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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:09:54 UTC

Update Date

2021-09-14 14:59:39 UTC

HMDB ID

HMDB0060586

Secondary Accession Numbers

HMDB60586

Metabolite Identification

Common Name

N-Trifluoroacetyladriamycinol

Description

N-Trifluoroacetyladriamycinol, also known as AD 92 or AD-P2, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Valrubicin is a semisynthetic analog of the anthracycline doxorubicin, and is administered by infusion directly into the bladder. N-Trifluoroacetyladriamycinol is a very strong basic compound (based on its pKa). N-Trifluoroacetyladriamycinol is a metabolite of valrubicin. Valrubicin (N-trifluoroacetyladriamycin-14-valerate, trade name Valstar) is a chemotherapy drug used to treat bladder cancer.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 06151310092D          

 45 49  0  0  0  0            999 V2000
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M  END

HMDB0060586
     RDKit          3D
N-Trifluoroacetyladriamycinol
 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 06151310092D          

 45 49  0  0  0  0            999 V2000
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    9.5901    2.5855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    4.0145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 26 21  1  0  0  0  0
 28  7  1  0  0  0  0
 28  8  1  0  0  0  0
 28 16  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 13  1  4  0  0  0
 33 27  2  0  0  0  0
 34  9  1  0  0  0  0
 35 16  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43  2  1  0  0  0  0
 43 14  1  0  0  0  0
 44 10  1  0  0  0  0
 44 17  1  0  0  0  0
 45 15  1  0  0  0  0
 45 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060586

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)

> <INCHI_KEY>
TWMWXCYMYAQOTO-UHFFFAOYSA-N

> <FORMULA>
C29H30F3NO12

> <MOLECULAR_WEIGHT>
641.5432

> <EXACT_MASS>
641.172010044

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5994797646246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.014850083956848458

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.828472056535672

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.011768979700264

> <JCHEM_PKA_STRONGEST_BASIC>
9.214085264361008

> <JCHEM_POLAR_SURFACE_AREA>
215.79999999999995

> <JCHEM_REFRACTIVITY>
146.33610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060586
     RDKit          3D
N-Trifluoroacetyladriamycinol
 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.4603   -4.6727    3.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -3.5947    3.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -2.6570    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -2.7479    3.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648   -1.7677    2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7222   -0.7307    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.6361    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.6138    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.4959    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -2.3870    1.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.4050    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.4037    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.3851    0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.6113   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    1.6099   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.6008   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.5955   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5687    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.4793    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804    1.3287    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    2.6670   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.9778   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.5156   -3.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.9900   -3.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    4.0236   -4.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.6032   -3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.4895   -3.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.8364   -2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.7870   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.0006   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    0.5804    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.3271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.5682    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.7885    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -2.8352   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -3.9436    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -3.0884   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.3320   -2.3683 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1583   -2.1247 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -4.3104   -1.5451 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    0.2964    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    1.4455    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.6634    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.3100    3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.1898    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -5.2727    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -4.2522    4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -5.3909    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -3.5568    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118   -1.7821    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    0.0631    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -1.6369    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.8206   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    3.3511   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    3.2799   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.1657   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.5368   -4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    3.7327   -4.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    4.2114   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    2.8304   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    5.2179   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.9314   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1039   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    1.8548   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.6796    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.1941   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    1.2601   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -0.6359   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -4.4872    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -0.2761    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    1.2100    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.7848    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.0306    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -0.7386    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    0.3910    3.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 33 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
  8  3  1  0
 18 11  1  0
 45 31  1  0
 19  7  1  0
 29 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
 13 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 36 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 44 74  1  0
 44 75  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.430   1.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.153   3.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0      20.005   5.390   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      17.902   4.826   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      19.442   7.494   0.000  0.00  0.00           F+0
HETATM   33  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      11.891   1.900   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.692   3.368   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.876   4.566   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   43                                                            
CONECT    3    4    5                                                       
CONECT    4    3   11                                                       
CONECT    5    3   14                                                       
CONECT    6   13   17                                                       
CONECT    7   12   28                                                       
CONECT    8   15   28                                                       
CONECT    9   16   34                                                       
CONECT   10    1   22   44                                                  
CONECT   11    4   18   23                                                  
CONECT   12    7   19   24                                                  
CONECT   13    6   22   33                                                  
CONECT   14    5   18   43                                                  
CONECT   15    8   19   45                                                  
CONECT   16    9   28   35                                                  
CONECT   17    6   44   45                                                  
CONECT   18   11   14   25                                                  
CONECT   19   12   15   26                                                  
CONECT   20   21   23   24                                                  
CONECT   21   20   25   26                                                  
CONECT   22   10   13   36                                                  
CONECT   23   11   20   37                                                  
CONECT   24   12   20   38                                                  
CONECT   25   18   21   39                                                  
CONECT   26   19   21   40                                                  
CONECT   27   29   33   41                                                  
CONECT   28    7    8   16   42                                             
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   13   27                                                       
CONECT   34    9                                                            
CONECT   35   16                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43    2   14                                                       
CONECT   44   10   17                                                       
CONECT   45   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0060586
HETATM    1  C1  UNL     1      -4.460  -4.673   3.824  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.037  -3.595   3.014  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.971  -2.657   2.631  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.294  -2.748   3.017  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.165  -1.768   2.591  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.722  -0.731   1.802  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.390  -0.636   1.411  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.522  -1.614   1.837  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.138  -1.496   1.418  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.345  -2.387   1.805  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.651  -0.405   0.583  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.297  -0.404   0.246  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.502  -1.385   0.692  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.853   0.611  -0.529  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.716   1.610  -0.970  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.064   1.601  -0.630  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.869   2.595  -1.083  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.527   0.569   0.162  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.934   0.479   0.568  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.780   1.329   0.221  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.110   2.667  -1.821  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.396   1.978  -2.965  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.432   1.516  -3.815  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.368   2.990  -3.798  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.477   4.024  -4.187  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.522   3.603  -3.042  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.193   4.489  -3.871  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.477   0.836  -2.529  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.538   0.787  -0.992  1.00  0.00           C  
HETATM   30  O9  UNL     1       1.495   0.001  -0.494  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.536   0.580   0.160  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.793   0.327  -0.679  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.753  -0.568   0.089  1.00  0.00           C  
HETATM   34  N1  UNL     1       4.191  -1.789   0.519  1.00  0.00           N  
HETATM   35  C25 UNL     1       4.081  -2.835  -0.167  1.00  0.00           C  
HETATM   36  O10 UNL     1       3.475  -3.944   0.493  1.00  0.00           O  
HETATM   37  C26 UNL     1       4.487  -3.088  -1.554  1.00  0.00           C  
HETATM   38  F1  UNL     1       3.387  -3.332  -2.368  1.00  0.00           F  
HETATM   39  F2  UNL     1       5.284  -2.158  -2.125  1.00  0.00           F  
HETATM   40  F3  UNL     1       5.178  -4.310  -1.545  1.00  0.00           F  
HETATM   41  C27 UNL     1       5.162   0.296   1.305  1.00  0.00           C  
HETATM   42  O11 UNL     1       5.787   1.446   0.837  1.00  0.00           O  
HETATM   43  C28 UNL     1       3.914   0.663   2.015  1.00  0.00           C  
HETATM   44  C29 UNL     1       3.997   0.310   3.501  1.00  0.00           C  
HETATM   45  O12 UNL     1       2.736   0.190   1.471  1.00  0.00           O  
HETATM   46  H1  UNL     1      -5.227  -5.273   3.268  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.874  -4.252   4.748  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.627  -5.391   4.019  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.641  -3.557   3.634  1.00  0.00           H  
HETATM   50  H5  UNL     1      -8.212  -1.782   2.859  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.387   0.063   1.447  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.431  -1.637   0.628  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.790   2.821  -1.001  1.00  0.00           H  
HETATM   54  H9  UNL     1      -0.446   3.351  -1.261  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.913   3.280  -2.281  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.153   1.166  -3.212  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.786   2.537  -4.717  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.420   3.733  -4.262  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.157   4.211  -2.183  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.256   2.830  -2.738  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.648   5.218  -3.398  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.537   0.931  -2.843  1.00  0.00           H  
HETATM   63  H18 UNL     1       0.016  -0.104  -2.914  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.816   1.855  -0.729  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.390   1.680   0.160  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.555  -0.194  -1.621  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.321   1.260  -0.925  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.681  -0.636  -0.511  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.107  -4.487   1.059  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.869  -0.276   1.948  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.517   1.210   0.215  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.815   1.785   1.997  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.375   1.031   4.054  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.661  -0.739   3.649  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.051   0.391   3.856  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   49
CONECT    5    6    6   50
CONECT    6    7   51
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   52
CONECT   14   15   15   29
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   53
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   54   55
CONECT   22   23   24   28
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   59   60
CONECT   27   61
CONECT   28   29   62   63
CONECT   29   30   64
CONECT   30   31
CONECT   31   32   45   65
CONECT   32   33   66   67
CONECT   33   34   41   68
CONECT   34   35   35
CONECT   35   36   37
CONECT   36   69
CONECT   37   38   39   40
CONECT   41   42   43   70
CONECT   42   71
CONECT   43   44   45   72
CONECT   44   73   74   75
END

HMDB0060586
     RDKit          3D
N-Trifluoroacetyladriamycinol
 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.4603   -4.6727    3.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -3.5947    3.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714   -2.6570    2.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2935   -2.7479    3.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1648   -1.7677    2.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7222   -0.7307    1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.6361    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -1.6138    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -1.4959    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -2.3870    1.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.4050    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.4037    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.3851    0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    0.6113   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    1.6099   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.6008   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685    2.5955   -1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    0.5687    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338    0.4793    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7804    1.3287    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    2.6670   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.9778   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.5156   -3.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    2.9900   -3.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    4.0236   -4.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    3.6032   -3.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935    4.4895   -3.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.8364   -2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.7870   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.0006   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    0.5804    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.3271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -0.5682    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.7885    0.5191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -2.8352   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -3.9436    0.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -3.0884   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -3.3320   -2.3683 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -2.1583   -2.1247 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -4.3104   -1.5451 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    0.2964    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    1.4455    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.6634    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966    0.3100    3.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.1898    1.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -5.2727    3.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740   -4.2522    4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272   -5.3909    4.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   -3.5568    3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2118   -1.7821    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3872    0.0631    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -1.6369    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.8206   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    3.3511   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    3.2799   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.1657   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.5368   -4.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    3.7327   -4.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    4.2114   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    2.8304   -2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    5.2179   -3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.9314   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.1039   -2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8155    1.8548   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    1.6796    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.1941   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    1.2601   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807   -0.6359   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -4.4872    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694   -0.2761    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    1.2100    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    1.7848    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.0306    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   -0.7386    3.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    0.3910    3.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 33 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
  8  3  1  0
 18 11  1  0
 45 31  1  0
 19  7  1  0
 29 14  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
 13 52  1  0
 17 53  1  0
 21 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 36 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
 44 73  1  0
 44 74  1  0
 44 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AD 92	HMDB
AD-P2	HMDB

Chemical Formula

C₂₉H₃₀F₃NO₁₂

Average Molecular Weight

641.5432

Monoisotopic Molecular Weight

641.172010044

IUPAC Name

N-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid

Traditional Name

N-(6-{[3-(1,2-dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)-2,2,2-trifluoroethanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O

InChI Identifier

InChI=1S/C29H30F3NO12/c1-10-22(36)13(33-27(41)29(30,31)32)6-17(44-10)45-15-8-28(42,16(35)9-34)7-12-19(15)26(40)21-20(24(12)38)23(37)11-4-3-5-14(43-2)18(11)25(21)39/h3-5,10,13,15-17,22,34-36,38,40,42H,6-9H2,1-2H3,(H,33,41)

InChI Key

TWMWXCYMYAQOTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Polyol
Organofluoride
Organic oxide
Carbonyl group
Alcohol
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Hydrocarbon derivative
Alkyl halide
Alkyl fluoride
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060586)

Organ

Kidney (HMDB: HMDB0060586)
Liver (HMDB: HMDB0060586)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060586)

Cellular substructure

Cytoplasm (HMDB: HMDB0060586)

Source

Endogenous

Endogenous (HMDB: HMDB0060586)

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
Water Solubility	0.38 g/L	ALOGPS
logP	1.46	ALOGPS
logP	0.015	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-12	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.34 m³·mol⁻¹	ChemAxon
Polarizability	60.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	229.769	30932474
DeepCCS	[M-H]-	227.922	30932474
DeepCCS	[M-2H]-	261.161	30932474
DeepCCS	[M+Na]+	235.46	30932474
AllCCS	[M+H]+	235.1	32859911
AllCCS	[M+H-H2O]+	234.1	32859911
AllCCS	[M+NH4]+	236.0	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	236.1	32859911
AllCCS	[M+Na-2H]-	238.5	32859911
AllCCS	[M+HCOO]-	241.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Trifluoroacetyladriamycinol	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O	5017.9	Standard polar	33892256
N-Trifluoroacetyladriamycinol	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O	3846.1	Standard non polar	33892256
N-Trifluoroacetyladriamycinol	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N=C(O)C(F)(F)F)C(O)C(C)O4)C3=C1O)C(O)CO)C2=O	4665.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Trifluoroacetyladriamycinol,1TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4452.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4391.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4440.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4455.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4441.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4345.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4347.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4368.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4303.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4338.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4364.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4267.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4259.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4379.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4391.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4301.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4304.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4281.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4323.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4290.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4244.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4291.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4299.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4372.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4401.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4316.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4279.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4286.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4251.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4201.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4199.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4257.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4203.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4262.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4318.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4224.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4224.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4229.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4281.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4227.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4197.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4172.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #22	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4228.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #23	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4171.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #24	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4231.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #25	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4243.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #26	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4195.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #27	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4195.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #28	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4307.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #29	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4146.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4229.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #30	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4207.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #31	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4211.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #32	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4247.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #33	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4254.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #34	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O)=C1C2=O	4206.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #35	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(CO[Si](C)(C)C)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4194.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4288.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4325.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(CO)O[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4234.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO[Si](C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4231.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4234.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,3TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C)C(C)O3)C(O[Si](C)(C)C)=C1C2=O	4287.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4625.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4562.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4645.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4651.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4618.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4534.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,1TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4531.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4711.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4689.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4702.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4730.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4652.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4656.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4782.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4751.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4655.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O)=C1C2=O	4668.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4626.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4670.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4636.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4607.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4633.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4647.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C(O)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4745.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O[Si](C)(C)C(C)(C)C)C(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4752.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4665.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(CO)O[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4641.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycinol,2TBDMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O[Si](C)(C)C(C)(C)C)(C(O)CO[Si](C)(C)C(C)(C)C)CC3OC3CC(N=C(O)C(F)(F)F)C(O)C(C)O3)C(O)=C1C2=O	4644.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7312094000-1d3393fe8736a36fb630	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycinol GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	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 - N-Trifluoroacetyladriamycinol 10V, Negative-QTOF	splash10-0006-1102119000-eed7438104400f546008	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Negative-QTOF	splash10-014j-6129644000-4d97b2e9e66b0b00c1f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Negative-QTOF	splash10-02t9-2305900000-83d203e824c4b0fd9de7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Negative-QTOF	splash10-0006-0001029000-e2a978135b57c3eb0e3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Negative-QTOF	splash10-02ud-1109010000-ea5a5ca53aeeb2c3a637	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Negative-QTOF	splash10-0019-1009112000-764078a5e4face98668a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Positive-QTOF	splash10-00r7-1006249000-d94f7c5e86e7cddf709a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Positive-QTOF	splash10-00kb-0249402000-e1026e5418bc81ed41e1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Positive-QTOF	splash10-05tb-7519220000-e4a7bae64d4bff5b80ee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 10V, Positive-QTOF	splash10-0032-0039002000-d1d4ad600d2735ff2ffb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 20V, Positive-QTOF	splash10-0059-0198003000-af4fc71b07978656de52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycinol 40V, Positive-QTOF	splash10-01u1-0962121000-b786e06c98399f4c1b83	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99923

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

Not Available

Showing metabocard for N-Trifluoroacetyladriamycinol (HMDB0060586)

MOL for HMDB0060586 (N-Trifluoroacetyladriamycinol)

3D MOL for HMDB0060586 (N-Trifluoroacetyladriamycinol)

3D SDF for HMDB0060586 (N-Trifluoroacetyladriamycinol)

3D-SDF for HMDB0060586 (N-Trifluoroacetyladriamycinol)

PDB for HMDB0060586 (N-Trifluoroacetyladriamycinol)

3D PDB for HMDB0060586 (N-Trifluoroacetyladriamycinol)

SMILES for HMDB0060586 (N-Trifluoroacetyladriamycinol)

INCHI for HMDB0060586 (N-Trifluoroacetyladriamycinol)

Structure for HMDB0060586 (N-Trifluoroacetyladriamycinol)

3D Structure for HMDB0060586 (N-Trifluoroacetyladriamycinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra