248365 (Amrubicinol)

Structure for HMDB0248365 (Amrubicinol)

3D Structure for HMDB0248365 (Amrubicinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra