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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

2005-11-16 15:48:42 UTC

Update Date

2020-04-23 20:52:31 UTC

HMDB ID

HMDB0000887

Secondary Accession Numbers

HMDB00887

Metabolite Identification

Common Name

Hemin

Description

Hemin, also known as hemin IX or protohemin, belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. Hemin is a drug which is used in the management of porphyria attacks, particularly in acute intermittent porphyria. Hemin is found, on average, in the highest concentration within sea-buckthornberries (Hippophae rhamnoides). Hemin has also been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hemin a potential biomarker for the consumption of these foods. Hemin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Hemin.

Structure

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


  Mrv1652305171801582D          

 44 51  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 43 15  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0000887
     RDKit          3D
Hemin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -2.9981   -2.2047    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -2.1965   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -2.5277   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -2.8192   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.6512   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -1.9749   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -1.1522   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -3.1602   -3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.4088   -2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.6649   -3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.5781   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1992   -1.3683 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1314    0.8401   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.3134    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.1356    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.0202    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.5155    3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -2.9146    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.7682    3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -3.8670    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.5320    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.6693    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.3963    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    1.0688    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.5736    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.0093    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1953    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    2.4559    3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.0994    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.2827    0.1545 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6342   -1.2391   -1.1801 Fe  0  0  0  0  0  5  0  0  0  0  0  0
    2.5980   -1.7805   -2.1303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.6155   -1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.4631   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.7200    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.8489    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.1478   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.9565   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.9494   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.7924   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    4.0510   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.6882   -4.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    5.5128   -4.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    4.1200   -5.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.1802    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -2.6333    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.9281    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -3.6441   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2539   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -1.2845   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.8802   -3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -0.3929   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.3866   -3.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.7482    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.6210    4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -2.1312    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.4931    3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -4.7563    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -4.5598    5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.9692    4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9271    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.3283    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.0143    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.8367    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.0838    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7596    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.4245    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.5874    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    2.6844    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.6763   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    4.0142   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    3.0554   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.2187   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    4.0250   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    4.7902   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    4.9778   -4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 31 36  1  0
 13 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 34  2  1  0
 33  9  1  0
 39 11  1  0
 31 12  1  0
 36 15  1  0
 36 21  1  0
 30 23  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 35 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  2  12   1  30   1
M  END


  Mrv1652305171801582D          

 44 51  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 43 15  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000887

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.ClH.Fe/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);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

> <INCHI_KEY>
BTIJJDXEELBZFS-HXFTUNQESA-K

> <FORMULA>
C34H32ClFeN4O4

> <MOLECULAR_WEIGHT>
651.94

> <EXACT_MASS>
651.146150372

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
71.81071063327929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-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(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid

> <ALOGPS_LOGP>
1.58

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_POLAR_SURFACE_AREA>
121.19000000000003

> <JCHEM_REFRACTIVITY>
182.32180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-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(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000887
     RDKit          3D
Hemin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -2.9981   -2.2047    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -2.1965   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -2.5277   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -2.8192   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.6512   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -1.9749   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -1.1522   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -3.1602   -3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.4088   -2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.6649   -3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.5781   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1992   -1.3683 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1314    0.8401   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.3134    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.1356    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.0202    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.5155    3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -2.9146    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.7682    3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -3.8670    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.5320    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.6693    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.3963    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    1.0688    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.5736    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.0093    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1953    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    2.4559    3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.0994    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.2827    0.1545 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6342   -1.2391   -1.1801 Fe  0  0  0  0  0  5  0  0  0  0  0  0
    2.5980   -1.7805   -2.1303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.6155   -1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.4631   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.7200    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.8489    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.1478   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.9565   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.9494   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.7924   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    4.0510   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.6882   -4.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    5.5128   -4.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    4.1200   -5.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.1802    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -2.6333    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.9281    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -3.6441   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2539   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -1.2845   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.8802   -3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -0.3929   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.3866   -3.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.7482    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.6210    4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -2.1312    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.4931    3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -4.7563    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -4.5598    5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.9692    4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9271    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.3283    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.0143    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.8367    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.0838    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7596    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.4245    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.5874    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    2.6844    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.6763   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    4.0142   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    3.0554   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.2187   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    4.0250   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    4.7902   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    4.9778   -4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 31 36  1  0
 13 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 34  2  1  0
 33  9  1  0
 39 11  1  0
 31 12  1  0
 36 15  1  0
 36 21  1  0
 30 23  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 35 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  2  12   1  30   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      -3.078   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.364   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.117   1.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.896   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.364  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.325  -3.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.078  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.857   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.597   1.597   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.597  -1.597   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.558  -1.597   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.779   2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.743   4.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.087  -5.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.574  -5.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.126  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.613  -5.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.460  -7.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.973  -7.192   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.884  -8.281   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.923  -8.281   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.012  -7.192   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.499  -7.590   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   43 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM   44 Cl   UNK     0       0.000   1.540   0.000  0.00  0.00          Cl+0
CONECT    1   42   16   12                                                  
CONECT    2    3   42   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13   18                                                  
CONECT    5    6   13   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6   14   20                                                  
CONECT    8    9   33   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   15   30                                                  
CONECT   11   12   15   22                                                  
CONECT   12    1   11                                                       
CONECT   13    4    5   43                                                  
CONECT   14    7    8   43                                                  
CONECT   15   10   11   43                                                  
CONECT   16    1   24   17                                                  
CONECT   17   16                                                            
CONECT   18    4   27   19                                                  
CONECT   19   18                                                            
CONECT   20    7   33   21                                                  
CONECT   21   20                                                            
CONECT   22   11   30   23                                                  
CONECT   23   22                                                            
CONECT   24    2   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    5   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   10   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   37                                                       
CONECT   33    8   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40                                                       
CONECT   36   37                                                            
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42    1    2   43                                                  
CONECT   43   13   14   15   42                                             
CONECT   43   44                                        
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

COMPND    HMDB0000887
HETATM    1  C1  UNL     1      -2.998  -2.205   0.753  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.996  -2.196  -0.266  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.789  -2.528  -1.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.064  -2.819  -2.420  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.936  -1.651  -2.628  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.201  -1.975  -3.340  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.315  -1.152  -3.223  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.456  -3.160  -3.710  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.086  -1.409  -2.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.581  -0.665  -3.176  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.091   0.578  -2.436  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.548   0.199  -1.368  1.00  0.00           N1+
HETATM   13  C10 UNL     1      -0.131   0.840  -0.225  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.159   0.313   1.046  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.578  -1.136   1.486  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.481  -2.020   2.590  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.046  -1.516   3.895  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.569  -2.915   2.282  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.204  -3.768   3.200  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.708  -3.867   4.436  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.297  -2.532   1.118  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.658  -1.669   0.856  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.258  -0.396   1.126  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.114   1.069   1.356  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.173   1.574   2.293  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.794   1.009   2.097  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.215   2.195   2.559  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.220   2.456   3.245  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.121   0.099   1.051  1.00  0.00           C  
HETATM   30  N2  UNL     1       2.090  -0.283   0.155  1.00  0.00           N1+
HETATM   31 FE1  UNL     1       1.634  -1.239  -1.180  1.00  0.00          FE  
HETATM   32 CL1  UNL     1       2.598  -1.781  -2.130  1.00  0.00          CL  
HETATM   33  N3  UNL     1      -0.046  -1.615  -1.243  1.00  0.00           N  
HETATM   34  C27 UNL     1      -0.794  -1.463  -0.050  1.00  0.00           C  
HETATM   35  C28 UNL     1      -0.284  -0.720   0.865  1.00  0.00           C  
HETATM   36  N4  UNL     1       1.348  -1.849   0.505  1.00  0.00           N  
HETATM   37  C29 UNL     1      -0.573   2.148  -0.759  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.487   2.957  -0.000  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.425   1.949  -2.087  1.00  0.00           C  
HETATM   40  C32 UNL     1      -0.873   2.792  -3.130  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.565   4.051  -2.839  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.885   4.688  -4.174  1.00  0.00           C  
HETATM   43  O3  UNL     1      -3.020   5.513  -4.274  1.00  0.00           O  
HETATM   44  O4  UNL     1      -1.553   4.120  -5.240  1.00  0.00           O  
HETATM   45  H1  UNL     1      -3.121  -1.180   1.148  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.871  -2.633   0.315  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.629  -2.928   1.508  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.464  -3.644  -1.854  1.00  0.00           H  
HETATM   49  H5  UNL     1      -2.681  -3.254  -3.387  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.258  -1.284  -1.608  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.447  -0.880  -3.208  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.412  -0.393  -2.562  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.374  -0.387  -3.898  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.906   0.748   1.752  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.866  -1.621   4.599  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.827  -2.131   4.126  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.259  -0.493   3.884  1.00  0.00           H  
HETATM   58  H14 UNL     1       2.459  -4.756   2.753  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.292  -4.560   5.056  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.614  -3.969   4.430  1.00  0.00           H  
HETATM   61  H17 UNL     1       4.436  -1.927   1.677  1.00  0.00           H  
HETATM   62  H18 UNL     1       4.683   2.328   1.654  1.00  0.00           H  
HETATM   63  H19 UNL     1       3.742   2.014   3.195  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.889   0.837   2.575  1.00  0.00           H  
HETATM   65  H21 UNL     1       1.484   3.084   1.866  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.456   1.760   3.660  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.247   3.425   3.776  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.091  -0.587   1.741  1.00  0.00           H  
HETATM   69  H25 UNL     1      -1.480   2.684   1.054  1.00  0.00           H  
HETATM   70  H26 UNL     1      -2.479   2.676  -0.400  1.00  0.00           H  
HETATM   71  H27 UNL     1      -1.320   4.014  -0.208  1.00  0.00           H  
HETATM   72  H28 UNL     1       0.064   3.055  -3.724  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.461   2.219  -3.902  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.486   4.025  -2.271  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.865   4.790  -2.378  1.00  0.00           H  
HETATM   76  H32 UNL     1      -3.894   4.978  -4.365  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   34
CONECT    3    4    9
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    8    8
CONECT    7   52
CONECT    9   10   10   33
CONECT   10   11   53
CONECT   11   12   12   39
CONECT   12   13   31
CONECT   13   14   14   37
CONECT   14   15   54
CONECT   15   16   16   36
CONECT   16   17   18
CONECT   17   55   56   57
CONECT   18   19   21   21
CONECT   19   20   20   58
CONECT   20   59   60
CONECT   21   22   36
CONECT   22   23   23   61
CONECT   23   24   30
CONECT   24   25   26   26
CONECT   25   62   63   64
CONECT   26   27   29
CONECT   27   28   28   65
CONECT   28   66   67
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   33   36
CONECT   33   34
CONECT   34   35   35
CONECT   35   68
CONECT   37   38   39   39
CONECT   38   69   70   71
CONECT   39   40
CONECT   40   41   72   73
CONECT   41   42   74   75
CONECT   42   43   44   44
CONECT   43   76
END

HMDB0000887
     RDKit          3D
Hemin
 76 83  0  0  0  0  0  0  0  0999 V2000
   -2.9981   -2.2047    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960   -2.1965   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -2.5277   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644   -2.8192   -2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -1.6512   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -1.9749   -3.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3146   -1.1522   -3.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -3.1602   -3.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863   -1.4088   -2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.6649   -3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.5781   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    0.1992   -1.3683 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1314    0.8401   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    0.3134    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -1.1356    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815   -2.0202    2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -1.5155    3.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -2.9146    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -3.7682    3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -3.8670    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.5320    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -1.6693    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -0.3963    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    1.0688    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.5736    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    1.0093    2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1953    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    2.4559    3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    0.0994    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.2827    0.1545 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.6342   -1.2391   -1.1801 Fe  0  0  0  0  0  5  0  0  0  0  0  0
    2.5980   -1.7805   -2.1303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.6155   -1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -1.4631   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.7200    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.8489    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.1478   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.9565   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.9494   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    2.7924   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    4.0510   -2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853    4.6882   -4.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    5.5128   -4.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    4.1200   -5.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -1.1802    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -2.6333    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.9281    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -3.6441   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2539   -3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -1.2845   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -0.8802   -3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4122   -0.3929   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740   -0.3866   -3.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.7482    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663   -1.6210    4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -2.1312    4.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.4931    3.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -4.7563    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -4.5598    5.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.9692    4.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.9271    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.3283    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    2.0143    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.8367    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    3.0838    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.7596    3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    3.4245    3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.5874    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801    2.6844    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    2.6763   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    4.0142   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642    3.0554   -3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.2187   -3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    4.0250   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    4.7902   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    4.9778   -4.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  3
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 31 36  1  0
 13 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 34  2  1  0
 33  9  1  0
 39 11  1  0
 31 12  1  0
 36 15  1  0
 36 21  1  0
 30 23  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 10 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 35 68  1  0
 38 69  1  0
 38 70  1  0
 38 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 43 76  1  0
M  CHG  2  12   1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chloro(protoporphyrinato)iron(III)	ChEBI
Chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)	ChEBI
Chlorohemin	ChEBI
Chloroprotoferrihem	ChEBI
Ferriprotoporphyrin IX chloride	ChEBI
Haemin	ChEBI
Hemin chloride	ChEBI
Hemin IX	ChEBI
Hemine	ChEBI
Panhematin	ChEBI
Protohemin	ChEBI
Protohemin IX	ChEBI
Normosang	Kegg
Chloro(protoporphyrinato)iron	HMDB
Chloroprotoferriheme	HMDB
Chloroprotohemin	HMDB
Chloroprotoporphyrin IX iron	HMDB
Ferric hemin	HMDB
Ferriheme	HMDB
Ferriporphyrin chloride	HMDB
Ferriprotoporphyrin	HMDB
Ferriprotoporphyrin IX	HMDB
Hamin	HMDB
Hemin porcine	HMDB
Hemin ultra-pure	HMDB
Iron(III) protoporphyrin chloride	HMDB
Protoferriheme	HMDB
Protohemin chloride	HMDB
Teichmann'S crystals	HMDB

Chemical Formula

C₃₄H₃₂ClFeN₄O₄

Average Molecular Weight

651.94

Monoisotopic Molecular Weight

651.146150372

IUPAC Name

3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-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(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic acid

Traditional Name

CAS Registry Number

16009-13-5

SMILES

CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(Cl)(N2C1=C8)N56)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C34H34N4O4.ClH.Fe/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);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;

InChI Key

BTIJJDXEELBZFS-HXFTUNQESA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metalloporphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Erythrocyte (HMDB: HMDB0000887)

Cellular substructure

Cytoplasm (HMDB: HMDB0000887)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000887)

Source

Exogenous

Exogenous (HMDB: HMDB0000887)

Food

Food (HMDB: HMDB0000887)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Berry

Sea-buckthornberry (FooDB: FOOD00087)

Endogenous

Endogenous (HMDB: HMDB0000887)

Plant

Plant (HMDB: HMDB0000887)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0000887)

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	0.017 g/L	ALOGPS
logP	1.58	ALOGPS
logS	-5.1	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.32 m³·mol⁻¹	ChemAxon
Polarizability	71.81 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]+	242.529	32859911
AllCCS	[M-H]-	223.563	32859911
AllCCS	[M+H]+	242.5	32859911
AllCCS	[M+H-H2O]+	241.5	32859911
AllCCS	[M+NH4]+	243.5	32859911
AllCCS	[M+Na]+	243.7	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	226.0	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2983.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	628.9 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	738.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1329.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	501.6 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	1797.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	489.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	224.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	356.9 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	20.0 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Erythrocyte

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

DB03404

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Hemin

METLIN ID

5845

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

50385

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)

Download (PDF)

General References

Tsiftsoglou AS, Wong W, Wheeler C, Steinberg HN, Robinson SH: Prevention of anthracycline-induced cytotoxicity in hemopoietic cells by hemin. Cancer Res. 1986 Jul;46(7):3436-40. [PubMed:3708575 ]
Wyse JW, Butterfield DA: Interaction of hemin with erythrocyte membranes: alterations in the physical state of the major sialoglycoprotein. Biochim Biophys Acta. 1989 Feb 13;979(1):121-6. [PubMed:2537104 ]
Wu L, Zhang W, Yang H, Xu Q, Yang X: [Determination of blood glucose by chemiluminescent flow-injection analysis with immobilized glucoxidase column]. Hua Xi Yi Ke Da Xue Xue Bao. 2000 Sep;31(3):422-4. [PubMed:12545852 ]
Alter BP, Schofield JM, He LY, Weinberg RS: Effects of hemin on erythropoiesis. Adv Exp Med Biol. 1989;271:95-102. [PubMed:2486293 ]
Hooper WC, Pruckler J, Jackson D, Evatt BL: The synergistic effect of hemin and transforming growth factor-beta on hemoglobin accumulation in HEL erythroleukemia cells. Leuk Res. 1991;15(8):753-8. [PubMed:1895756 ]
Solar I, Muller-Eberhard U, Shviro Y, Shaklai N: Long-term intercalation of residual hemin in erythrocyte membranes distorts the cell. Biochim Biophys Acta. 1991 Feb 11;1062(1):51-8. [PubMed:1998709 ]
Malik Z, Agam G, Djaldetti M: Effect of hemin and Protoporphyrin IX on the protein-synthesizing activity of human granulocytes, lymphocytes and platelets. Acta Haematol. 1979;61(3):138-43. [PubMed:108889 ]
Lu L, Broxmeyer HE: The selective enhancing influence of hemin and products of human erythrocytes on colony formation by human multipotential (CFUGEMM) and erythroid (BFUE) progenitor cells in vitro. Exp Hematol. 1983 Sep;11(8):721-9. [PubMed:6628580 ]
Lakshmi VM, Hsu FF, Zenser TV: Nitric oxide-mediated nitrosation of 2-amino-3,8-dimethylimidazo[4,5-f]quinoxaline potentiated by hemin and myeloperoxidase. Chem Res Toxicol. 2005 Jun;18(6):1038-47. [PubMed:15962939 ]
Zunszain PA, Ghuman J, Komatsu T, Tsuchida E, Curry S: Crystal structural analysis of human serum albumin complexed with hemin and fatty acid. BMC Struct Biol. 2003 Jul 7;3:6. Epub 2003 Jul 7. [PubMed:12846933 ]
Doss M, Bode U: [Thin layer chromatographic separation of porphyrins, hemin and lipids on Silica Gel H plates for the determination of the erythrocyte porphyrins as their methyl esters]. J Chromatogr. 1968 Jun 4;35(2):248-56. [PubMed:4297976 ]
Palma JF, Gao X, Lin CH, Wu S, Solomon WB: Iron protoporphyrin IX (hemin) but not tin or zinc protoporphyrin IX can stimulate gene expression in K562 cells from enhancer elements containing binding sites for NF-E2. Blood. 1994 Aug 15;84(4):1288-97. [PubMed:8049443 ]
Shaklai N, Shviro Y, Rabizadeh E, Kirschner-Zilber I: Accumulation and drainage of hemin in the red cell membrane. Biochim Biophys Acta. 1985 Dec 5;821(2):355-66. [PubMed:4063370 ]

Enzymes

Enzyme Details

1. Eukaryotic translation initiation factor 2-alpha kinase 1

General function:: Involved in protein serine/threonine kinase activity
Specific function:: Mediates down-regulation of protein synthesis in response to various stress conditions by the phosphorylation of EIF2S1 at 'Ser-48' and 'Ser-51'. Protein synthesis is inhibited at the level of initiation
Gene Name:: EIF2AK1
Uniprot ID:: Q9BQI3
Molecular weight:: 71105.9

Showing metabocard for Hemin (HMDB0000887)

MOL for HMDB0000887 (Hemin)

3D MOL for HMDB0000887 (Hemin)

3D SDF for HMDB0000887 (Hemin)

3D-SDF for HMDB0000887 (Hemin)

PDB for HMDB0000887 (Hemin)

3D PDB for HMDB0000887 (Hemin)

SMILES for HMDB0000887 (Hemin)

INCHI for HMDB0000887 (Hemin)

Structure for HMDB0000887 (Hemin)

3D Structure for HMDB0000887 (Hemin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Enzymes