Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-15 14:23:06 UTC

Update Date

2021-09-14 14:59:35 UTC

HMDB ID

HMDB0006901

Secondary Accession Numbers

HMDB0006967
HMDB06901
HMDB06967

Metabolite Identification

Common Name

Heme A

Description

Heme A differs from heme B in that a methyl side chain at ring position 8 is oxidized into a formyl group, and one of the vinyl side chains, at ring position 2, has been replaced by an isoprenoid chain. Like heme B, heme A is often attached to the apoprotein (cytochromes or globins) through a coordination bond between the heme iron and a conserved amino acid side-chain. An example of a metalloprotein that contains heme A is cytochrome c oxidase. Both the formyl group and the isoprenoid side chain are thought to play important roles in conservation of the energy of oxygen reduction by cytochrome c oxidase.(Wikipedia ).

Structure

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


  Mrv1652305171804142D          

 60 67  0  0  0  0            999 V2000
   -6.7516   -9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8471   -8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -8.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -7.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718   -6.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -5.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 49  1  0  0  0  0
 30 49  1  0  0  0  0
 48 50  2  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 52 55  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  2  29   1  45   1
M  END

HMDB0006901
     RDKit          3D
Heme A
116123  0  0  0  0  0  0  0  0999 V2000
   -3.8340    5.4310    4.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    4.8812    3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    3.8935    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    3.4664    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    3.8930    3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5344    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    1.7610    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.9497   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.7496   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    0.6897   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    0.2395    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0592   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.5681   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -2.1521   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -2.7582    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.8372   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -3.4056    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -2.6415    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -2.4483    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -1.2219    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.0903    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.9077    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134   -2.0440   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758   -1.5072   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -1.3210   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -0.7782   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -1.5392    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.7528   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.6375   -3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.9353   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.0447   -0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.3401   -0.2228 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -4.8264    1.2271    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.0947    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    1.7438    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    2.4482    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651    0.6336    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2707   -0.1038    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3900   -0.8897    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.9405    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -3.1017    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.5751    3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.3788    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556   -0.3686   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.1612   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.5878   -1.6438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5054    0.5646   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.7289   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.1942   -3.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.4110   -5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -0.8966   -6.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.6342   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.5537   -3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262   -0.8555   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7974   -1.7880   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.0214   -4.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -1.2718   -4.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    3.0621    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    3.1776    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.3919    0.9502 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8349    5.3140    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    6.1812    5.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    5.2276    4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    4.9052    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    3.1644    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    3.9468    4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.6904    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7738   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.7022    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.3861   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.0140   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -2.0606   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.7083   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -2.0675    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -3.5278   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -3.3642   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.8953   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -4.4261    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -3.4890    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -1.7138    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -3.2843    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -3.2688    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    0.2298    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    0.8181    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -0.3621    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -0.0684    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.4571   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -2.8224   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -2.3714    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -1.2614   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0518    0.2679   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807   -0.9856   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892   -1.3322   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994   -0.7058    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -1.4070    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -2.5374    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5241   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.7529   -4.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.3308   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    3.4853    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938    1.9152    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    2.5064    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4105   -0.7476    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627    0.6941    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3849   -1.3834    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.2798    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -0.9611    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.0670   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.7262   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.0499   -5.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825   -2.0987   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -2.3492   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.0295   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584   -0.3878   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5461   -1.3754   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    3.7281    2.7571 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  2  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
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 49 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 34 58  2  0
 58 59  1  0
 59 60  2  0
 59  3  1  0
 60  6  1  0
 31  8  1  0
 46 32  1  0
 48 30  1  0
 60 32  1  0
 43 33  1  0
 52 45  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  5 64  1  0
  5 65  1  0
  5 66  1  0
  7 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 16 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 21 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 29 97  1  0
 29 98  1  0
 29 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 42107  1  0
 44108  1  0
 48109  1  0
 50110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 57115  1  0
 58116  1  0
M  CHG  2  46   1  60   1
M  END


  Mrv1652305171804142D          

 60 67  0  0  0  0            999 V2000
   -6.7516   -9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8471   -8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6045   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1852   -8.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -7.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188   -7.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -6.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4718   -6.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -5.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -3.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391   -3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 20 49  1  0  0  0  0
 30 49  1  0  0  0  0
 48 50  2  0  0  0  0
 19 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 52 55  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  CHG  2  29   1  45   1
M  END
> <DATABASE_ID>
HMDB0006901

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;

> <INCHI_KEY>
RRJCKGQQRUXGQR-ONCSLILDSA-L

> <FORMULA>
C49H56FeN4O6

> <MOLECULAR_WEIGHT>
852.837

> <EXACT_MASS>
852.354927677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
100.19878062592451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
4.584151617056509

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8155641716420643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2038280657546654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.051362726899786

> <JCHEM_POLAR_SURFACE_AREA>
129.52

> <JCHEM_REFRACTIVITY>
244.19140000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006901
     RDKit          3D
Heme A
116123  0  0  0  0  0  0  0  0999 V2000
   -3.8340    5.4310    4.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    4.8812    3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    3.8935    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    3.4664    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    3.8930    3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5344    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    1.7610    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.9497   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.7496   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    0.6897   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    0.2395    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0592   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.5681   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -2.1521   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -2.7582    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.8372   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -3.4056    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -2.6415    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -2.4483    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -1.2219    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.0903    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.9077    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134   -2.0440   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758   -1.5072   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -1.3210   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -0.7782   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -1.5392    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.7528   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.6375   -3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.9353   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.0447   -0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.3401   -0.2228 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -4.8264    1.2271    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.0947    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    1.7438    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    2.4482    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651    0.6336    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2707   -0.1038    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3900   -0.8897    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.9405    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -3.1017    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.5751    3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.3788    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556   -0.3686   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.1612   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.5878   -1.6438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5054    0.5646   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.7289   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.1942   -3.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.4110   -5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -0.8966   -6.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.6342   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.5537   -3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262   -0.8555   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7974   -1.7880   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.0214   -4.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -1.2718   -4.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    3.0621    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    3.1776    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.3919    0.9502 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8349    5.3140    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    6.1812    5.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    5.2276    4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    4.9052    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    3.1644    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    3.9468    4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.6904    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7738   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.7022    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.3861   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.0140   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -2.0606   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.7083   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -2.0675    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -3.5278   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -3.3642   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.8953   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -4.4261    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -3.4890    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -1.7138    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -3.2843    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -3.2688    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    0.2298    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    0.8181    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -0.3621    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -0.0684    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.4571   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -2.8224   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -2.3714    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -1.2614   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0518    0.2679   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807   -0.9856   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892   -1.3322   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994   -0.7058    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -1.4070    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -2.5374    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5241   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.7529   -4.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.3308   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    3.4853    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938    1.9152    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    2.5064    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4105   -0.7476    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627    0.6941    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3849   -1.3834    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.2798    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -0.9611    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.0670   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.7262   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.0499   -5.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825   -2.0987   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -2.3492   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.0295   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584   -0.3878   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5461   -1.3754   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    3.7281    2.7571 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  2  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
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 49 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 34 58  2  0
 58 59  1  0
 59 60  2  0
 59  3  1  0
 60  6  1  0
 31  8  1  0
 46 32  1  0
 48 30  1  0
 60 32  1  0
 43 33  1  0
 52 45  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  5 64  1  0
  5 65  1  0
  5 66  1  0
  7 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 16 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 21 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 29 97  1  0
 29 98  1  0
 29 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 42107  1  0
 44108  1  0
 48109  1  0
 50110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 57115  1  0
 58116  1  0
M  CHG  2  46   1  60   1
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0     -12.603 -18.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.781 -16.758   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.195 -16.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.546 -15.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.724 -14.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.488 -13.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.667 -11.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.081 -11.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.431 -10.941   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.610  -9.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.374  -8.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.553  -6.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.966  -6.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.317  -6.043   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.495  -4.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.260  -3.594   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.846  -4.205   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.668  -5.734   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.610  -3.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.065  -3.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.639  -5.256   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.210  -5.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.332  -7.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.560  -8.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.800  -7.227   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.691  -8.483   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.224  -8.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.341  -5.681   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.027  -4.831   0.000  0.00  0.00           N+1
HETATM   30 Fe   UNK     0       1.056  -2.561   0.000  0.00  0.00          Fe+0
HETATM   31  N   UNK     0       3.346  -2.590   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.196  -3.749   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.771  -5.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.742  -3.285   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.977  -4.205   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.742  -1.817   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.991  -0.917   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.836   0.616   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.085   1.516   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.490   0.884   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.930   3.048   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.235  -1.314   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.809   0.115   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.341   0.579   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.066  -0.232   0.000  0.00  0.00           N+1
HETATM   46  C   UNK     0      -0.171   0.618   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.678   0.115   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.103  -1.315   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -1.214  -2.590   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -3.610  -1.817   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.860  -0.916   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.293   2.009   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.608   3.258   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.024   4.663   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.839   2.009   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.729   3.266   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.262   3.123   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.153   4.379   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.510   5.779   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.686   4.236   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   50                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   33                                                  
CONECT   29   28   22   30                                                  
CONECT   30   29   31   45   49                                             
CONECT   31   30   32   42                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   31   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44   30   46                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   20   30                                                  
CONECT   50   48   19   51                                                  
CONECT   51   50                                                            
CONECT   52   46   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   44   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

COMPND    HMDB0006901
HETATM    1  C1  UNL     1      -3.834   5.431   4.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.753   4.881   3.765  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.444   3.894   2.747  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.248   3.466   2.499  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.025   3.893   3.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.306   2.534   1.392  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.299   1.761   1.047  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.573   0.950  -0.192  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.555   0.750  -1.009  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.968   0.690  -0.614  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.115   0.240   0.703  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.872  -0.059  -1.466  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.645  -1.568  -1.564  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.852  -2.152  -0.177  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.005  -2.758   0.038  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.997  -2.837  -1.061  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.294  -3.406   1.345  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.393  -2.642   2.101  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.622  -2.448   1.339  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.990  -1.222   0.912  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.090  -0.090   1.256  1.00  0.00           C  
HETATM   22  C21 UNL     1       8.191  -0.908   0.133  1.00  0.00           C  
HETATM   23  C22 UNL     1       9.113  -2.044  -0.132  1.00  0.00           C  
HETATM   24  C23 UNL     1      10.176  -1.507  -1.053  1.00  0.00           C  
HETATM   25  C24 UNL     1      11.420  -1.321  -0.704  1.00  0.00           C  
HETATM   26  C25 UNL     1      12.333  -0.778  -1.796  1.00  0.00           C  
HETATM   27  C26 UNL     1      11.985  -1.539   0.654  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.046   0.753  -2.251  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.818   0.637  -3.539  1.00  0.00           C  
HETATM   30  C29 UNL     1      -1.355   0.935  -2.133  1.00  0.00           C  
HETATM   31  N1  UNL     1      -1.723   1.045  -0.819  1.00  0.00           N  
HETATM   32 FE1  UNL     1      -3.305   1.340  -0.223  1.00  0.00          FE  
HETATM   33  N2  UNL     1      -4.826   1.227   0.545  1.00  0.00           N  
HETATM   34  C30 UNL     1      -5.341   2.095   1.462  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.635   1.744   1.856  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.504   2.448   2.859  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.965   0.634   1.178  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.271  -0.104   1.299  1.00  0.00           C  
HETATM   39  C35 UNL     1      -8.390  -0.890   2.556  1.00  0.00           C  
HETATM   40  C36 UNL     1      -7.334  -1.940   2.705  1.00  0.00           C  
HETATM   41  O2  UNL     1      -7.458  -3.102   2.246  1.00  0.00           O  
HETATM   42  O3  UNL     1      -6.183  -1.575   3.387  1.00  0.00           O  
HETATM   43  C37 UNL     1      -5.856   0.379   0.405  1.00  0.00           C  
HETATM   44  C38 UNL     1      -6.056  -0.369  -0.707  1.00  0.00           C  
HETATM   45  C39 UNL     1      -5.043  -0.161  -1.709  1.00  0.00           C  
HETATM   46  N3  UNL     1      -3.968   0.588  -1.644  1.00  0.00           N1+
HETATM   47  C40 UNL     1      -3.505   0.565  -2.975  1.00  0.00           C  
HETATM   48  C41 UNL     1      -2.199   0.729  -3.264  1.00  0.00           C  
HETATM   49  C42 UNL     1      -4.391  -0.194  -3.847  1.00  0.00           C  
HETATM   50  C43 UNL     1      -4.216  -0.411  -5.338  1.00  0.00           C  
HETATM   51  O4  UNL     1      -5.034  -0.897  -6.023  1.00  0.00           O  
HETATM   52  C44 UNL     1      -5.302  -0.634  -3.100  1.00  0.00           C  
HETATM   53  C45 UNL     1      -6.422  -1.554  -3.506  1.00  0.00           C  
HETATM   54  C46 UNL     1      -7.726  -0.855  -3.602  1.00  0.00           C  
HETATM   55  C47 UNL     1      -8.797  -1.788  -3.988  1.00  0.00           C  
HETATM   56  O5  UNL     1      -8.622  -3.021  -4.131  1.00  0.00           O  
HETATM   57  O6  UNL     1     -10.068  -1.272  -4.205  1.00  0.00           O  
HETATM   58  C48 UNL     1      -4.718   3.062   2.084  1.00  0.00           C  
HETATM   59  C49 UNL     1      -3.292   3.178   1.775  1.00  0.00           C  
HETATM   60  N4  UNL     1      -2.691   2.392   0.950  1.00  0.00           N1+
HETATM   61  H1  UNL     1      -4.835   5.314   3.835  1.00  0.00           H  
HETATM   62  H2  UNL     1      -3.784   6.181   5.007  1.00  0.00           H  
HETATM   63  H3  UNL     1      -1.825   5.228   4.316  1.00  0.00           H  
HETATM   64  H4  UNL     1       0.309   4.905   2.846  1.00  0.00           H  
HETATM   65  H5  UNL     1       0.835   3.164   3.088  1.00  0.00           H  
HETATM   66  H6  UNL     1      -0.260   3.947   4.259  1.00  0.00           H  
HETATM   67  H7  UNL     1       0.611   1.690   1.611  1.00  0.00           H  
HETATM   68  H8  UNL     1       2.309   1.774  -0.600  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.867   0.702   1.152  1.00  0.00           H  
HETATM   70  H10 UNL     1       3.117   0.386  -2.451  1.00  0.00           H  
HETATM   71  H11 UNL     1       3.897  -0.014  -0.934  1.00  0.00           H  
HETATM   72  H12 UNL     1       3.284  -2.061  -2.277  1.00  0.00           H  
HETATM   73  H13 UNL     1       1.590  -1.708  -1.842  1.00  0.00           H  
HETATM   74  H14 UNL     1       2.086  -2.067   0.569  1.00  0.00           H  
HETATM   75  H15 UNL     1       4.543  -3.528  -1.854  1.00  0.00           H  
HETATM   76  H16 UNL     1       5.916  -3.364  -0.773  1.00  0.00           H  
HETATM   77  H17 UNL     1       5.162  -1.895  -1.587  1.00  0.00           H  
HETATM   78  H18 UNL     1       4.725  -4.426   1.209  1.00  0.00           H  
HETATM   79  H19 UNL     1       3.367  -3.489   1.941  1.00  0.00           H  
HETATM   80  H20 UNL     1       5.020  -1.714   2.564  1.00  0.00           H  
HETATM   81  H21 UNL     1       5.690  -3.284   3.004  1.00  0.00           H  
HETATM   82  H22 UNL     1       7.282  -3.269   1.106  1.00  0.00           H  
HETATM   83  H23 UNL     1       6.276   0.230   2.307  1.00  0.00           H  
HETATM   84  H24 UNL     1       6.322   0.818   0.636  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.049  -0.362   1.119  1.00  0.00           H  
HETATM   86  H26 UNL     1       8.797  -0.068   0.589  1.00  0.00           H  
HETATM   87  H27 UNL     1       7.832  -0.457  -0.865  1.00  0.00           H  
HETATM   88  H28 UNL     1       8.571  -2.822  -0.691  1.00  0.00           H  
HETATM   89  H29 UNL     1       9.583  -2.371   0.791  1.00  0.00           H  
HETATM   90  H30 UNL     1       9.836  -1.261  -2.067  1.00  0.00           H  
HETATM   91  H31 UNL     1      12.052   0.268  -1.941  1.00  0.00           H  
HETATM   92  H32 UNL     1      13.381  -0.986  -1.572  1.00  0.00           H  
HETATM   93  H33 UNL     1      12.089  -1.332  -2.744  1.00  0.00           H  
HETATM   94  H34 UNL     1      11.599  -0.706   1.293  1.00  0.00           H  
HETATM   95  H35 UNL     1      13.098  -1.407   0.576  1.00  0.00           H  
HETATM   96  H36 UNL     1      11.724  -2.537   0.993  1.00  0.00           H  
HETATM   97  H37 UNL     1       1.490   1.524  -3.682  1.00  0.00           H  
HETATM   98  H38 UNL     1       0.093   0.753  -4.407  1.00  0.00           H  
HETATM   99  H39 UNL     1       1.268  -0.331  -3.697  1.00  0.00           H  
HETATM  100  H40 UNL     1      -7.182   3.485   3.034  1.00  0.00           H  
HETATM  101  H41 UNL     1      -7.494   1.915   3.826  1.00  0.00           H  
HETATM  102  H42 UNL     1      -8.530   2.506   2.397  1.00  0.00           H  
HETATM  103  H43 UNL     1      -8.411  -0.748   0.421  1.00  0.00           H  
HETATM  104  H44 UNL     1      -9.063   0.694   1.305  1.00  0.00           H  
HETATM  105  H45 UNL     1      -9.385  -1.383   2.532  1.00  0.00           H  
HETATM  106  H46 UNL     1      -8.397  -0.280   3.480  1.00  0.00           H  
HETATM  107  H47 UNL     1      -6.281  -0.961   4.176  1.00  0.00           H  
HETATM  108  H48 UNL     1      -6.867  -1.067  -0.791  1.00  0.00           H  
HETATM  109  H49 UNL     1      -1.864   0.726  -4.310  1.00  0.00           H  
HETATM  110  H50 UNL     1      -3.198  -0.050  -5.605  1.00  0.00           H  
HETATM  111  H51 UNL     1      -6.082  -2.099  -4.372  1.00  0.00           H  
HETATM  112  H52 UNL     1      -6.538  -2.349  -2.695  1.00  0.00           H  
HETATM  113  H53 UNL     1      -7.685   0.030  -4.289  1.00  0.00           H  
HETATM  114  H54 UNL     1      -8.058  -0.388  -2.625  1.00  0.00           H  
HETATM  115  H55 UNL     1     -10.546  -1.375  -5.106  1.00  0.00           H  
HETATM  116  H56 UNL     1      -5.234   3.728   2.757  1.00  0.00           H  
CONECT    1    2    2   61   62
CONECT    2    3   63
CONECT    3    4    4   59
CONECT    4    5    6
CONECT    5   64   65   66
CONECT    6    7    7   60
CONECT    7    8   67
CONECT    8    9    9   31
CONECT    9   10   28
CONECT   10   11   12   68
CONECT   11   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   74
CONECT   15   16   17
CONECT   16   75   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   20   82
CONECT   20   21   22
CONECT   21   83   84   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   25   90
CONECT   25   26   27
CONECT   26   91   92   93
CONECT   27   94   95   96
CONECT   28   29   30   30
CONECT   29   97   98   99
CONECT   30   31   48
CONECT   31   32
CONECT   32   33   46   60
CONECT   33   34   43
CONECT   34   35   58   58
CONECT   35   36   37   37
CONECT   36  100  101  102
CONECT   37   38   43
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40   41   41   42
CONECT   42  107
CONECT   43   44   44
CONECT   44   45  108
CONECT   45   46   46   52
CONECT   46   47
CONECT   47   48   48   49
CONECT   48  109
CONECT   49   50   52   52
CONECT   50   51   51  110
CONECT   52   53
CONECT   53   54  111  112
CONECT   54   55  113  114
CONECT   55   56   56   57
CONECT   57  115
CONECT   58   59  116
CONECT   59   60   60
END

HMDB0006901
     RDKit          3D
Heme A
116123  0  0  0  0  0  0  0  0999 V2000
   -3.8340    5.4310    4.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    4.8812    3.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    3.8935    2.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    3.4664    2.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    3.8930    3.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.5344    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    1.7610    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    0.9497   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.7496   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    0.6897   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    0.2395    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0592   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -1.5681   -1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -2.1521   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051   -2.7582    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.8372   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -3.4056    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3928   -2.6415    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -2.4483    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9902   -1.2219    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.0903    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -0.9077    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134   -2.0440   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758   -1.5072   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -1.3210   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331   -0.7782   -1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   -1.5392    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.7528   -2.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    0.6375   -3.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    0.9353   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233    1.0447   -0.8190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    1.3401   -0.2228 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -4.8264    1.2271    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    2.0947    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6350    1.7438    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5035    2.4482    2.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9651    0.6336    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2707   -0.1038    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3900   -0.8897    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3340   -1.9405    2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4585   -3.1017    2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.5751    3.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    0.3788    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0556   -0.3686   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.1612   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9683    0.5878   -1.6438 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5054    0.5646   -2.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.7289   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -0.1942   -3.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.4110   -5.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -0.8966   -6.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.6342   -3.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224   -1.5537   -3.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262   -0.8555   -3.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7974   -1.7880   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -3.0214   -4.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0685   -1.2718   -4.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    3.0621    2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2923    3.1776    1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.3919    0.9502 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.8349    5.3140    3.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    6.1812    5.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    5.2276    4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    4.9052    2.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    3.1644    3.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    3.9468    4.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.6904    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.7738   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    0.7022    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    0.3861   -2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -0.0140   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -2.0606   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -1.7083   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -2.0675    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -3.5278   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9164   -3.3642   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -1.8953   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -4.4261    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -3.4890    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -1.7138    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -3.2843    3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -3.2688    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2761    0.2298    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3217    0.8181    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -0.3621    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965   -0.0684    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.4571   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -2.8224   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -2.3714    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -1.2614   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0518    0.2679   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807   -0.9856   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892   -1.3322   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994   -0.7058    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977   -1.4070    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237   -2.5374    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5241   -3.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.7529   -4.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -0.3308   -3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1821    3.4853    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938    1.9152    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5296    2.5064    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4105   -0.7476    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0627    0.6941    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3849   -1.3834    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.2798    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808   -0.9611    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8669   -1.0670   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641    0.7262   -4.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.0499   -5.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825   -2.0987   -4.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -2.3492   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.0295   -4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0584   -0.3878   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5461   -1.3754   -5.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    3.7281    2.7571 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  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  9 28  1  0
 28 29  1  0
 28 30  2  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
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 49 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 34 58  2  0
 58 59  1  0
 59 60  2  0
 59  3  1  0
 60  6  1  0
 31  8  1  0
 46 32  1  0
 48 30  1  0
 60 32  1  0
 43 33  1  0
 52 45  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  5 64  1  0
  5 65  1  0
  5 66  1  0
  7 67  1  0
 10 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 16 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 21 83  1  0
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 27 96  1  0
 29 97  1  0
 29 98  1  0
 29 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 42107  1  0
 44108  1  0
 48109  1  0
 50110  1  0
 53111  1  0
 53112  1  0
 54113  1  0
 54114  1  0
 57115  1  0
 58116  1  0
M  CHG  2  46   1  60   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(SP-4-2)[7-Ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappan21,kappan22,kappan23,kappan24]-ferrate(2-)	HMDB
[SP-4-2-(e,e)]-[7-Ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-ferrate(2-)	HMDB

Chemical Formula

C₄₉H₅₆FeN₄O₆

Average Molecular Weight

852.837

Monoisotopic Molecular Weight

852.354927677

IUPAC Name

4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

Traditional Name

CAS Registry Number

57560-10-8

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O

InChI Identifier

InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;

InChI Key

RRJCKGQQRUXGQR-ONCSLILDSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.00018 g/L	ALOGPS
logP	2.16	ALOGPS
logP	4.58	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.52 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	244.19 m³·mol⁻¹	ChemAxon
Polarizability	100.2 Å³	ChemAxon
Number of Rings	8	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]+	281.5	32859911
AllCCS	[M+H-H2O]+	280.8	32859911
AllCCS	[M+NH4]+	282.2	32859911
AllCCS	[M+Na]+	282.3	32859911
AllCCS	[M-H]-	300.7	32859911
AllCCS	[M+Na-2H]-	306.5	32859911
AllCCS	[M+HCOO]-	312.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4548.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	312.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	153.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	873.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	922.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1933.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	804.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1988.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	659.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	172.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heme A	CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O	9522.3	Standard polar	33892256
Heme A	CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O	4360.9	Standard non polar	33892256
Heme A	CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C2C=C3C(C)=C(C=C)C4=[N+]3[Fe]35N6C(=C4)C(C)=C(CCC(O)=O)C6=CC4=[N+]3C(=CC(N25)=C1C)C(C=O)=C4CCC(O)=O	6185.7	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Porphyrin Metabolism
Acute Intermittent Porphyria		Not Available
Porphyria Variegata (PV)		Not Available
Congenital Erythropoietic Porphyria (CEP) or Gunther Disease		Not Available
Hereditary Coproporphyria (HCP)		Not Available