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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:56:01 UTC

Update Date

2021-09-23 16:56:01 UTC

HMDB ID

HMDB0302327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Haematin

Description

Based on a literature review a significant number of articles have been published on Haematin.

Structure

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

  Mrv1572004251622022D          

 48 50  0  0  0  0            999 V2000
   -3.8268   -2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    3.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.8166    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -3.2101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5708    3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9810    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    6.2386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    2.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
M  CHG  3  35  -1  40  -1  43   2
M  END

HMDB0302327
     RDKit          3D
Haematin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -6.7722    1.4534    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    2.4144    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.1966    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    3.0016    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    4.2761    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.4188    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.8303    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.6002    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.4260    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.5016   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.4430   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.8897   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -1.3192   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -2.6897   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -3.2465   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6082   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.2983   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.1902   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.0430   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.1311    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2952    0.4567 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.9022   -2.4680   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -2.8362   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.3791   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -4.8411   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -5.4628   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.1695   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -4.5967   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -2.1139   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.2255   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -1.6522   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -2.2815    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -3.2141    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.8310    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.8979   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    3.4323   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    2.8605   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    3.5047   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367    4.6831   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    2.7501   -1.5478 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3481    3.5308    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    4.9564    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4628    0.4275    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299    1.6579    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    3.4435    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    4.2168    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    4.4311    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    5.1459    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    3.4320    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.6590   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -4.3256   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.4559   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.0125   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -1.9179   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -2.9369    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -3.6710   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -5.3731   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -6.5639   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -5.0411    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -5.1857   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.7403   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -5.0584   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -3.2456   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.5567   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.5739   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8611   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7686    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.5197   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    3.1726   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    3.1876    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.7658   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    5.2144    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    5.5601   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.1811    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.2020   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 35 41  2  0
 41 42  1  0
 20  3  1  0
 21  6  1  0
 41  8  1  0
 29 12  1  0
 24 16  2  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
M  CHG  3  21  -1  40  -1  44   2
M  END

  Mrv1572004251622022D          

 48 50  0  0  0  0            999 V2000
   -3.8268   -2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    3.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -1.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7840    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.8166    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5772    0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    0.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -3.2101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5708    3.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -3.9810    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    6.2386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    0.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801    2.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    0.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
M  CHG  3  35  -1  40  -1  43   2
M  END
> <DATABASE_ID>
HMDB0302327

> <DATABASE_NAME>
hmdb

> <SMILES>
O.[Fe++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C=C)C(C)=C-1N5)\C(C)=C4CCC(O)=O)/C(CCC([O-])=O)=C3C)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+2;/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

> <INCHI_KEY>
CODDGSIFXYHHJO-HXFTUNQESA-L

> <FORMULA>
C34H34FeN4O5

> <MOLECULAR_WEIGHT>
634.514

> <EXACT_MASS>
634.187856

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.25147173158862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide hydrate

> <JCHEM_LOGP>
6.84957914632004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182593

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554632

> <JCHEM_POLAR_SURFACE_AREA>
131.89

> <JCHEM_REFRACTIVITY>
175.25900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302327
     RDKit          3D
Haematin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -6.7722    1.4534    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    2.4144    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.1966    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    3.0016    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    4.2761    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.4188    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.8303    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.6002    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.4260    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.5016   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.4430   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.8897   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -1.3192   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -2.6897   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -3.2465   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6082   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.2983   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.1902   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.0430   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.1311    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2952    0.4567 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.9022   -2.4680   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -2.8362   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.3791   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -4.8411   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -5.4628   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.1695   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -4.5967   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -2.1139   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.2255   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -1.6522   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -2.2815    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -3.2141    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.8310    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.8979   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    3.4323   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    2.8605   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    3.5047   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367    4.6831   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    2.7501   -1.5478 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3481    3.5308    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    4.9564    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4628    0.4275    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299    1.6579    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    3.4435    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    4.2168    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    4.4311    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    5.1459    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    3.4320    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.6590   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -4.3256   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.4559   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.0125   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -1.9179   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -2.9369    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -3.6710   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -5.3731   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -6.5639   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -5.0411    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -5.1857   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.7403   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -5.0584   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -3.2456   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.5567   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.5739   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8611   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7686    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.5197   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    3.1726   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    3.1876    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.7658   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    5.2144    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    5.5601   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.1811    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.2020   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 35 41  2  0
 41 42  1  0
 20  3  1  0
 21  6  1  0
 41  8  1  0
 29 12  1  0
 24 16  2  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
M  CHG  3  21  -1  40  -1  44   2
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      -7.143  -4.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.097   6.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.254  -5.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.607   3.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.802  -5.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.697   5.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.609  -2.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.273   5.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.080  -2.869   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.032   3.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.628  -4.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.588   4.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.257  -3.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.115   0.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.269   3.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.535   0.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.044  -3.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.085   2.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.530  -3.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.463   3.979   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.092  -2.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   3.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.560  -2.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.511   2.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.630  -2.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.049  -2.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.417   1.468   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.049   3.256   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.393  -1.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.629   3.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.836  -1.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.758   1.522   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.149  -4.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.110   4.860   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.861  -1.524   0.000  0.00  0.00           N-1
HETATM   36  N   UNK     0      -2.944   1.754   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.309  -1.497   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       0.335   1.728   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       7.121  -3.359   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.697  -5.992   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       6.665   6.296   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.076   3.660   0.000  0.00  0.00           O+0
HETATM   43 Fe   UNK     0       7.245  -7.431   0.000  0.00  0.00          Fe+2
HETATM   44  O   UNK     0      11.645   0.000   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      -1.254  -5.236   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.655   0.002   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.270   5.495   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.075   0.187   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   21                                                       
CONECT    8    2   22                                                       
CONECT    9   11   23                                                       
CONECT   10   12   24                                                       
CONECT   11    9   33                                                       
CONECT   12   10   34                                                       
CONECT   13   25   26   45                                                  
CONECT   14   27   29   46                                                  
CONECT   15   28   30   47                                                  
CONECT   16   31   32   48                                                  
CONECT   17    3   21   25                                                  
CONECT   18    4   22   27                                                  
CONECT   19    5   23   26                                                  
CONECT   20    6   24   28                                                  
CONECT   21    7   17   29                                                  
CONECT   22    8   18   30                                                  
CONECT   23    9   19   31                                                  
CONECT   24   10   20   32                                                  
CONECT   25   13   17   35                                                  
CONECT   26   13   19   37                                                  
CONECT   27   14   18   36                                                  
CONECT   28   15   20   38                                                  
CONECT   29   14   21   35                                                  
CONECT   30   15   22   36                                                  
CONECT   31   16   23   37                                                  
CONECT   32   16   24   38                                                  
CONECT   33   11   39   40                                                  
CONECT   34   12   41   42                                                  
CONECT   35   25   29                                                       
CONECT   36   27   30                                                       
CONECT   37   26   31                                                       
CONECT   38   28   32                                                       
CONECT   39   33                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

COMPND    HMDB0302327
HETATM    1  C1  UNL     1      -6.772   1.453   0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.906   2.414   0.866  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.471   2.197   0.850  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.481   3.002   1.359  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.700   4.276   2.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.229   2.419   1.104  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.954   2.830   1.425  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.223   2.600   0.762  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.612   1.426   0.261  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.831   1.502  -0.317  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.441   0.443  -0.910  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.095  -0.890  -0.889  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.859  -1.319  -0.638  1.00  0.00           N  
HETATM   14  C12 UNL     1       0.787  -2.690  -0.701  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.431  -3.247  -0.464  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.692  -2.608  -0.479  1.00  0.00           C  
HETATM   17  N3  UNL     1      -1.983  -1.298  -0.443  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.318  -1.190  -0.453  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.136  -0.043  -0.408  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.841   1.131   0.286  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.487   1.295   0.457  1.00  0.00           N1-
HETATM   22  C18 UNL     1      -3.902  -2.468  -0.500  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.363  -2.836  -0.564  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.881  -3.379  -0.516  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.001  -4.841  -0.592  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.006  -5.463  -0.069  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.099  -3.169  -1.021  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.476  -4.597  -1.194  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.894  -2.114  -1.137  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.337  -2.225  -1.469  1.00  0.00           C  
HETATM   31  C27 UNL     1       5.247  -1.652  -0.417  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.120  -2.282   0.906  1.00  0.00           C  
HETATM   33  O1  UNL     1       4.318  -3.214   1.137  1.00  0.00           O  
HETATM   34  O2  UNL     1       5.915  -1.831   1.944  1.00  0.00           O  
HETATM   35  C29 UNL     1       2.296   2.898  -0.175  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.593   3.432  -0.687  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.795   2.860  -0.015  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.985   3.505  -0.647  1.00  0.00           C  
HETATM   39  O3  UNL     1       6.337   4.683  -0.398  1.00  0.00           O  
HETATM   40  O4  UNL     1       6.721   2.750  -1.548  1.00  0.00           O1-
HETATM   41  C33 UNL     1       1.348   3.531   0.457  1.00  0.00           C  
HETATM   42  C34 UNL     1       1.407   4.956   0.812  1.00  0.00           C  
HETATM   43  O5  UNL     1      -0.002   0.403  -0.000  1.00  0.00           O  
HETATM   44 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
HETATM   45  H1  UNL     1      -6.463   0.427   0.842  1.00  0.00           H  
HETATM   46  H2  UNL     1      -7.830   1.658   0.870  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.260   3.443   0.884  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.218   4.217   3.079  1.00  0.00           H  
HETATM   49  H5  UNL     1      -4.773   4.431   2.265  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.309   5.146   1.504  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.872   3.432   2.343  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.350   0.659  -1.514  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.371  -4.326  -0.231  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.256  -0.456  -0.425  1.00  0.00           H  
HETATM   55  H11 UNL     1      -5.102   0.013  -0.938  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.862  -1.918  -1.022  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.824  -2.937   0.412  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.460  -3.671  -1.267  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.217  -5.373  -1.104  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.052  -6.564  -0.155  1.00  0.00           H  
HETATM   61  H17 UNL     1      -4.823  -5.041   0.471  1.00  0.00           H  
HETATM   62  H18 UNL     1       1.618  -5.186  -1.591  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.276  -4.740  -1.972  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.880  -5.058  -0.269  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.621  -3.246  -1.745  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.472  -1.557  -2.374  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.076  -0.574  -0.328  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.290  -1.861  -0.786  1.00  0.00           H  
HETATM   69  H25 UNL     1       5.484  -1.769   2.858  1.00  0.00           H  
HETATM   70  H26 UNL     1       3.642   4.520  -0.640  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.672   3.173  -1.784  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.790   3.188   1.069  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.879   1.766  -0.089  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.778   5.214   1.681  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.219   5.560  -0.081  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.463   5.181   1.138  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.790  -0.201   0.000  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.789  -0.202  -0.000  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3   47
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   48   49   50
CONECT    6    7    7   21
CONECT    7    8   51
CONECT    8    9    9   41
CONECT    9   10
CONECT   10   11   11   35
CONECT   11   12   52
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   15   15   27
CONECT   15   16   53
CONECT   16   17   24   24
CONECT   17   18   54
CONECT   18   19   22   22
CONECT   19   20   20   55
CONECT   20   21
CONECT   22   23   24
CONECT   23   56   57   58
CONECT   24   25
CONECT   25   26   26   59
CONECT   26   60   61
CONECT   27   28   29   29
CONECT   28   62   63   64
CONECT   29   30
CONECT   30   31   65   66
CONECT   31   32   67   68
CONECT   32   33   33   34
CONECT   34   69
CONECT   35   36   41   41
CONECT   36   37   70   71
CONECT   37   38   72   73
CONECT   38   39   39   40
CONECT   41   42
CONECT   42   74   75   76
CONECT   43   77   78
END

HMDB0302327
     RDKit          3D
Haematin
 78 80  0  0  0  0  0  0  0  0999 V2000
   -6.7722    1.4534    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    2.4144    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    2.1966    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    3.0016    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    4.2761    2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    2.4188    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.8303    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.6002    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.4260    0.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307    1.5016   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    0.4430   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.8897   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -1.3192   -0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -2.6897   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -3.2465   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -2.6082   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.2983   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -1.1902   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -0.0430   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8406    1.1311    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2952    0.4567 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.9022   -2.4680   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -2.8362   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -3.3791   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -4.8411   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -5.4628   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -3.1695   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -4.5967   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -2.1139   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375   -2.2255   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -1.6522   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -2.2815    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -3.2141    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   -1.8310    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    2.8979   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    3.4323   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952    2.8605   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    3.5047   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3367    4.6831   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    2.7501   -1.5478 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.3481    3.5308    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    4.9564    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4029   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
   -6.4628    0.4275    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299    1.6579    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2602    3.4435    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    4.2168    3.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728    4.4311    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    5.1459    1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    3.4320    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.6590   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -4.3256   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.4559   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.0125   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -1.9179   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -2.9369    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -3.6710   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174   -5.3731   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524   -6.5639   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8229   -5.0411    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182   -5.1857   -1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -4.7403   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -5.0584   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207   -3.2456   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -1.5567   -2.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.5739   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8611   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -1.7686    2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.5197   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    3.1726   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    3.1876    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.7658   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    5.2144    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    5.5601   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.1811    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -0.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -0.2020   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  3
 14 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 10 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 35 41  2  0
 41 42  1  0
 20  3  1  0
 21  6  1  0
 41  8  1  0
 29 12  1  0
 24 16  2  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
 11 52  1  0
 15 53  1  0
 17 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 42 74  1  0
 42 75  1  0
 42 76  1  0
 43 77  1  0
 43 78  1  0
M  CHG  3  21  -1  40  -1  44   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
-Iron(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide hydric acid	HMDB
Λ²-iron(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide hydric acid	HMDB

Chemical Formula

C₃₄H₃₄FeN₄O₅

Average Molecular Weight

634.514

Monoisotopic Molecular Weight

634.187856

IUPAC Name

λ²-iron(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide hydrate

Traditional Name

CAS Registry Number

Not Available

SMILES

O.[Fe++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C=C)C(C)=C-1N5)\C(C)=C4CCC(O)=O)/C(CCC([O-])=O)=C3C)C(C)=C2C=C

InChI Identifier

InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+2;/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

InChI Key

CODDGSIFXYHHJO-HXFTUNQESA-L

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Exogenous (HMDB: HMDB0302327)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.85	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.26 m³·mol⁻¹	ChemAxon
Polarizability	65.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	250.909	32859911
AllCCS	[M+H-H2O]+	249.543	32859911
AllCCS	[M+Na]+	252.499	32859911
AllCCS	[M+NH4]+	252.148	32859911
AllCCS	[M-H]-	242.609	32859911
AllCCS	[M+Na-2H]-	245.447	32859911
AllCCS	[M+HCOO]-	248.701	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Haematin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C(CCC(=O)[O-])=C3C	5157.9	Semi standard non polar	33892256
Haematin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C(CCC(=O)[O-])=C3C	4524.0	Standard non polar	33892256
Haematin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C(CCC(=O)[O-])=C3C	6086.1	Standard polar	33892256
Haematin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C3C	5462.7	Semi standard non polar	33892256
Haematin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C3C	4851.3	Standard non polar	33892256
Haematin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=C(C=C)C(C)=C(C=C1[N-]2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C3C	6048.2	Standard polar	33892256

Spectra

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

25440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Haematin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Haematin (HMDB0302327)

MOL for HMDB0302327 (Haematin)

3D MOL for HMDB0302327 (Haematin)

3D SDF for HMDB0302327 (Haematin)

3D-SDF for HMDB0302327 (Haematin)

PDB for HMDB0302327 (Haematin)

3D PDB for HMDB0302327 (Haematin)

SMILES for HMDB0302327 (Haematin)

INCHI for HMDB0302327 (Haematin)

Structure for HMDB0302327 (Haematin)

3D Structure for HMDB0302327 (Haematin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized