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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:11:41 UTC

Update Date

2021-09-26 23:06:48 UTC

HMDB ID

HMDB0253525

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iododoxorubicin

Description

Iododoxorubicin, also known as 4'-deoxy-4'-idx, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review a small amount of articles have been published on Iododoxorubicin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iododoxorubicin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iododoxorubicin 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


  Mrv1652309112114112D          

 39 43  0  0  0  0            999 V2000
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    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 39  1  0  0  0  0
M  END

HMDB0253525
     RDKit          3D
Iododoxorubicin
 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112114112D          

 39 43  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  0  0  0  0
  4 38  1  0  0  0  0
  3 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253525

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)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/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3

> <INCHI_KEY>
PDQGEKGUTOTUNV-UHFFFAOYSA-N

> <FORMULA>
C27H28INO10

> <MOLECULAR_WEIGHT>
653.422

> <EXACT_MASS>
653.07579

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37831042394299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-amino-5-iodo-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>
1.88

> <JCHEM_LOGP>
2.4975342542689773

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.836786099376903

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496111270417632

> <JCHEM_PKA_STRONGEST_BASIC>
7.850708759229423

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
146.05829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4-amino-5-iodo-6-methyloxan-2-yl)oxy]-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253525
     RDKit          3D
Iododoxorubicin
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.1771   -4.3150   -3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -3.2642   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -2.1368   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -1.9964   -3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -0.8395   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.1916   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.0574   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -1.0988   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.2602   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -2.3204   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.1898   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.3504    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.4538    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.6918    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    1.8077    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.9811    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    3.1545    0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.9739   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.1423   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    2.1611   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.9027    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    2.1897    3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.3580    3.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    3.2470    4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    3.2368    5.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    4.2695    3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    5.1324    4.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4128    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.5009    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.8140    0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.1839    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.4715   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -1.8121   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.9188   -0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -1.6926   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -3.5055   -1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.1835    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -1.0994    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.0631    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -3.9036   -4.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -4.5757   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -5.2253   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -2.8076   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.7497   -3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.1084   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.3008   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    3.4470    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    3.5656    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    3.5005    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.9217    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    3.8838    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    4.8414    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    5.9319    4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    0.8197    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    2.1569    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.5636    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.1127    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.2683   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.4376   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -1.9774   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -3.7145   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -3.2008   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -0.9338   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.8895    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906   -0.0982    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -1.8267    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -1.3230    1.9556 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
 37 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.208  -0.054   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.931  -1.413   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.025   1.252   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.302   2.612   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.486  -1.306   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      14.670   3.850   0.000  0.00  0.00           N+0
HETATM   39  I   UNK     0      14.670   6.930   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33   37                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    9   13                                                  
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   14                                                            
CONECT   33   11   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38    4                                                            
CONECT   39    3                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0253525
HETATM    1  C1  UNL     1       4.177  -4.315  -3.517  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.632  -3.264  -2.722  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.414  -2.137  -2.555  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.664  -1.996  -3.112  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.381  -0.840  -2.897  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.879   0.192  -2.133  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.627   0.057  -1.572  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.914  -1.099  -1.789  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.583  -1.260  -1.200  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.929  -2.320  -1.398  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.014  -0.190  -0.382  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.740  -0.350   0.179  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.007  -1.454   0.006  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.228   0.692   0.955  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.952   1.808   1.148  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.227   1.981   0.592  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.889   3.154   0.845  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.757   0.974  -0.176  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.077   1.142  -0.756  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.804   2.161  -0.614  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.417   2.903   1.989  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.210   2.190   3.179  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.737   1.358   3.761  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.672   3.247   4.108  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.183   3.237   5.248  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.663   4.269   3.715  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.888   5.132   4.788  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.400   1.413   2.704  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.143   0.501   1.530  1.00  0.00           C  
HETATM   30  O9  UNL     1      -2.048   0.814   0.553  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.880  -0.184   0.125  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.809  -0.472  -1.335  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.460  -1.812  -1.595  1.00  0.00           C  
HETATM   34  N1  UNL     1      -2.764  -2.919  -0.980  1.00  0.00           N  
HETATM   35  C25 UNL     1      -4.885  -1.693  -1.071  1.00  0.00           C  
HETATM   36  I1  UNL     1      -5.953  -3.505  -1.166  1.00  0.00           I  
HETATM   37  C26 UNL     1      -4.877  -1.184   0.355  1.00  0.00           C  
HETATM   38  C27 UNL     1      -6.281  -1.099   0.857  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.224   0.063   0.435  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.284  -3.904  -4.547  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.207  -4.576  -3.198  1.00  0.00           H  
HETATM   42  H3  UNL     1       3.573  -5.225  -3.502  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.085  -2.808  -3.727  1.00  0.00           H  
HETATM   44  H5  UNL     1       7.361  -0.750  -3.345  1.00  0.00           H  
HETATM   45  H6  UNL     1       6.442   1.108  -1.962  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.012  -2.301  -0.424  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.745   3.447   0.558  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.192   3.566   2.398  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.353   3.500   1.490  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.437   1.922   4.184  1.00  0.00           H  
HETATM   51  H12 UNL     1      -2.629   3.884   3.380  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.216   4.841   2.862  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.327   5.932   4.644  1.00  0.00           H  
HETATM   54  H15 UNL     1      -1.753   0.820   3.603  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.170   2.157   2.419  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.242  -0.564   1.806  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.629  -1.113   0.681  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.503   0.268  -1.837  1.00  0.00           H  
HETATM   59  H20 UNL     1      -1.803  -0.438  -1.780  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.464  -1.977  -2.677  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.437  -3.715  -0.874  1.00  0.00           H  
HETATM   62  H23 UNL     1      -1.919  -3.201  -1.525  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.387  -0.934  -1.707  1.00  0.00           H  
HETATM   64  H25 UNL     1      -4.286  -1.889   0.958  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.691  -0.098   0.614  1.00  0.00           H  
HETATM   66  H27 UNL     1      -6.890  -1.827   0.268  1.00  0.00           H  
HETATM   67  H28 UNL     1      -6.330  -1.323   1.956  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   37   38   39   64
CONECT   38   65   66   67
END

HMDB0253525
     RDKit          3D
Iododoxorubicin
 67 71  0  0  0  0  0  0  0  0999 V2000
    4.1771   -4.3150   -3.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -3.2642   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -2.1368   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637   -1.9964   -3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -0.8395   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787    0.1916   -2.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.0574   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -1.0988   -1.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831   -1.2602   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -2.3204   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.1898   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.3504    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.4538    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.6918    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    1.8077    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    1.9811    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    3.1545    0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.9739   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.1423   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    2.1611   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.9027    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    2.1897    3.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.3580    3.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    3.2470    4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    3.2368    5.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    4.2695    3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    5.1324    4.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    1.4128    2.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.5009    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.8140    0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -0.1839    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.4715   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -1.8121   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -2.9188   -0.9797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -1.6926   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -3.5055   -1.1660 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -1.1835    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -1.0994    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    0.0631    0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -3.9036   -4.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067   -4.5757   -3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -5.2253   -3.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847   -2.8076   -3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607   -0.7497   -3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423    1.1084   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.3008   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447    3.4470    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    3.5656    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    3.5005    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.9217    4.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    3.8838    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    4.8414    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    5.9319    4.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    0.8197    3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    2.1569    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.5636    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292   -1.1127    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032    0.2683   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.4376   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -1.9774   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -3.7145   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -3.2008   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3873   -0.9338   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.8895    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6906   -0.0982    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903   -1.8267    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3303   -1.3230    1.9556 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
 37 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Iodo-4'-deoxydoxorubicin	MeSH
4'-Deoxy-4'-idx	MeSH
4'-Iododoxorubicin	MeSH
4'-Deoxy-4'-iododoxorubicin	MeSH
4'-Iododeoxyrubicin	MeSH

Chemical Formula

C₂₇H₂₈INO₁₀

Average Molecular Weight

653.422

Monoisotopic Molecular Weight

653.07579

IUPAC Name

10-[(4-amino-5-iodo-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

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)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/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3

InChI Key

PDQGEKGUTOTUNV-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
Aminoglycoside core
Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Tetralin
Anisole
Aryl ketone
Alkyl aryl ether
Amino saccharide
Oxane
Benzenoid
Tertiary alcohol
Vinylogous acid
Alpha-hydroxy ketone
Ketone
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Primary aliphatic amine
Organohalogen compound
Organoiodide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Primary alcohol
Alkyl iodide
Alkyl halide
Organic nitrogen compound
Primary amine
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	1.88	ALOGPS
logP	2.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.06 m³·mol⁻¹	ChemAxon
Polarizability	59.38 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]+	224.12	30932474
DeepCCS	[M-H]-	221.725	30932474
DeepCCS	[M-2H]-	254.609	30932474
DeepCCS	[M+Na]+	230.033	30932474
AllCCS	[M+H]+	229.8	32859911
AllCCS	[M+H-H2O]+	228.7	32859911
AllCCS	[M+NH4]+	230.7	32859911
AllCCS	[M+Na]+	231.0	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
Predicted by Siyang on May 30, 2022	11.2999 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2161.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	394.0 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	471.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	485.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	843.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	342.5 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	1271.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	385.8 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	111.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iododoxorubicin	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N)C(I)C(C)O4)C3=C1O)C(=O)CO)C2=O	4307.1	Standard polar	33892256
Iododoxorubicin	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N)C(I)C(C)O4)C3=C1O)C(=O)CO)C2=O	4217.0	Standard non polar	33892256
Iododoxorubicin	COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N)C(I)C(C)O4)C3=C1O)C(=O)CO)C2=O	4806.7	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 - Iododoxorubicin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iododoxorubicin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	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 - Iododoxorubicin 10V, Positive-QTOF	splash10-000i-0092003000-0a5e74ea67950edafdcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iododoxorubicin 20V, Positive-QTOF	splash10-0079-1192004000-b3caeaf8aec8832afe6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iododoxorubicin 40V, Positive-QTOF	splash10-02h0-2394021000-e9e0d88abff874207371	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iododoxorubicin 10V, Negative-QTOF	splash10-000t-0009101000-da2e25cbcd4cc771bf89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iododoxorubicin 20V, Negative-QTOF	splash10-001i-0009002000-0bafb2f237063fca31f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iododoxorubicin 40V, Negative-QTOF	splash10-0udj-0119214000-1bbf14e007fecbd7d530	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

385516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

435917

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 Iododoxorubicin (HMDB0253525)

MOL for HMDB0253525 (Iododoxorubicin)

3D MOL for HMDB0253525 (Iododoxorubicin)

3D SDF for HMDB0253525 (Iododoxorubicin)

3D-SDF for HMDB0253525 (Iododoxorubicin)

PDB for HMDB0253525 (Iododoxorubicin)

3D PDB for HMDB0253525 (Iododoxorubicin)

SMILES for HMDB0253525 (Iododoxorubicin)

INCHI for HMDB0253525 (Iododoxorubicin)

Structure for HMDB0253525 (Iododoxorubicin)

3D Structure for HMDB0253525 (Iododoxorubicin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra