Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2018-06-07 00:53:47 UTC

Update Date

2022-03-07 03:18:15 UTC

HMDB ID

HMDB0240270

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ferrioxamine B

Description

Ferrioxamine b belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Ferrioxamine b is considered to be a practically insoluble (in water) and relatively neutral molecule. Ferrioxamine b exists in all living organisms, ranging from bacteria to humans.

Structure

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


  Mrv1652306071803092D          

 40 44  0  0  0  0            999 V2000
    1.2472   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -4.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -3.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -4.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -4.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -2.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -2.2044    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  2  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 28  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 34  1  0  0  0  0
 29 37  1  0  0  0  0
 30 35  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  1  0  0  0  0
 34 36  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  1  0  0  0  0
  7 38  2  0  0  0  0
  8 39  2  0  0  0  0
 11 40  1  0  0  0  0
 10 40  1  0  0  0  0
  9 40  1  0  0  0  0
 13 40  8  0  0  0  0
 12 40  8  0  0  0  0
 14 40  8  0  0  0  0
M  STY  3   1 DAT   2 DAT   3 DAT
M  SAL   1  2  13  40
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 42
M  SAL   2  2  12  40
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 43
M  SAL   3  2  14  40
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 44
M  END

HMDB0240270
     RDKit          3D
Ferrioxamine B
 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8575   -1.1292   -4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -1.9019   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.2075   -3.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -2.2809   -1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -3.0237   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -2.7715   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.0359   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -1.9269    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801   -1.5430    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   -0.1032    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.7766    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.9169    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4198    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0494    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.3073    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.1239    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.6367   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.9950   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.9732    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    5.2457   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    5.2008   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.3767    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    5.0030   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    4.1333   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    4.5333   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    2.7532   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.1315   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6830   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.1960   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.2150    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -1.3228    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.5647    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.6583    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -3.3402    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -4.5625    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -4.3338    2.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.0676    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.6202   -0.4777 Fe  0  0  0  0  0  3  0  0  0  0  0  0
   -0.2092   -1.9199   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.6849   -1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.2024   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.5928   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0600   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -4.1176   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.7508   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -3.4314   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.7410   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -3.1903    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -3.9790   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.0444   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -2.2592   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911   -1.9896    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.9223    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    0.3111    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -0.4589    3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.2780    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.4939    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5598    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1163   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    3.2991   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.2614    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    3.5122    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    5.3903   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    6.0709    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    6.1273   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    4.3615   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    6.4455    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.7912    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    5.4595    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.0694   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    2.7232   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.6510    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    2.1677   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.5562    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -1.0658    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -2.4325   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -2.9225    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -3.8577    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.6128    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -3.2188    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -2.5071    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -4.7809    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -5.4455    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -4.5634    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -4.8909    1.5966 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
  5  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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 39  4  1  0
 40 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
M  END


  Mrv1652306071803092D          

 40 44  0  0  0  0            999 V2000
    1.2472   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -0.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -4.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -1.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -2.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -0.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -3.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   -0.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -3.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   -4.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -4.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -4.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097   -2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -3.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929   -4.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -2.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399   -2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957   -3.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -2.2044    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  2  0  0  0  0
 14  3  2  0  0  0  0
 15  2  1  0  0  0  0
 16  1  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 28  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 28 34  1  0  0  0  0
 29 37  1  0  0  0  0
 30 35  1  0  0  0  0
 31 23  1  0  0  0  0
 32 27  1  0  0  0  0
 33 26  1  0  0  0  0
 34 36  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 33  1  0  0  0  0
  7 38  2  0  0  0  0
  8 39  2  0  0  0  0
 11 40  1  0  0  0  0
 10 40  1  0  0  0  0
  9 40  1  0  0  0  0
 13 40  8  0  0  0  0
 12 40  8  0  0  0  0
 14 40  8  0  0  0  0
M  STY  3   1 DAT   2 DAT   3 DAT
M  SAL   1  2  13  40
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 42
M  SAL   2  2  12  40
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 43
M  SAL   3  2  14  40
M  SDT   3 MRV_COORDINATE_BOND_TYPE                              
M  SDD   3     0.0000    0.0000    DR    ALL  0       0  
M  SED   3 44
M  END
> <DATABASE_ID>
HMDB0240270

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H45N6O8.Fe/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;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3

> <INCHI_KEY>
SRMBQCVUAVULDJ-UHFFFAOYSA-N

> <FORMULA>
C25H45FeN6O8

> <MOLECULAR_WEIGHT>
613.505

> <EXACT_MASS>
613.264829579

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.65022278268174

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
1.17

> <ALOGPS_LOGS>
-3.15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.396677015119412

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.792312926586671

> <JCHEM_PKA_STRONGEST_BASIC>
9.605445120061708

> <JCHEM_POLAR_SURFACE_AREA>
224.05

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

$$$$

HMDB0240270
     RDKit          3D
Ferrioxamine B
 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8575   -1.1292   -4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -1.9019   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.2075   -3.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -2.2809   -1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -3.0237   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -2.7715   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.0359   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -1.9269    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801   -1.5430    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   -0.1032    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.7766    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.9169    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4198    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0494    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.3073    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.1239    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.6367   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.9950   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.9732    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    5.2457   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    5.2008   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.3767    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    5.0030   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    4.1333   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    4.5333   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    2.7532   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.1315   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6830   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.1960   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.2150    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -1.3228    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.5647    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.6583    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -3.3402    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -4.5625    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -4.3338    2.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.0676    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.6202   -0.4777 Fe  0  0  0  0  0  3  0  0  0  0  0  0
   -0.2092   -1.9199   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.6849   -1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.2024   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.5928   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0600   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -4.1176   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.7508   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -3.4314   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.7410   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -3.1903    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -3.9790   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.0444   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -2.2592   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911   -1.9896    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.9223    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    0.3111    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -0.4589    3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.2780    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.4939    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5598    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1163   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    3.2991   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.2614    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    3.5122    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    5.3903   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    6.0709    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    6.1273   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    4.3615   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    6.4455    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.7912    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    5.4595    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.0694   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    2.7232   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.6510    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    2.1677   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.5562    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -1.0658    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -2.4325   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -2.9225    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -3.8577    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.6128    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -3.2188    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -2.5071    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -4.7809    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -5.4455    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -4.5634    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -4.8909    1.5966 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
  5  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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 39  4  1  0
 40 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
M  END

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0       2.328  -2.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.018  -7.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.071  -1.418   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.425  -1.698   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.478  -7.749   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       9.841  -2.756   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.454  -5.198   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.097  -8.085   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.700  -6.419   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.071  -4.086   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.965  -1.706   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.090  -4.109   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.780  -6.419   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.531  -1.418   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.780  -9.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.788  -2.779   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.643  -6.279   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      11.405  -8.519   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.309  -3.868   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.320  -9.079   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.369  -1.348   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.841  -0.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.328  -0.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.381  -2.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.708  -9.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.735  -7.742   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.246  -7.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.023  -0.586   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.151  -4.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.168  -9.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.990  -1.356   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.084  -8.543   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.735  -6.202   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.685  -1.356   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.413  -7.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.355  -0.586   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.397  -5.432   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.941  -5.597   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.699  -6.597   0.000  0.00  0.00           O+0
HETATM   40 Fe   UNK     0       6.172  -4.115   0.000  0.00  0.00          Fe+0
CONECT    1    4   12   16                                                  
CONECT    2    5   13   15                                                  
CONECT    3    6   14   22                                                  
CONECT    4    1   11   23                                                  
CONECT    5    2   25    9                                                  
CONECT    6    3   24   10                                                  
CONECT    7   19   17   38                                                  
CONECT    8   20   18   39                                                  
CONECT    9    5   40                                                       
CONECT   10    6   40                                                       
CONECT   11    4   40                                                       
CONECT   12    1   40                                                       
CONECT   13    2   40                                                       
CONECT   14    3   40                                                       
CONECT   15    2   20                                                       
CONECT   16    1   19                                                       
CONECT   17    7   27                                                       
CONECT   18    8   26                                                       
CONECT   19    7   16                                                       
CONECT   20    8   15                                                       
CONECT   21   28                                                            
CONECT   22    3                                                            
CONECT   23    4   31                                                       
CONECT   24    6   29                                                       
CONECT   25    5   30                                                       
CONECT   26   18   33                                                       
CONECT   27   17   32                                                       
CONECT   28   21   34                                                       
CONECT   29   24   37                                                       
CONECT   30   25   35                                                       
CONECT   31   23   36                                                       
CONECT   32   27   35                                                       
CONECT   33   26   37                                                       
CONECT   34   28   36                                                       
CONECT   35   30   32                                                       
CONECT   36   34   31                                                       
CONECT   37   29   33                                                       
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   11   10    9   13                                             
CONECT   40   12   14                                   
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

COMPND    HMDB0240270
HETATM    1  C1  UNL     1      -0.857  -1.129  -4.160  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.789  -1.902  -3.299  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.911  -2.207  -3.790  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.432  -2.281  -1.980  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.303  -3.024  -1.126  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.771  -2.772  -1.392  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.578  -3.036  -0.139  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.577  -1.927   0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.680  -1.543   1.540  1.00  0.00           C  
HETATM   10  N2  UNL     1      -5.792  -0.103   1.614  1.00  0.00           N  
HETATM   11  C8  UNL     1      -4.687   0.777   1.749  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.681   1.917   1.192  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.482   0.420   2.541  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.335   0.049   1.607  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.682   1.307   1.164  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.318   2.124   2.048  1.00  0.00           O  
HETATM   17  N3  UNL     1      -1.449   1.637  -0.181  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.463   2.995  -0.610  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.828   3.973   0.332  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.501   5.246  -0.430  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.883   5.201  -1.035  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.887   5.377   0.061  1.00  0.00           C  
HETATM   23  N4  UNL     1       3.238   5.003  -0.291  1.00  0.00           N  
HETATM   24  C17 UNL     1       3.663   4.133  -1.300  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.573   4.533  -2.116  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.186   2.753  -1.567  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.422   2.131  -0.452  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.744   0.683  -0.362  1.00  0.00           C  
HETATM   29  O5  UNL     1       3.650   0.196  -1.122  1.00  0.00           O  
HETATM   30  N5  UNL     1       2.109  -0.215   0.522  1.00  0.00           N  
HETATM   31  C21 UNL     1       2.831  -1.323   1.139  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.775  -2.565   0.310  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.541  -3.658   1.016  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.987  -3.340   1.248  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.581  -4.563   1.963  1.00  0.00           C  
HETATM   36  N6  UNL     1       6.992  -4.334   2.228  1.00  0.00           N  
HETATM   37  O6  UNL     1       0.787  -0.068   0.825  1.00  0.00           O  
HETATM   38 FE1  UNL     1      -0.204  -0.620  -0.478  1.00  0.00          FE  
HETATM   39  O7  UNL     1      -0.209  -1.920  -1.514  1.00  0.00           O  
HETATM   40  O8  UNL     1      -1.201   0.685  -1.139  1.00  0.00           O  
HETATM   41  H1  UNL     1       0.192  -1.202  -3.806  1.00  0.00           H  
HETATM   42  H2  UNL     1      -0.873  -1.593  -5.183  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.112  -0.060  -4.218  1.00  0.00           H  
HETATM   44  H4  UNL     1      -2.143  -4.118  -1.178  1.00  0.00           H  
HETATM   45  H5  UNL     1      -2.097  -2.751  -0.052  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.142  -3.431  -2.230  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.971  -1.741  -1.714  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.919  -3.190   0.739  1.00  0.00           H  
HETATM   49  H9  UNL     1      -5.140  -3.979  -0.287  1.00  0.00           H  
HETATM   50  H10 UNL     1      -5.295  -1.044  -0.513  1.00  0.00           H  
HETATM   51  H11 UNL     1      -6.601  -2.259  -0.241  1.00  0.00           H  
HETATM   52  H12 UNL     1      -6.591  -1.990   1.998  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.811  -1.922   2.117  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.744   0.311   1.566  1.00  0.00           H  
HETATM   55  H15 UNL     1      -3.652  -0.459   3.194  1.00  0.00           H  
HETATM   56  H16 UNL     1      -3.180   1.278   3.202  1.00  0.00           H  
HETATM   57  H17 UNL     1      -2.710  -0.494   0.732  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.568  -0.560   2.156  1.00  0.00           H  
HETATM   59  H19 UNL     1      -0.993   3.116  -1.607  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.540   3.299  -0.764  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.601   4.261   1.080  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.056   3.512   0.775  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.293   5.390  -1.196  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.498   6.071   0.311  1.00  0.00           H  
HETATM   65  H25 UNL     1       0.951   6.127  -1.681  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.060   4.361  -1.700  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.871   6.445   0.435  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.627   4.791   0.991  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.983   5.459   0.303  1.00  0.00           H  
HETATM   70  H30 UNL     1       4.060   2.069  -1.797  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.597   2.723  -2.526  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.587   2.651   0.514  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.331   2.168  -0.746  1.00  0.00           H  
HETATM   74  H34 UNL     1       2.398  -1.556   2.130  1.00  0.00           H  
HETATM   75  H35 UNL     1       3.893  -1.066   1.308  1.00  0.00           H  
HETATM   76  H36 UNL     1       3.279  -2.433  -0.685  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.740  -2.922   0.141  1.00  0.00           H  
HETATM   78  H38 UNL     1       3.079  -3.858   2.015  1.00  0.00           H  
HETATM   79  H39 UNL     1       3.518  -4.613   0.427  1.00  0.00           H  
HETATM   80  H40 UNL     1       5.538  -3.219   0.315  1.00  0.00           H  
HETATM   81  H41 UNL     1       5.147  -2.507   1.979  1.00  0.00           H  
HETATM   82  H42 UNL     1       5.068  -4.781   2.901  1.00  0.00           H  
HETATM   83  H43 UNL     1       5.515  -5.445   1.283  1.00  0.00           H  
HETATM   84  H44 UNL     1       7.257  -4.563   3.214  1.00  0.00           H  
HETATM   85  H45 UNL     1       7.609  -4.891   1.597  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5   39
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54
CONECT   11   12   12   13
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   69
CONECT   24   25   25   26
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   29   30
CONECT   30   31   37
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35   80   81
CONECT   35   36   82   83
CONECT   36   84   85
CONECT   37   38
CONECT   38   39   40
END

HMDB0240270
     RDKit          3D
Ferrioxamine B
 85 86  0  0  0  0  0  0  0  0999 V2000
   -0.8575   -1.1292   -4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -1.9019   -3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -2.2075   -3.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -2.2809   -1.9798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031   -3.0237   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -2.7715   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780   -3.0359   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -1.9269    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801   -1.5430    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   -0.1032    1.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868    0.7766    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815    1.9169    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.4198    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    0.0494    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824    1.3073    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.1239    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    1.6367   -0.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.9950   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.9732    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    5.2457   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    5.2008   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.3767    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    5.0030   -0.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    4.1333   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    4.5333   -2.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    2.7532   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.1315   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    0.6830   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    0.1960   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.2150    0.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -1.3228    1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -2.5647    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -3.6583    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -3.3402    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -4.5625    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -4.3338    2.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -0.0676    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.6202   -0.4777 Fe  0  0  0  0  0  3  0  0  0  0  0  0
   -0.2092   -1.9199   -1.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    0.6849   -1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -1.2024   -3.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -1.5928   -5.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0600   -4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -4.1176   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.7508   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -3.4314   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.7410   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -3.1903    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1396   -3.9790   -0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.0444   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -2.2592   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911   -1.9896    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110   -1.9223    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    0.3111    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519   -0.4589    3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.2780    3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097   -0.4939    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5598    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    3.1163   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    3.2991   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.2614    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    3.5122    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    5.3903   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981    6.0709    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    6.1273   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    4.3615   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    6.4455    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    4.7912    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    5.4595    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    2.0694   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    2.7232   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.6510    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    2.1677   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.5562    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -1.0658    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -2.4325   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -2.9225    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -3.8577    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -4.6128    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -3.2188    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -2.5071    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -4.7809    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -5.4455    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -4.5634    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094   -4.8909    1.5966 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
  5  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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 30 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 39  4  1  0
 40 17  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ferrioxamine	Kegg
Desferal-iron(III)	Kegg
Ferrioxamine b, monomethanesulfonate salt	HMDB
Ferrioxamine b mesylate	HMDB
Ferrioxamine b, 55fe-labeled	HMDB
Ferroxamine	HMDB

Chemical Formula

C₂₅H₄₅FeN₆O₈

Average Molecular Weight

613.505

Monoisotopic Molecular Weight

613.264829579

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2

InChI Identifier

InChI=1S/C25H45N6O8.Fe/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;/h2-20,26H2,1H3,(H,27,33)(H,28,34);/q-3;+3

InChI Key

SRMBQCVUAVULDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Acetamide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic transition metal salt
Organic salt
Organic zwitterion
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	1.17	ALOGPS
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	224.05 Å²	ChemAxon
Polarizability	61.65 Å³	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	232.388	31661259
AllCCS	[M-H]-	234.372	31661259
AllCCS	[M+H]+	232.4	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	233.3	32859911
AllCCS	[M+Na]+	233.5	32859911
AllCCS	[M-H]-	234.4	32859911
AllCCS	[M+Na-2H]-	236.0	32859911
AllCCS	[M+HCOO]-	237.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferrioxamine B	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4479.2	Standard polar	33892256
Ferrioxamine B	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4949.6	Standard non polar	33892256
Ferrioxamine B	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4765.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ferrioxamine B,1TMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4958.3	Semi standard non polar	33892256
Ferrioxamine B,1TMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4579.3	Standard non polar	33892256
Ferrioxamine B,1TMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	8193.1	Standard polar	33892256
Ferrioxamine B,1TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4827.6	Semi standard non polar	33892256
Ferrioxamine B,1TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4509.9	Standard non polar	33892256
Ferrioxamine B,1TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	8131.4	Standard polar	33892256
Ferrioxamine B,1TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4836.8	Semi standard non polar	33892256
Ferrioxamine B,1TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4511.1	Standard non polar	33892256
Ferrioxamine B,1TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	8127.6	Standard polar	33892256
Ferrioxamine B,2TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4894.4	Semi standard non polar	33892256
Ferrioxamine B,2TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4610.9	Standard non polar	33892256
Ferrioxamine B,2TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	7815.5	Standard polar	33892256
Ferrioxamine B,2TMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4902.8	Semi standard non polar	33892256
Ferrioxamine B,2TMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4611.2	Standard non polar	33892256
Ferrioxamine B,2TMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	7807.0	Standard polar	33892256
Ferrioxamine B,2TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	5014.6	Semi standard non polar	33892256
Ferrioxamine B,2TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	4669.4	Standard non polar	33892256
Ferrioxamine B,2TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	8025.2	Standard polar	33892256
Ferrioxamine B,2TMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4728.2	Semi standard non polar	33892256
Ferrioxamine B,2TMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4533.6	Standard non polar	33892256
Ferrioxamine B,2TMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	7875.2	Standard polar	33892256
Ferrioxamine B,3TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4804.4	Semi standard non polar	33892256
Ferrioxamine B,3TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	4636.4	Standard non polar	33892256
Ferrioxamine B,3TMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C)O[Fe](O1)O2	7386.6	Standard polar	33892256
Ferrioxamine B,3TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	4938.7	Semi standard non polar	33892256
Ferrioxamine B,3TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	4693.7	Standard non polar	33892256
Ferrioxamine B,3TMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	7658.4	Standard polar	33892256
Ferrioxamine B,3TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	4944.8	Semi standard non polar	33892256
Ferrioxamine B,3TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	4694.1	Standard non polar	33892256
Ferrioxamine B,3TMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C)C(=O)CCC(=O)N(CCCCCN([Si](C)(C)C)[Si](C)(C)C)O[Fe](O1)O2	7647.9	Standard polar	33892256
Ferrioxamine B,1TBDMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	5205.8	Semi standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	4761.5	Standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #1	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	8108.3	Standard polar	33892256
Ferrioxamine B,1TBDMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	5024.5	Semi standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4674.6	Standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #2	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	8111.9	Standard polar	33892256
Ferrioxamine B,1TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	5029.2	Semi standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4676.9	Standard non polar	33892256
Ferrioxamine B,1TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	8106.7	Standard polar	33892256
Ferrioxamine B,2TBDMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	5332.6	Semi standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	4945.9	Standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #1	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	7765.8	Standard polar	33892256
Ferrioxamine B,2TBDMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	5339.1	Semi standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	4946.2	Standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #2	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	7754.0	Standard polar	33892256
Ferrioxamine B,2TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	5385.2	Semi standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	5034.0	Standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #3	CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Fe](O1)O2	7973.8	Standard polar	33892256
Ferrioxamine B,2TBDMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	5178.2	Semi standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	4846.0	Standard non polar	33892256
Ferrioxamine B,2TBDMS,isomer #4	CC(=O)N1CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N2CCCCCN([Si](C)(C)C(C)(C)C)C(=O)CCC(=O)N(CCCCCN)O[Fe](O1)O2	7795.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ferrioxamine B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 10V, Positive-QTOF	splash10-03di-1000039000-9a08c3b4b0475f3f94e2	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 20V, Positive-QTOF	splash10-01vt-4000093000-dd4ce26cefdff59b662c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 40V, Positive-QTOF	splash10-052f-9000010000-2d474c6ddd3d5c60c828	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 10V, Negative-QTOF	splash10-03di-0000079000-325f8d68e881dcb024ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 20V, Negative-QTOF	splash10-03ml-2000193000-5800de7b99b53db70363	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 40V, Negative-QTOF	splash10-00c3-9000020000-2818bb4ba0d3340358f3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 10V, Positive-QTOF	splash10-03di-0000009000-34750a966fc7ffa1d317	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 20V, Positive-QTOF	splash10-03di-0000049000-41c4f7c4441992019cbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 40V, Positive-QTOF	splash10-000i-9000210000-5f3368935bd4002c2fbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 10V, Negative-QTOF	splash10-03di-0000009000-b65844bf60c019ab8501	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 20V, Negative-QTOF	splash10-03di-0000049000-c87bb077de569c16f035	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferrioxamine B 40V, Negative-QTOF	splash10-0006-3000191000-168b539d791fa80c7d41	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

110391

KEGG Compound ID

C07597

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123851

PDB ID

0UE

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ferrioxamine B (HMDB0240270)

MOL for HMDB0240270 (Ferrioxamine B)

3D MOL for HMDB0240270 (Ferrioxamine B)

3D SDF for HMDB0240270 (Ferrioxamine B)

3D-SDF for HMDB0240270 (Ferrioxamine B)

PDB for HMDB0240270 (Ferrioxamine B)

3D PDB for HMDB0240270 (Ferrioxamine B)

SMILES for HMDB0240270 (Ferrioxamine B)

INCHI for HMDB0240270 (Ferrioxamine B)

Structure for HMDB0240270 (Ferrioxamine B)

3D Structure for HMDB0240270 (Ferrioxamine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra