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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014884

Secondary Accession Numbers

HMDB14884

Metabolite Identification

Common Name

Deferoxamine

Description

Deferoxamine is only found in individuals that have used or taken this drug. It is a natural product isolated from Streptomyces pilosus. It forms iron complexes and is used as a chelating agent, particularly in the mesylate form. [PubChem]Deferoxamine works in treating iron toxicity by binding trivalent (ferric) iron (for which it has a strong affinity), forming ferrioxamine, a stable complex which is eliminated via the kidneys. 100 mg of deferoxamine is capable of binding approximately 8.5 mg of trivalent (ferric) iron. Deferoxamine works in treating aluminum toxicity by binding to tissue-bound aluminum to form aluminoxamine, a stable, water-soluble complex. The formation of aluminoxamine increases blood concentrations of aluminum, resulting in an increased concentration gradient between the blood and dialysate, boosting the removal of aluminum during dialysis. 100 mg of deferoxamine is capable of binding approximately 4.1 mg of aluminum.

Structure

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

746
  Mrv0541 02231214582D          

 39 38  0  0  0  0            999 V2000
   14.2380   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0966    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8111   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8101    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0966    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0014884
     RDKit          3D
Deferoxamine
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.0818    1.0994    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.0303    2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 87  1  0
M  END

746
  Mrv0541 02231214582D          

 39 38  0  0  0  0            999 V2000
   14.2380   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0957   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8111   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0928    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8091   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9504    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5245   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3822   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5226   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0957   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8111   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5255    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 35  2  0  0  0  0
  6 13  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 10 21  1  0  0  0  0
 10 34  1  0  0  0  0
 11 25  1  0  0  0  0
 11 35  1  0  0  0  0
 12 26  1  0  0  0  0
 12 37  1  0  0  0  0
 13 28  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014884

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

> <INCHI_KEY>
UBQYURCVBFRUQT-UHFFFAOYSA-N

> <FORMULA>
C25H48N6O8

> <MOLECULAR_WEIGHT>
560.684

> <EXACT_MASS>
560.353362542

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
62.40535254154213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-3.3651618260693423

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.390588453904945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.915494126454605

> <JCHEM_PKA_STRONGEST_BASIC>
10.225199409093682

> <JCHEM_POLAR_SURFACE_AREA>
205.84000000000003

> <JCHEM_REFRACTIVITY>
144.9508

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014884
     RDKit          3D
Deferoxamine
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.0818    1.0994    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.0303    2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    2.7520    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783    2.1147    1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    2.9954    1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    1.2808    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784   -0.0106    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    0.2097   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    0.9066   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.0823   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -1.2371   -2.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.4509   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.4609   -3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -2.8189   -3.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -2.7349   -3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -1.9958   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3761   -2.1551   -4.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -1.0804   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.9701   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -2.7089   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -2.0007    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.1859    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7070    0.3735    2.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.8741    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    2.5239    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1168    0.3408    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5839    3.2278    3.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0113   -0.1033   -1.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6588   -0.7672   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8739   -0.0025   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    0.6717   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.1001   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -3.3650   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -3.3590   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -2.1863   -4.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.7808   -3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.4298   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -0.4832   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.3041   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -1.4841   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -2.7880   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.3270   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -3.5080   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.4192    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -2.8177    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.7877    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.8197    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.2503   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.4845   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    2.5671    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    3.3390    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.9817    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5254    3.4553    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    1.2605    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    0.0290    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221    2.1513    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.4936    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.4291    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4899   -0.3045    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461    1.7424   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722    0.4137   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172    0.0426    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7518   -1.2778   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816   -0.8114   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4870   -0.2119   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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 33 75  1  0
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 39 86  1  0
 39 87  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 746                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      26.578  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.908   1.925   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      27.911   1.925   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.243   1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.912  -1.925   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.247   1.925   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.242  -1.925   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      42.581  -1.925   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      26.578  -0.385   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      18.576  -0.385   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      33.245   0.385   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      11.908   0.385   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      41.247   0.385   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.907   0.385   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      22.577   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.910  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.243  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.246  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.244   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.913   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.910   0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.580   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.241   0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.907  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.579  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.575  -0.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.913  -0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.245  -0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.578   0.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.909  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.575   0.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.911   0.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.243   0.385   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.912  -0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.240  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.242  -0.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.581  -0.385   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.914   0.385   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   13                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9    1   19   33                                                  
CONECT   10   21   34                                                       
CONECT   11   25   35                                                       
CONECT   12    2   26   37                                                  
CONECT   13    6   28   38                                                  
CONECT   14   36                                                            
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   21                                                       
CONECT   18   20   22                                                       
CONECT   19    9   16                                                       
CONECT   20   18   25                                                       
CONECT   21   10   17                                                       
CONECT   22   18   28                                                       
CONECT   23   24   26                                                       
CONECT   24   23   27                                                       
CONECT   25   11   20                                                       
CONECT   26   12   23                                                       
CONECT   27   24   36                                                       
CONECT   28   13   22                                                       
CONECT   29   30   33                                                       
CONECT   30   29   35                                                       
CONECT   31   32   34                                                       
CONECT   32   31   37                                                       
CONECT   33    3    9   29                                                  
CONECT   34    4   10   31                                                  
CONECT   35    5   11   30                                                  
CONECT   36   14   27                                                       
CONECT   37    7   12   32                                                  
CONECT   38    8   13   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   76    0
END

COMPND    HMDB0014884
HETATM    1  C1  UNL     1       9.082   1.099   3.238  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.031   2.030   2.774  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.459   2.752   3.662  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.678   2.115   1.412  1.00  0.00           N  
HETATM    5  O2  UNL     1       6.705   2.995   1.060  1.00  0.00           O  
HETATM    6  C3  UNL     1       8.341   1.281   0.435  1.00  0.00           C  
HETATM    7  C4  UNL     1       7.578  -0.011   0.294  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.153   0.210  -0.169  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.091   0.907  -1.513  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.812   0.082  -2.538  1.00  0.00           C  
HETATM   11  N2  UNL     1       6.269  -1.237  -2.721  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.932  -1.451  -3.156  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.191  -0.461  -3.397  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.391  -2.819  -3.333  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.981  -2.735  -3.845  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.076  -1.996  -2.884  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.518  -1.641  -1.767  1.00  0.00           O  
HETATM   18  N3  UNL     1       0.780  -1.742  -3.293  1.00  0.00           N  
HETATM   19  O5  UNL     1       0.376  -2.155  -4.549  1.00  0.00           O  
HETATM   20  C12 UNL     1      -0.234  -1.080  -2.520  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.093  -1.970  -1.702  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.482  -2.709  -0.600  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.078  -2.001   0.572  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.867  -1.186   1.380  1.00  0.00           C  
HETATM   25  N4  UNL     1      -1.473  -0.058   0.754  1.00  0.00           N  
HETATM   26  C17 UNL     1      -2.421   0.701   1.490  1.00  0.00           C  
HETATM   27  O6  UNL     1      -2.707   0.373   2.654  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.055   1.874   0.857  1.00  0.00           C  
HETATM   29  C19 UNL     1      -4.119   2.524   1.686  1.00  0.00           C  
HETATM   30  C20 UNL     1      -5.229   1.542   1.951  1.00  0.00           C  
HETATM   31  O7  UNL     1      -5.117   0.341   1.585  1.00  0.00           O  
HETATM   32  N5  UNL     1      -6.413   1.942   2.609  1.00  0.00           N  
HETATM   33  O8  UNL     1      -6.584   3.228   3.059  1.00  0.00           O  
HETATM   34  C21 UNL     1      -7.532   1.052   2.835  1.00  0.00           C  
HETATM   35  C22 UNL     1      -8.546   1.088   1.717  1.00  0.00           C  
HETATM   36  C23 UNL     1      -7.954   0.694   0.408  1.00  0.00           C  
HETATM   37  C24 UNL     1      -8.967   0.719  -0.720  1.00  0.00           C  
HETATM   38  C25 UNL     1     -10.110  -0.216  -0.478  1.00  0.00           C  
HETATM   39  N6  UNL     1     -11.011  -0.103  -1.627  1.00  0.00           N  
HETATM   40  H1  UNL     1       9.971   1.227   2.585  1.00  0.00           H  
HETATM   41  H2  UNL     1       8.732   0.053   3.308  1.00  0.00           H  
HETATM   42  H3  UNL     1       9.348   1.370   4.301  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.006   3.926   1.035  1.00  0.00           H  
HETATM   44  H5  UNL     1       8.368   1.770  -0.567  1.00  0.00           H  
HETATM   45  H6  UNL     1       9.380   1.038   0.677  1.00  0.00           H  
HETATM   46  H7  UNL     1       8.122  -0.726  -0.362  1.00  0.00           H  
HETATM   47  H8  UNL     1       7.518  -0.458   1.313  1.00  0.00           H  
HETATM   48  H9  UNL     1       5.684   0.899   0.562  1.00  0.00           H  
HETATM   49  H10 UNL     1       5.659  -0.767  -0.243  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.013   1.038  -1.751  1.00  0.00           H  
HETATM   51  H12 UNL     1       6.547   1.909  -1.469  1.00  0.00           H  
HETATM   52  H13 UNL     1       7.874  -0.002  -2.235  1.00  0.00           H  
HETATM   53  H14 UNL     1       6.793   0.672  -3.495  1.00  0.00           H  
HETATM   54  H15 UNL     1       6.851  -2.100  -2.535  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.442  -3.365  -2.362  1.00  0.00           H  
HETATM   56  H17 UNL     1       5.005  -3.359  -4.101  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.964  -2.186  -4.789  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.623  -3.781  -3.993  1.00  0.00           H  
HETATM   59  H20 UNL     1       0.597  -1.430  -5.203  1.00  0.00           H  
HETATM   60  H21 UNL     1      -0.899  -0.483  -3.208  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.295  -0.304  -1.919  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.083  -1.484  -1.448  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.473  -2.788  -2.437  1.00  0.00           H  
HETATM   64  H25 UNL     1       0.361  -3.327  -1.026  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.198  -3.508  -0.245  1.00  0.00           H  
HETATM   66  H27 UNL     1       1.025  -1.419   0.364  1.00  0.00           H  
HETATM   67  H28 UNL     1       0.462  -2.818   1.269  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.693  -1.788   1.822  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.299  -0.820   2.290  1.00  0.00           H  
HETATM   70  H31 UNL     1      -1.237   0.250  -0.215  1.00  0.00           H  
HETATM   71  H32 UNL     1      -3.571   1.485  -0.069  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.270   2.567   0.533  1.00  0.00           H  
HETATM   73  H34 UNL     1      -4.559   3.339   1.075  1.00  0.00           H  
HETATM   74  H35 UNL     1      -3.749   2.982   2.618  1.00  0.00           H  
HETATM   75  H36 UNL     1      -7.525   3.455   3.178  1.00  0.00           H  
HETATM   76  H37 UNL     1      -8.047   1.261   3.819  1.00  0.00           H  
HETATM   77  H38 UNL     1      -7.106   0.029   2.977  1.00  0.00           H  
HETATM   78  H39 UNL     1      -8.922   2.151   1.674  1.00  0.00           H  
HETATM   79  H40 UNL     1      -9.423   0.494   2.014  1.00  0.00           H  
HETATM   80  H41 UNL     1      -7.147   1.429   0.162  1.00  0.00           H  
HETATM   81  H42 UNL     1      -7.490  -0.305   0.429  1.00  0.00           H  
HETATM   82  H43 UNL     1      -9.346   1.742  -0.869  1.00  0.00           H  
HETATM   83  H44 UNL     1      -8.472   0.414  -1.664  1.00  0.00           H  
HETATM   84  H45 UNL     1     -10.717   0.043   0.412  1.00  0.00           H  
HETATM   85  H46 UNL     1      -9.752  -1.278  -0.452  1.00  0.00           H  
HETATM   86  H47 UNL     1     -11.782  -0.811  -1.565  1.00  0.00           H  
HETATM   87  H48 UNL     1     -10.487  -0.212  -2.523  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3    4
CONECT    4    5    6
CONECT    5   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54
CONECT   12   13   13   14
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   17   18
CONECT   18   19   20
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   68   69
CONECT   25   26   70
CONECT   26   27   27   28
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   31   32
CONECT   32   33   34
CONECT   33   75
CONECT   34   35   76   77
CONECT   35   36   78   79
CONECT   36   37   80   81
CONECT   37   38   82   83
CONECT   38   39   84   85
CONECT   39   86   87
END

HMDB0014884
     RDKit          3D
Deferoxamine
 87 86  0  0  0  0  0  0  0  0999 V2000
    9.0818    1.0994    3.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    2.0303    2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    2.7520    3.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6783    2.1147    1.4123 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    2.9954    1.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411    1.2808    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784   -0.0106    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    0.2097   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    0.9066   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121    0.0823   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -1.2371   -2.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -1.4509   -3.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.4609   -3.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -2.8189   -3.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -2.7349   -3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -1.9958   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -1.6410   -1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -1.7418   -3.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -2.1551   -4.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342   -1.0804   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.9701   -1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -2.7089   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784   -2.0007    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -1.1859    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -0.0578    0.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    0.7009    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    0.3735    2.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.8741    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    2.5239    1.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294    1.5420    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168    0.3408    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    1.9417    2.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839    3.2278    3.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    1.0523    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5459    1.0878    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542    0.6941    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9667    0.7189   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1097   -0.2156   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0113   -0.1033   -1.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9711    1.2266    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316    0.0531    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479    1.3698    4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    3.9258    1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    1.7700   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3802    1.0380    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225   -0.7261   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -0.4585    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    0.8989    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588   -0.7672   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    1.0377   -1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470    1.9089   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739   -0.0025   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931    0.6717   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.1001   -2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -3.3650   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -3.3590   -4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -2.1863   -4.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -3.7808   -3.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.4298   -5.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -0.4832   -3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.3041   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -1.4841   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -2.7880   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -3.3270   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -3.5080   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247   -1.4192    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -2.8177    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.7877    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -0.8197    2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.2503   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.4845   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    2.5671    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    3.3390    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.9817    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5254    3.4553    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0473    1.2605    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1058    0.0290    2.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9221    2.1513    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230    0.4936    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1466    1.4291    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4899   -0.3045    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461    1.7424   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4722    0.4137   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7172    0.0426    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7518   -1.2778   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7816   -0.8114   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4870   -0.2119   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Deferoxamin	ChEBI
Deferoxamina	ChEBI
Deferoxaminum	ChEBI
Deferrioxamine	ChEBI
Deferrioxamine b	ChEBI
Desferrioxamine	ChEBI
DFO	ChEBI
Deferoxamide b	HMDB
Deferoxamine b	HMDB
Desferrioxamine b	HMDB
DF b	HMDB
DFOA	HMDB
DFOM	HMDB
N-Benzoylferrioxamine b	HMDB
b, Deferoxamine	HMDB
Deferoxamine mesylate	HMDB
Deferoximine	HMDB
Desferioximine	HMDB
Desferrioxamine b mesylate	HMDB
Mesylate, deferoxamine	HMDB
Deferoxamine methanesulfonate	HMDB
Mesylate, desferrioxamine b	HMDB
Methanesulfonate, deferoxamine	HMDB
b, Desferrioxamine	HMDB
Desferal	HMDB
Mesilate, deferoxamine	HMDB
Deferoxamine mesilate	HMDB
Desferroxamine	HMDB

Chemical Formula

C₂₅H₄₈N₆O₈

Average Molecular Weight

560.684

Monoisotopic Molecular Weight

560.353362542

IUPAC Name

N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]butanediamide

Traditional Name

N-(5-aminopentyl)-N-hydroxy-N'-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]carbamoyl}propanamido)pentyl]succinamide

CAS Registry Number

70-51-9

SMILES

CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

InChI Identifier

InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)

InChI Key

UBQYURCVBFRUQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetohydroxamic acids. These are organic compounds that contain a hydroxamic acid group carrying a methyl group attached to its carbon center.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acetohydroxamic acids

Alternative Parents

Substituents

Acetamide
Acetohydroxamic acid
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic desferrioxamine (CHEBI:4356 )
a hydroxamate siderophore (CPD-3764 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014884)

Source

Exogenous

Exogenous (HMDB: HMDB0014884)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	138 - 140 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.099 g/L	Not Available
LogP	-2.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	221.392	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001286

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	0.93	ALOGPS
logP	-3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	205.84 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	144.95 m³·mol⁻¹	ChemAxon
Polarizability	62.41 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	229.384	31661259
DarkChem	[M-H]-	223.579	31661259
DeepCCS	[M+H]+	229.939	30932474
DeepCCS	[M-H]-	227.581	30932474
DeepCCS	[M-2H]-	260.65	30932474
DeepCCS	[M+Na]+	236.033	30932474
AllCCS	[M+H]+	227.2	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	227.8	32859911
AllCCS	[M+Na]+	228.0	32859911
AllCCS	[M-H]-	227.2	32859911
AllCCS	[M+Na-2H]-	229.1	32859911
AllCCS	[M+HCOO]-	231.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deferoxamine	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	4354.2	Standard polar	33892256
Deferoxamine	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	4487.3	Standard non polar	33892256
Deferoxamine	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	5045.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deferoxamine,1TMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C	5278.3	Semi standard non polar	33892256
Deferoxamine,1TMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C	4808.9	Standard non polar	33892256
Deferoxamine,1TMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C	7605.1	Standard polar	33892256
Deferoxamine,1TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	5099.5	Semi standard non polar	33892256
Deferoxamine,1TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	4596.7	Standard non polar	33892256
Deferoxamine,1TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	7964.8	Standard polar	33892256
Deferoxamine,1TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	5098.7	Semi standard non polar	33892256
Deferoxamine,1TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	4596.4	Standard non polar	33892256
Deferoxamine,1TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C	7964.7	Standard polar	33892256
Deferoxamine,2TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	5137.8	Semi standard non polar	33892256
Deferoxamine,2TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	4723.6	Standard non polar	33892256
Deferoxamine,2TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	7057.3	Standard polar	33892256
Deferoxamine,2TMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	5137.6	Semi standard non polar	33892256
Deferoxamine,2TMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	4722.9	Standard non polar	33892256
Deferoxamine,2TMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C	7057.2	Standard polar	33892256
Deferoxamine,2TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C	5382.4	Semi standard non polar	33892256
Deferoxamine,2TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C	4752.8	Standard non polar	33892256
Deferoxamine,2TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C	7060.4	Standard polar	33892256
Deferoxamine,2TMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C)[Si](C)(C)C	4915.6	Semi standard non polar	33892256
Deferoxamine,2TMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C)[Si](C)(C)C	4527.6	Standard non polar	33892256
Deferoxamine,2TMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C)[Si](C)(C)C	7528.4	Standard polar	33892256
Deferoxamine,3TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4929.8	Semi standard non polar	33892256
Deferoxamine,3TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4652.0	Standard non polar	33892256
Deferoxamine,3TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6611.6	Standard polar	33892256
Deferoxamine,3TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5205.7	Semi standard non polar	33892256
Deferoxamine,3TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4699.0	Standard non polar	33892256
Deferoxamine,3TMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6631.1	Standard polar	33892256
Deferoxamine,3TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5206.9	Semi standard non polar	33892256
Deferoxamine,3TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4698.6	Standard non polar	33892256
Deferoxamine,3TMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6631.2	Standard polar	33892256
Deferoxamine,4TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5059.2	Semi standard non polar	33892256
Deferoxamine,4TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4644.4	Standard non polar	33892256
Deferoxamine,4TMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	6274.9	Standard polar	33892256
Deferoxamine,1TBDMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C	5521.9	Semi standard non polar	33892256
Deferoxamine,1TBDMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C	4928.7	Standard non polar	33892256
Deferoxamine,1TBDMS,isomer #1	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C	7290.2	Standard polar	33892256
Deferoxamine,1TBDMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	5307.9	Semi standard non polar	33892256
Deferoxamine,1TBDMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	4742.9	Standard non polar	33892256
Deferoxamine,1TBDMS,isomer #2	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	7703.5	Standard polar	33892256
Deferoxamine,1TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	5307.2	Semi standard non polar	33892256
Deferoxamine,1TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	4742.4	Standard non polar	33892256
Deferoxamine,1TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C	7703.5	Standard polar	33892256
Deferoxamine,2TBDMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5618.7	Semi standard non polar	33892256
Deferoxamine,2TBDMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4984.7	Standard non polar	33892256
Deferoxamine,2TBDMS,isomer #1	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6706.6	Standard polar	33892256
Deferoxamine,2TBDMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5619.0	Semi standard non polar	33892256
Deferoxamine,2TBDMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4984.5	Standard non polar	33892256
Deferoxamine,2TBDMS,isomer #2	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6706.6	Standard polar	33892256
Deferoxamine,2TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5762.0	Semi standard non polar	33892256
Deferoxamine,2TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5042.9	Standard non polar	33892256
Deferoxamine,2TBDMS,isomer #3	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6737.0	Standard polar	33892256
Deferoxamine,2TBDMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5342.5	Semi standard non polar	33892256
Deferoxamine,2TBDMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4834.9	Standard non polar	33892256
Deferoxamine,2TBDMS,isomer #4	CC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN(C(=O)CCC(=O)N(O)CCCCCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	7163.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deferoxamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uyu-9351600000-db7e9dcd06da7cb8ce44	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine DI-ESI-Hybrid FT , Positive-QTOF	splash10-00di-2901000023-e1b4c2a4d54a44d851b1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine LC-ESI-Hybrid FT , Positive-QTOF	splash10-0007-9621400000-89d305f0c72708d1a2e9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine LC-ESI-qTof , Positive-QTOF	splash10-0udl-0892110000-487a5822b41da03f0948	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine , negative-QTOF	splash10-05ne-1943110000-cfdaf16ce07341d78b59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine , positive-QTOF	splash10-0udl-0892110000-487a5822b41da03f0948	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine , positive-QTOF	splash10-0007-9621400000-9b6a525f53e7f320f714	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine , positive-QTOF	splash10-0ikc-1771190000-39b4db7f6f66f4b9474e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Deferoxamine , positive-QTOF	splash10-001i-0111190000-7dabe399b61bdc270ec0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 10V, Positive-QTOF	splash10-066r-0914140000-564eef1c4ca4057e0567	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 20V, Positive-QTOF	splash10-066r-3912000000-9d41fb6ae4247de66ef2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 40V, Positive-QTOF	splash10-067i-4911000000-7819a57b67abf35540d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 10V, Negative-QTOF	splash10-0ab9-3141590000-a67788337266f4e2e5e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 20V, Negative-QTOF	splash10-01bc-6675890000-824c1c1e5fffa6d72d90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 40V, Negative-QTOF	splash10-00kb-7977400000-661b6336ef20e2b1ba69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 10V, Positive-QTOF	splash10-03dr-0010490000-e97a2d4dca00e317a41e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 20V, Positive-QTOF	splash10-0f79-1122920000-ce9d5dfc81809a482de9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 40V, Positive-QTOF	splash10-0udi-4691200000-79dab384d40c3ad05578	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 10V, Negative-QTOF	splash10-05fr-9201280000-5cd6e34dc196f2e5d980	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 20V, Negative-QTOF	splash10-05fr-9402330000-6beb4fc412e7f849419c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deferoxamine 40V, Negative-QTOF	splash10-014j-4932200000-c770808cdf01ec543d6f	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB00746	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00746	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00746

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2867

KEGG Compound ID

C06940

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Deferoxamine

METLIN ID

Not Available

PubChem Compound

2973

PDB ID

Not Available

ChEBI ID

4356

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

MedlinePlus [Link]

Enzymes

Enzyme Details

1. Xanthine dehydrogenase/oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Key enzyme in purine degradation. Catalyzes the oxidation of hypoxanthine to xanthine. Catalyzes the oxidation of xanthine to uric acid. Contributes to the generation of reactive oxygen species. Has also low oxidase activity towards aldehydes (in vitro).
Gene Name:: XDH
Uniprot ID:: P47989
Molecular weight:: 146422.99

References

Rinaldo JE, Gorry M: Protection by deferoxamine from endothelial injury: a possible link with inhibition of intracellular xanthine oxidase. Am J Respir Cell Mol Biol. 1990 Dec;3(6):525-33. [PubMed:2252579 ]

Showing metabocard for Deferoxamine (HMDB0014884)

MOL for HMDB0014884 (Deferoxamine)

3D MOL for HMDB0014884 (Deferoxamine)

3D SDF for HMDB0014884 (Deferoxamine)

3D-SDF for HMDB0014884 (Deferoxamine)

PDB for HMDB0014884 (Deferoxamine)

3D PDB for HMDB0014884 (Deferoxamine)

SMILES for HMDB0014884 (Deferoxamine)

INCHI for HMDB0014884 (Deferoxamine)

Structure for HMDB0014884 (Deferoxamine)

3D Structure for HMDB0014884 (Deferoxamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References