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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:51:59 UTC

Update Date

2021-09-14 15:39:06 UTC

HMDB ID

HMDB0061164

Secondary Accession Numbers

HMDB61164

Metabolite Identification

Common Name

N-Trifluoroacetyladriamycin

Description

N-Trifluoroacetyladriamycin, also known as AD 41, 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-Trifluoroacetyladriamycin is an extremely weak basic (essentially neutral) compound (based on its pKa). N-Trifluoroacetyladriamycin 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

2629-55-2.mol
  Mrv0541 07221312512D          

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M  END

HMDB0061164
     RDKit          3D
N-Trifluoroacetyladriamycin
 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

2629-55-2.mol
  Mrv0541 07221312512D          

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   -4.3106    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -1.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8797   -0.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    0.3447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.8618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756    0.3647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 46  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  6  0  0  0
  9 10  1  0  0  0  0
 17 11  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 27  1  0  0  0  0
 19 25  2  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  6  0  0  0
 30 35  1  6  0  0  0
 30 33  1  0  0  0  0
 31 36  2  0  0  0  0
 31 37  1  0  0  0  0
 32 36  1  0  0  0  0
 33 38  1  6  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061164

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28F3NO12/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)/t10-,13-,15-,17-,22+,28-/m0/s1

> <INCHI_KEY>
RQIOYWADAKTIJC-XUKKXQNXSA-N

> <FORMULA>
C29H28F3NO12

> <MOLECULAR_WEIGHT>
639.5273

> <EXACT_MASS>
639.15635998

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.174795942954205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]acetamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.455348534333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.362542264200927

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3934791338423524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329869747354798

> <JCHEM_POLAR_SURFACE_AREA>
209.14999999999998

> <JCHEM_REFRACTIVITY>
145.0477

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}oxan-4-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061164
     RDKit          3D
N-Trifluoroacetyladriamycin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.2832   -5.7579    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -4.4152    0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -3.4458    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -3.7336    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -2.7174    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.4094    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.0958    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -2.1304    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.8453    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.7825    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.4755    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -0.2299    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.1499    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.1501    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    2.1456    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    1.8304    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    2.8509    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.5216    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.2732    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.2397    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.5788    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    3.7611    0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1679    3.3909   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    5.1369    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    5.7698   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    5.8571    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    5.0454    3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    2.7313    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.3806    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057    1.2788   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    0.3532   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2904   -0.6815   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.7770   -2.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7102   -1.9399   -3.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.9213   -4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -0.8129   -4.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.1305   -5.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -2.8203   -6.5520 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -3.6621   -5.3974 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -4.0899   -4.7967 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.9044   -1.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4248   -2.0857   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.3295   -0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864    0.0639    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.1218   -0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -6.1344    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -5.8251   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -6.4422   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4421   -4.7742    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920   -2.9200    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.5923    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -2.0995    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    3.7945    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    4.2472    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    3.8198    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    3.8126   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    6.1608    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    6.7428    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    5.0673    3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.9438    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    2.6749    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.6480    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.0726    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.6774   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.5255   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    0.1778   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -2.8590   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -1.0061   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -2.0416    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.9751   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    1.0346    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.6356    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.2899    1.3694 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  6
 22 24  1  0
 24 25  2  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  1  0
 35 36  2  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
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 31 63  1  1
 32 64  1  0
 32 65  1  0
 33 66  1  6
 34 67  1  0
 41 68  1  6
 42 69  1  0
 43 70  1  6
 44 71  1  0
 44 72  1  0
 44 73  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2629-55-2.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.313   3.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.313   1.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.697   3.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.026   3.853   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.026   0.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.697   0.778   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.999   3.105   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.682   5.379   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.328   3.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.328   1.579   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.026  -0.786   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.999   1.549   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.697  -0.786   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.375   3.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.697   2.267   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.934   4.511   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.328  -1.534   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.375   0.778   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.700   3.142   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.375   5.402   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.021   3.067   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.697   0.741   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.697  -0.786   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.328  -3.082   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.700   1.549   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.375  -0.823   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.046   3.883   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.368   2.334   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.021  -1.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.890   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.046   0.778   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.371   3.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.021  -3.082   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.375  -0.786   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.630  -5.402   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.371   1.549   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.046  -0.823   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.375  -3.816   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.715  -1.571   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.730  -1.586   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.046  -0.823   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.715  -3.105   0.000  0.00  0.00           O+0
HETATM   43  F   UNK     0       7.283   0.643   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0       9.371  -1.609   0.000  0.00  0.00           F+0
HETATM   45  F   UNK     0       8.915   0.681   0.000  0.00  0.00           F+0
HETATM   46  H   UNK     0       1.313  -0.359   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11   46                                             
CONECT    6    2   12   13                                                  
CONECT    7    3   14   12                                                  
CONECT    8    3                                                            
CONECT    9    4   15   16   10                                             
CONECT   10    5    9                                                       
CONECT   11    5   17                                                       
CONECT   12    6    7   18                                                  
CONECT   13    6                                                            
CONECT   14    7   19   20                                                  
CONECT   15    9   21   22                                                  
CONECT   16    9                                                            
CONECT   17   11   23   24                                                  
CONECT   18   12   25   26                                                  
CONECT   19   14   27   25                                                  
CONECT   20   14                                                            
CONECT   21   15   28                                                       
CONECT   22   15                                                            
CONECT   23   17   29                                                       
CONECT   24   17   30                                                       
CONECT   25   18   19   31                                                  
CONECT   26   18                                                            
CONECT   27   19   32                                                       
CONECT   28   21                                                            
CONECT   29   23   33   34                                                  
CONECT   30   24   35   33                                                  
CONECT   31   25   36   37                                                  
CONECT   32   27   36                                                       
CONECT   33   29   30   38                                                  
CONECT   34   29   39                                                       
CONECT   35   30                                                            
CONECT   36   31   32                                                       
CONECT   37   31   40                                                       
CONECT   38   33                                                            
CONECT   39   34   41   42                                                  
CONECT   40   37                                                            
CONECT   41   39   43   44   45                                             
CONECT   42   39                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   41                                                            
CONECT   46    5                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0061164
HETATM    1  C1  UNL     1      -4.283  -5.758   0.256  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.845  -4.415   0.402  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.817  -3.446   0.595  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.158  -3.734   0.649  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.041  -2.717   0.843  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.624  -1.409   0.986  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.297  -1.096   0.936  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.381  -2.130   0.737  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.943  -1.845   0.666  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.149  -2.782   0.490  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.457  -0.476   0.804  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.105  -0.230   0.726  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.118  -1.150   0.538  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.700   1.150   0.860  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.590   2.146   1.051  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.955   1.830   1.123  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.848   2.851   1.320  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.380   0.522   0.999  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.840   0.273   1.076  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.627   1.240   1.260  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.237   3.579   1.187  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.189   3.761   0.732  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.168   3.391  -0.645  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.693   5.137   0.808  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.937   5.770  -0.207  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.941   5.857   2.094  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.652   5.045   3.179  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.077   2.731   1.402  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.748   1.381   0.779  1.00  0.00           C  
HETATM   30  O9  UNL     1       1.306   1.279  -0.482  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.346   0.353  -0.464  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.290  -0.682  -1.531  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.636  -0.777  -2.210  1.00  0.00           C  
HETATM   34  N1  UNL     1       3.710  -1.940  -3.074  1.00  0.00           N  
HETATM   35  C25 UNL     1       4.070  -1.921  -4.434  1.00  0.00           C  
HETATM   36  O10 UNL     1       4.361  -0.813  -4.967  1.00  0.00           O  
HETATM   37  C26 UNL     1       4.126  -3.130  -5.281  1.00  0.00           C  
HETATM   38  F1  UNL     1       4.536  -2.820  -6.552  1.00  0.00           F  
HETATM   39  F2  UNL     1       2.846  -3.662  -5.397  1.00  0.00           F  
HETATM   40  F3  UNL     1       5.002  -4.090  -4.797  1.00  0.00           F  
HETATM   41  C27 UNL     1       4.694  -0.904  -1.104  1.00  0.00           C  
HETATM   42  O11 UNL     1       4.425  -2.086  -0.427  1.00  0.00           O  
HETATM   43  C28 UNL     1       4.640   0.330  -0.273  1.00  0.00           C  
HETATM   44  C29 UNL     1       4.786   0.064   1.198  1.00  0.00           C  
HETATM   45  O12 UNL     1       3.536   1.122  -0.558  1.00  0.00           O  
HETATM   46  H1  UNL     1      -4.730  -6.134   1.191  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.021  -5.825  -0.572  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.451  -6.442  -0.016  1.00  0.00           H  
HETATM   49  H4  UNL     1      -6.442  -4.774   0.534  1.00  0.00           H  
HETATM   50  H5  UNL     1      -8.092  -2.920   0.887  1.00  0.00           H  
HETATM   51  H6  UNL     1      -7.318  -0.592   1.141  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.199  -2.099   0.436  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.563   3.794   1.421  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.848   4.247   0.539  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.324   3.820   2.264  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.930   3.813  -1.122  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.008   6.161   2.143  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.256   6.743   2.135  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.350   5.067   3.857  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.146   2.944   1.229  1.00  0.00           H  
HETATM   61  H16 UNL     1       0.862   2.675   2.464  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.241   0.648   1.483  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.410  -0.073   0.572  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.136  -1.677  -1.031  1.00  0.00           H  
HETATM   65  H20 UNL     1       1.469  -0.525  -2.262  1.00  0.00           H  
HETATM   66  H21 UNL     1       3.812   0.178  -2.750  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.475  -2.859  -2.644  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.709  -1.006  -1.564  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.698  -2.042   0.204  1.00  0.00           H  
HETATM   70  H25 UNL     1       5.528   0.975  -0.549  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.730   1.035   1.737  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.063  -0.636   1.611  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.842  -0.290   1.369  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   25   26
CONECT   26   27   57   58
CONECT   27   59
CONECT   28   29   60   61
CONECT   29   30   62
CONECT   30   31
CONECT   31   32   45   63
CONECT   32   33   64   65
CONECT   33   34   41   66
CONECT   34   35   67
CONECT   35   36   36   37
CONECT   37   38   39   40
CONECT   41   42   43   68
CONECT   42   69
CONECT   43   44   45   70
CONECT   44   71   72   73
END

HMDB0061164
     RDKit          3D
N-Trifluoroacetyladriamycin
 73 77  0  0  0  0  0  0  0  0999 V2000
   -4.2832   -5.7579    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -4.4152    0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -3.4458    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1581   -3.7336    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0406   -2.7174    0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.4094    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -1.0958    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812   -2.1304    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.8453    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -2.7825    0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -0.4755    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -0.2299    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.1499    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.1501    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    2.1456    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    1.8304    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    2.8509    1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.5216    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.2732    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    1.2397    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    3.5788    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    3.7611    0.7319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1679    3.3909   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    5.1369    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    5.7698   -0.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    5.8571    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    5.0454    3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775    2.7313    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    1.3806    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3057    1.2788   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    0.3532   -0.4642 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2904   -0.6815   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -0.7770   -2.2099 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7102   -1.9399   -3.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.9213   -4.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -0.8129   -4.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.1305   -5.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -2.8203   -6.5520 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -3.6621   -5.3974 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -4.0899   -4.7967 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.9044   -1.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4248   -2.0857   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    0.3295   -0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864    0.0639    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.1218   -0.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -6.1344    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -5.8251   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -6.4422   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4421   -4.7742    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920   -2.9200    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181   -0.5923    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -2.0995    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632    3.7945    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475    4.2472    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    3.8198    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    3.8126   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    6.1608    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    6.7428    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    5.0673    3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.9438    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    2.6749    2.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.6480    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.0726    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.6774   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.5255   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    0.1778   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -2.8590   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -1.0061   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -2.0416    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.9751   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    1.0346    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -0.6356    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420   -0.2899    1.3694 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  6
 22 24  1  0
 24 25  2  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  1  0
 35 36  2  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
 26 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  1
 31 63  1  1
 32 64  1  0
 32 65  1  0
 33 66  1  6
 34 67  1  0
 41 68  1  6
 42 69  1  0
 43 70  1  6
 44 71  1  0
 44 72  1  0
 44 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AD 41	HMDB

Chemical Formula

C₂₉H₂₈F₃NO₁₂

Average Molecular Weight

639.5273

Monoisotopic Molecular Weight

639.15635998

IUPAC Name

2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl]acetamide

Traditional Name

2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-{[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}oxan-4-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1

InChI Identifier

InChI=1S/C29H28F3NO12/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)/t10-,13-,15-,17-,22+,28-/m0/s1

InChI Key

RQIOYWADAKTIJC-XUKKXQNXSA-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
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Alpha-hydroxy ketone
Vinylogous acid
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organofluoride
Organohalogen compound
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: HMDB0061164)

Organ

Liver (HMDB: HMDB0061164)
Kidney (HMDB: HMDB0061164)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061164)

Cellular substructure

Cytoplasm (HMDB: HMDB0061164)
Membrane (HMDB: HMDB0061164)

Source

Endogenous

Endogenous (HMDB: HMDB0061164)

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	0.39 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.46	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.39	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.15 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.05 m³·mol⁻¹	ChemAxon
Polarizability	59.17 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-2H]-	261.009	30932474
DeepCCS	[M+Na]+	235.433	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.9	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	235.6	32859911
AllCCS	[M+Na-2H]-	238.0	32859911
AllCCS	[M+HCOO]-	240.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.1 minutes	32390414
Predicted by Siyang on May 30, 2022	13.0071 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3019.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	170.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	515.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	670.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	185.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1011.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	463.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1589.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	367.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	202.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	56.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Trifluoroacetyladriamycin	[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	5228.2	Standard polar	33892256
N-Trifluoroacetyladriamycin	[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	3885.8	Standard non polar	33892256
N-Trifluoroacetyladriamycin	[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	4530.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Trifluoroacetyladriamycin,1TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4081.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4096.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4084.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4027.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4058.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4109.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4120.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4088.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4086.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4121.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4043.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4068.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4077.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4114.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4027.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4072.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4064.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4074.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4080.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4094.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4121.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4029.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4048.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4088.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4107.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4086.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4047.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4074.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4079.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4023.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4061.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4064.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4059.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4080.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4117.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4061.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4077.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4073.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4113.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4058.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4048.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4065.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #22	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4075.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #23	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4075.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #24	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4110.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #25	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4111.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #26	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4044.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #27	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4062.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #28	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4072.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #29	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4064.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4055.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #30	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4107.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #31	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4106.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #32	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4048.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #33	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4062.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #34	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4095.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #35	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4096.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4082.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4109.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4060.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4049.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4087.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,3TMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C)=C1C2=O	4104.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4278.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4285.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4275.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4249.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4255.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4301.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,1TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4299.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #1	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4465.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #10	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4459.0	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #11	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4479.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #12	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4442.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #13	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4428.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #14	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4444.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #15	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4471.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #16	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4436.9	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #17	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4476.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #18	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4464.2	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #19	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4449.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #2	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4465.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #20	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4461.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #21	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4477.6	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #3	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4454.3	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #4	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O)=C1C2=O	4445.1	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #5	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4464.4	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #6	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](C)O3)C(O)=C1C2=O	4477.8	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #7	COC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4444.5	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #8	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4455.7	Semi standard non polar	33892256
N-Trifluoroacetyladriamycin,2TBDMS,isomer #9	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]3C[C@H](NC(=O)C(F)(F)F)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4441.2	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-Trifluoroacetyladriamycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0arr-8734095000-a7a52775659cf365e61b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Trifluoroacetyladriamycin 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-Trifluoroacetyladriamycin 10V, Positive-QTOF	splash10-0002-7007219000-8332a5262a6bc114a83e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Positive-QTOF	splash10-0002-2249202000-936ce324375f0dfeb74b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Positive-QTOF	splash10-0002-9103000000-024e6c0e6215e6868c38	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Negative-QTOF	splash10-000i-0103119000-4b5e4e4ae03705d631ae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Negative-QTOF	splash10-08mi-3129435000-7ef92f93210f8df8475a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Negative-QTOF	splash10-08fr-5305900000-42478fe9d5bdc0bdf011	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Positive-QTOF	splash10-004i-0059003000-9c180fba701ac4f9f8d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Positive-QTOF	splash10-004i-0192001000-f8fe54920ab0bc8db766	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Positive-QTOF	splash10-03gj-2972021000-e3164a7f5a989a54eca1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 10V, Negative-QTOF	splash10-000i-0002039000-70170f3746818011aebb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 20V, Negative-QTOF	splash10-01qa-2209041000-555a94c7e8e0f584c70d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Trifluoroacetyladriamycin 40V, Negative-QTOF	splash10-001a-1009103000-fb89a1d99af330babb58	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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

73551

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-Trifluoroacetyladriamycin (HMDB0061164)

MOL for HMDB0061164 (N-Trifluoroacetyladriamycin)

3D MOL for HMDB0061164 (N-Trifluoroacetyladriamycin)

3D SDF for HMDB0061164 (N-Trifluoroacetyladriamycin)

3D-SDF for HMDB0061164 (N-Trifluoroacetyladriamycin)

PDB for HMDB0061164 (N-Trifluoroacetyladriamycin)

3D PDB for HMDB0061164 (N-Trifluoroacetyladriamycin)

SMILES for HMDB0061164 (N-Trifluoroacetyladriamycin)

INCHI for HMDB0061164 (N-Trifluoroacetyladriamycin)

Structure for HMDB0061164 (N-Trifluoroacetyladriamycin)

3D Structure for HMDB0061164 (N-Trifluoroacetyladriamycin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra