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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:38:10 UTC

Update Date

2021-09-26 23:10:55 UTC

HMDB ID

HMDB0255791

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triferric doxorubicin

Description

10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triferric doxorubicin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triferric doxorubicin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171523352D          

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M  END

HMDB0255791
     RDKit          3D
Triferric doxorubicin
 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1533004171523352D          

 39 43  0  0  0  0            999 V2000
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 18 29  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
  7 35  2  0  0  0  0
 15 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255791

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3

> <INCHI_KEY>
AOJJSUZBOXZQNB-UHFFFAOYSA-N

> <FORMULA>
C27H29NO11

> <MOLECULAR_WEIGHT>
543.525

> <EXACT_MASS>
543.174060758

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.38837612086252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.526977744098988

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.174454775941062

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9960975145500095

> <JCHEM_PKA_STRONGEST_BASIC>
9.92618036141458

> <JCHEM_POLAR_SURFACE_AREA>
206.06999999999996

> <JCHEM_REFRACTIVITY>
134.5937

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adriamycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255791
     RDKit          3D
Triferric doxorubicin
 68 72  0  0  0  0  0  0  0  0999 V2000
   -5.4175   -4.6468   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -3.5160   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -2.5391    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -2.6552    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -1.6588    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -0.5626    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4283    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -1.4355    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -1.3451   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -2.2555   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.1719    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.0688   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.1065   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.0286   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    2.0192    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.9487    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.8815    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.8285    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    0.7229    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.6326    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    3.1724    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    3.6220   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    4.2376    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    4.6778   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    4.3988   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    6.0692   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    6.2820   -0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    2.5658   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.1582   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7042   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.3827   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.2075   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -1.5470   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -1.9955   -2.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -2.5586    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -3.7789   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.6176    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.8045    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.4165    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -5.2930    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784   -4.3600   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257   -5.2005   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -3.5023    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6333   -1.6993    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.2356    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -1.2658   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    3.7363    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.0105    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.9158    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    3.9482    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    6.3642   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    6.7645   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    7.1553    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    2.7615   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.6055   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.5185   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.7360   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.2193    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.3844   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -1.4286   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.4866   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -3.0434   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -2.1071    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -3.6403   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.6555   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -4.6507   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -3.6141    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -4.1876    1.4911 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  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
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
  8  3  1  0
 18 11  1  0
 39 31  1  0
 19  7  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
 13 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.187  -5.657   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.672  -9.240   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.197  -3.943   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.714  -3.675   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.207  -2.763   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.734  -1.316   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20                                                       
CONECT   29   18   13   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3    7                                                  
CONECT   36   15   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0255791
HETATM    1  C1  UNL     1      -5.418  -4.647  -0.626  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.605  -3.516  -0.401  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.055  -2.539   0.473  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.268  -2.655   1.117  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.692  -1.659   1.988  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.886  -0.563   2.196  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.657  -0.428   1.553  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.257  -1.435   0.690  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.981  -1.345  -0.007  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.623  -2.256  -0.786  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.127  -0.172   0.220  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.894  -0.069  -0.443  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.581  -1.106  -1.275  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.090   1.029  -0.235  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.489   2.019   0.618  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.705   1.949   1.292  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.184   2.881   2.157  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.517   0.829   1.073  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.813   0.723   1.773  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.182   1.633   2.557  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.366   3.172   0.834  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.182   3.622  -0.340  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.318   4.238   0.177  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.411   4.678  -1.031  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.646   4.399  -1.580  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.904   6.069  -1.066  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.099   6.282  -0.424  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.554   2.566  -1.310  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.209   1.158  -0.918  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.188   0.704  -0.060  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.887  -0.383  -0.419  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.369  -0.207  -0.573  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.018  -1.547  -0.855  1.00  0.00           C  
HETATM   34  N1  UNL     1       4.641  -1.995  -2.179  1.00  0.00           N  
HETATM   35  C25 UNL     1       4.559  -2.559   0.182  1.00  0.00           C  
HETATM   36  O10 UNL     1       5.149  -3.779  -0.005  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.037  -2.618   0.014  1.00  0.00           C  
HETATM   38  C27 UNL     1       2.434  -3.805   0.678  1.00  0.00           C  
HETATM   39  O11 UNL     1       2.555  -1.417   0.469  1.00  0.00           O  
HETATM   40  H1  UNL     1      -5.463  -5.293   0.284  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.478  -4.360  -0.840  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.026  -5.201  -1.504  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.914  -3.502   0.971  1.00  0.00           H  
HETATM   44  H5  UNL     1      -7.633  -1.699   2.519  1.00  0.00           H  
HETATM   45  H6  UNL     1      -6.163   0.236   2.856  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.209  -1.266  -1.839  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.815   3.736   2.473  1.00  0.00           H  
HETATM   48  H9  UNL     1      -0.254   4.010   1.226  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.048   2.916   1.702  1.00  0.00           H  
HETATM   50  H11 UNL     1       2.522   3.948   1.101  1.00  0.00           H  
HETATM   51  H12 UNL     1       0.991   6.364  -2.134  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.159   6.765  -0.577  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.127   7.155   0.034  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.092   2.762  -2.301  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.649   2.606  -1.485  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.144   0.519  -1.824  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.510  -0.736  -1.424  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.877   0.219   0.289  1.00  0.00           H  
HETATM   59  H20 UNL     1       4.527   0.384  -1.522  1.00  0.00           H  
HETATM   60  H21 UNL     1       6.120  -1.429  -0.760  1.00  0.00           H  
HETATM   61  H22 UNL     1       5.210  -1.487  -2.910  1.00  0.00           H  
HETATM   62  H23 UNL     1       4.777  -3.043  -2.266  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.760  -2.107   1.188  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.115  -3.640  -0.150  1.00  0.00           H  
HETATM   65  H26 UNL     1       2.849  -2.656  -1.096  1.00  0.00           H  
HETATM   66  H27 UNL     1       2.360  -4.651  -0.065  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.412  -3.614   1.034  1.00  0.00           H  
HETATM   68  H29 UNL     1       3.078  -4.188   1.491  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   46
CONECT   14   15   15   29
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   47
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   48   49
CONECT   22   23   24   28
CONECT   23   50
CONECT   24   25   25   26
CONECT   26   27   51   52
CONECT   27   53
CONECT   28   29   54   55
CONECT   29   30   56
CONECT   30   31
CONECT   31   32   39   57
CONECT   32   33   58   59
CONECT   33   34   35   60
CONECT   34   61   62
CONECT   35   36   37   63
CONECT   36   64
CONECT   37   38   39   65
CONECT   38   66   67   68
END

HMDB0255791
     RDKit          3D
Triferric doxorubicin
 68 72  0  0  0  0  0  0  0  0999 V2000
   -5.4175   -4.6468   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -3.5160   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -2.5391    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -2.6552    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6916   -1.6588    1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -0.5626    2.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6567   -0.4283    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -1.4355    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813   -1.3451   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   -2.2555   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.1719    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -0.0688   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.1065   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    1.0286   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887    2.0192    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    1.9487    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.8815    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.8285    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    0.7229    1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.6326    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    3.1724    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    3.6220   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    4.2376    0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    4.6778   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    4.3988   -1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    6.0692   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993    6.2820   -0.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    2.5658   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    1.1582   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7042   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -0.3827   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -0.2075   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -1.5470   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408   -1.9955   -2.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595   -2.5586    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -3.7789   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -2.6176    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.8045    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.4165    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630   -5.2930    0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4784   -4.3600   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0257   -5.2005   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9142   -3.5023    0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6333   -1.6993    2.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    0.2356    2.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -1.2658   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    3.7363    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    4.0105    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    2.9158    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    3.9482    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    6.3642   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    6.7645   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    7.1553    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    2.7615   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.6055   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.5185   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.7360   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    0.2193    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5267    0.3844   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -1.4286   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -1.4866   -2.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -3.0434   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -2.1071    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -3.6403   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.6555   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -4.6507   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -3.6141    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -4.1876    1.4911 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  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
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
  8  3  1  0
 18 11  1  0
 39 31  1  0
 19  7  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
 13 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 31 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  0
 34 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quelamycin	MeSH
Triferric doxorubicin	MeSH
Adriablastin	MeSH
Adriablastine	MeSH
Adriamycin	MeSH
Adriblastin	MeSH
Adriblastina	MeSH
Adriblastine	MeSH
Adrimedac	MeSH
DOXO cell	MeSH
DOXO-cell	MeSH
Doxolem	MeSH
Doxorubicin	MeSH
Doxorubicin hexal	MeSH
Doxorubicin hydrochloride	MeSH
Doxorubicin NC	MeSH
Doxorubicina ferrer farm	MeSH
Doxorubicina funk	MeSH
Doxorubicina tedec	MeSH
Doxorubicine baxter	MeSH
Doxotec	MeSH
Farmiblastina	MeSH
Hydrochloride, doxorubicin	MeSH
Myocet	MeSH
Onkodox	MeSH
Ribodoxo	MeSH
Rubex	MeSH
Urokit doxo cell	MeSH
Urokit doxo-cell	MeSH

Chemical Formula

C₂₇H₂₉NO₁₁

Average Molecular Weight

543.525

Monoisotopic Molecular Weight

543.174060758

IUPAC Name

10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

adriamycin

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O

InChI Identifier

InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3

InChI Key

AOJJSUZBOXZQNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
Anisole
Amino saccharide
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
1,2-aminoalcohol
Ketone
Acetal
Organoheterocyclic compound
Polyol
Ether
Oxacycle
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Amine
Primary amine
Primary alcohol
Primary aliphatic amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	0.53	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.59 m³·mol⁻¹	ChemAxon
Polarizability	55.39 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.114	30932474
DeepCCS	[M-H]-	211.719	30932474
DeepCCS	[M-2H]-	244.603	30932474
DeepCCS	[M+Na]+	220.027	30932474
AllCCS	[M+H]+	219.8	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	213.9	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triferric doxorubicin	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O	4390.0	Standard polar	33892256
Triferric doxorubicin	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O	4128.1	Standard non polar	33892256
Triferric doxorubicin	COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC(N)C(O)C(C)O3)C(=O)CO)C(O)=C1C2=O	4648.5	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 - Triferric doxorubicin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triferric doxorubicin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 50V, Positive-QTOF	splash10-000b-4129000000-bb1200bf354f1a06c871	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 40V, Positive-QTOF	splash10-01vk-2109000000-e1521808bd95bf7828b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 40V, Positive-QTOF	splash10-01vk-2109000000-cc1aaa432073610e985f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 30V, Positive-QTOF	splash10-03k9-1109000000-ef8da46118cfd73d1756	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 10V, Positive-QTOF	splash10-0005-0009040000-9e9a2e53e537aff0f45c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 20V, Positive-QTOF	splash10-01ta-0109000000-3096951ab8e83baad6a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triferric doxorubicin 50V, Positive-QTOF	splash10-000b-4129000000-63ad965b8eceb99dffaf	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Triferric doxorubicin (HMDB0255791)

MOL for HMDB0255791 (Triferric doxorubicin)

3D MOL for HMDB0255791 (Triferric doxorubicin)

3D SDF for HMDB0255791 (Triferric doxorubicin)

3D-SDF for HMDB0255791 (Triferric doxorubicin)

PDB for HMDB0255791 (Triferric doxorubicin)

3D PDB for HMDB0255791 (Triferric doxorubicin)

SMILES for HMDB0255791 (Triferric doxorubicin)

INCHI for HMDB0255791 (Triferric doxorubicin)

Structure for HMDB0255791 (Triferric doxorubicin)

3D Structure for HMDB0255791 (Triferric doxorubicin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra