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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:16:18 UTC

HMDB ID

HMDB0000668

Secondary Accession Numbers

HMDB00668

Metabolite Identification

Common Name

Hematoporphyrin IX

Description

Hematoporphyrin IX, also known as HP or photodyn, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Hematoporphyrin IX has 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 hematoporphyrin IX a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hematoporphyrin IX.

Structure

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


  Mrv1652305231919152D          

 44 48  0  0  0  0            999 V2000
   14.7134   -7.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118   -3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4258   -6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1083   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0300   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -7.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -7.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -4.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1423   -7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924   -6.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8547   -6.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2198   -2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   -8.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5230   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 17  2  0  0  0  0
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  6 23  1  0  0  0  0
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 23 28  1  0  0  0  0
 23 32  2  0  0  0  0
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 24 31  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
 26 37  1  0  0  0  0
 26 38  2  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
M  END

HMDB0000668
     RDKit          3D
Hematoporphyrin IX
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.5996   -3.5882   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.1830   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.1169    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.9147    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607   -2.0881    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -3.0014    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -4.0934    1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.6253    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0205    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    1.3871    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    2.2146    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.9263    1.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.9851    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.0504    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1230    0.7076    1.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.1366    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2145   -5.0614   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1233   -5.5685   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6669    0.8627    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3335    0.3938    1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    2.3049    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    3.6726    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5908    4.4844   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4710   -1.6594    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9818    4.4399   -4.8640 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  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  1  0
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 38 75  1  0
 38 76  1  0
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 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END


  Mrv1652305231919152D          

 44 48  0  0  0  0            999 V2000
   14.7134   -7.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118   -3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4258   -6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1083   -3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -7.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9550   -3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0300   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -7.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -7.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895   -2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9968   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6922   -7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6158   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2509   -3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024   -6.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1423   -7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9233   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213   -6.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137   -3.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8039   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -6.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -4.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924   -6.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8547   -6.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2198   -2.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418   -3.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991   -8.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5230   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1072   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
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  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
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 16 22  1  0  0  0  0
 17 29  1  0  0  0  0
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 22 30  2  0  0  0  0
 23 28  1  0  0  0  0
 23 32  2  0  0  0  0
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 13 39  1  0  0  0  0
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 11 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 43  1  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000668

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

> <INCHI_KEY>
QXNKGOQXMZXHIB-AMPAVEGJSA-N

> <FORMULA>
C34H38N4O6

> <MOLECULAR_WEIGHT>
598.6887

> <EXACT_MASS>
598.279134968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.31820180027104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.850597348581895

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.963500042403599

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.470578239810551

> <JCHEM_PKA_STRONGEST_BASIC>
4.884013516058543

> <JCHEM_POLAR_SURFACE_AREA>
172.42

> <JCHEM_REFRACTIVITY>
166.9080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000668
     RDKit          3D
Hematoporphyrin IX
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.5996   -3.5882   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.1830   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.1169    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.9147    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607   -2.0881    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -3.0014    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -4.0934    1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.6253    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0205    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    1.3871    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    2.2146    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.9263    1.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.9851    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.0504    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    2.0305    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.7076    1.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.1366    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.2106    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.0567    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.6118   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -2.5467   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4170   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.7386   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.4529   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -3.7402   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -5.0614   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -4.9584   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -5.5685   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -3.4093   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -4.3324   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.1192    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8627    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    2.0444    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.3938    1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    2.3049    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    3.6726    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    3.9600    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    5.3229    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    3.4838    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    4.2291   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    3.6979   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    4.4844   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    5.4199   -2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.2446   -4.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -4.2355    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -4.0474   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -3.6627   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -0.1598   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -0.3646    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -2.6119   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -1.6483    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.7156    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.7327    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    1.0287    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    3.9517    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.1424    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -1.6594    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -3.0039   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -5.7133   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -3.9317   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -5.7066   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -5.2370   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -6.4645   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -3.6816    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -4.8747   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -5.0623    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    0.0533   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    1.6989   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.8280    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    2.5143   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.0902    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    3.6557    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    4.3734    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    4.0224    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    6.0881    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    5.2464    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    5.4546   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    4.0837   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    5.2876   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    3.6449   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    2.6406   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    4.4399   -4.8640 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  2  0
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  3  9  1  0
  9 10  2  0
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 13 14  1  0
 14 15  2  0
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 23  2  1  0
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 35 15  1  0
 29 19  1  0
  1 45  1  0
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  4 48  1  0
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 12 54  1  0
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 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      27.465 -13.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.649  -7.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.795 -12.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.202  -5.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.316 -14.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.316  -6.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.458 -10.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.189 -10.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.022 -14.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.022  -6.433   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.514 -13.962   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.520  -7.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.182 -13.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.394  -4.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.127 -12.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.127  -7.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.692 -13.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.692  -7.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.002 -13.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.231  -8.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.416 -11.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.416  -8.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.002  -7.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.231 -11.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.132 -13.685   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.723  -5.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.520 -12.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.626  -6.433   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      23.901 -11.806   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      23.901  -8.637   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      20.770 -11.806   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      20.770  -8.637   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      15.852 -12.919   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      20.596  -3.949   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      31.462 -12.909   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      30.140 -15.225   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      30.277  -4.163   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      30.691  -6.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.172 -15.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.959  -4.350   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.216 -15.276   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.243  -4.909   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.004 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.000  -7.266   0.000  0.00  0.00           C+0
CONECT    1   15    3                                                       
CONECT    2   16    4                                                       
CONECT    3    1   25                                                       
CONECT    4    2   26                                                       
CONECT    5   19   17                                                       
CONECT    6   18   23                                                       
CONECT    7   20   24                                                       
CONECT    8   21   22                                                       
CONECT    9   15   17   43                                                  
CONECT   10   16   18   42                                                  
CONECT   11   27   19   41                                                  
CONECT   12   28   20   44                                                  
CONECT   13   27   33   39                                                  
CONECT   14   28   34   40                                                  
CONECT   15    1    9   21                                                  
CONECT   16    2   10   22                                                  
CONECT   17    5    9   29                                                  
CONECT   18    6   10   30                                                  
CONECT   19    5   11   31                                                  
CONECT   20    7   12   32                                                  
CONECT   21    8   15   29                                                  
CONECT   22    8   16   30                                                  
CONECT   23    6   28   32                                                  
CONECT   24    7   27   31                                                  
CONECT   25    3   35   36                                                  
CONECT   26    4   37   38                                                  
CONECT   27   11   13   24                                                  
CONECT   28   12   14   23                                                  
CONECT   29   17   21                                                       
CONECT   30   18   22                                                       
CONECT   31   19   24                                                       
CONECT   32   20   23                                                       
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   25                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   26                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   11                                                            
CONECT   42   10                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0000668
HETATM    1  C1  UNL     1      -3.600  -3.588  -0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.165  -2.183  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.793  -1.117   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.195  -0.915   0.545  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.061  -2.088   0.725  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.520  -3.001   1.750  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.073  -4.093   1.968  1.00  0.00           O  
HETATM    8  O2  UNL     1      -4.397  -2.625   2.459  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.853   0.021   0.103  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.972   1.387   0.444  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.886   2.215   0.811  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.820   1.926   1.580  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.013   2.985   1.490  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.362   3.050   1.963  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.328   2.030   1.735  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.123   0.708   1.661  1.00  0.00           N  
HETATM   17  C13 UNL     1       3.259   0.137   1.249  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.509  -1.211   0.903  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.604  -2.057   0.269  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.352  -1.612  -0.011  1.00  0.00           N  
HETATM   21  C16 UNL     1       0.634  -2.547  -0.606  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.669  -2.417  -1.031  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.753  -1.739  -0.563  1.00  0.00           C  
HETATM   24  N4  UNL     1      -1.687  -0.453  -0.302  1.00  0.00           N  
HETATM   25  C19 UNL     1       1.525  -3.740  -0.726  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.215  -5.061  -1.317  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.830  -4.958  -2.771  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.123  -5.569  -0.571  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.679  -3.409  -0.198  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.893  -4.332  -0.104  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.267   1.119   1.056  1.00  0.00           C  
HETATM   32  C25 UNL     1       5.667   0.863   0.648  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.362   2.044   0.075  1.00  0.00           C  
HETATM   34  O4  UNL     1       6.333   0.394   1.788  1.00  0.00           O  
HETATM   35  C27 UNL     1       3.667   2.305   1.368  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.309   3.673   1.392  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.545   3.960   0.672  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.006   5.323   0.298  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.754   3.484   0.231  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.694   4.229  -0.677  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.642   3.698  -2.089  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.591   4.484  -2.902  1.00  0.00           C  
HETATM   43  O5  UNL     1      -4.290   5.420  -2.425  1.00  0.00           O  
HETATM   44  O6  UNL     1      -3.782   4.245  -4.271  1.00  0.00           O  
HETATM   45  H1  UNL     1      -3.406  -4.236   0.359  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.937  -4.047  -1.326  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.601  -3.663  -0.956  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.695  -0.160  -0.144  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.156  -0.365   1.521  1.00  0.00           H  
HETATM   50  H6  UNL     1      -6.424  -2.612  -0.161  1.00  0.00           H  
HETATM   51  H7  UNL     1      -7.048  -1.648   1.155  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.423  -1.716   2.921  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.992   1.733   0.366  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.712   1.029   2.231  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.661   3.952   2.469  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.208   0.142   1.955  1.00  0.00           H  
HETATM   57  H13 UNL     1       4.471  -1.659   1.111  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.881  -3.004  -1.961  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.081  -5.713  -1.248  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.997  -3.932  -3.130  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.409  -5.707  -3.388  1.00  0.00           H  
HETATM   62  H18 UNL     1      -0.219  -5.237  -2.880  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.352  -6.464  -0.216  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.741  -3.682   0.167  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.024  -4.875  -1.040  1.00  0.00           H  
HETATM   66  H22 UNL     1       3.757  -5.062   0.715  1.00  0.00           H  
HETATM   67  H23 UNL     1       5.684   0.053  -0.144  1.00  0.00           H  
HETATM   68  H24 UNL     1       7.315   1.699  -0.466  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.688   2.828   0.757  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.801   2.514  -0.773  1.00  0.00           H  
HETATM   71  H27 UNL     1       7.131  -0.090   1.456  1.00  0.00           H  
HETATM   72  H28 UNL     1       5.125   3.656   2.155  1.00  0.00           H  
HETATM   73  H29 UNL     1       3.539   4.373   1.837  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.662   4.022   0.441  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.477   6.088   0.943  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.091   5.246   0.426  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.263   5.455  -0.777  1.00  0.00           H  
HETATM   78  H34 UNL     1      -3.707   4.084  -0.238  1.00  0.00           H  
HETATM   79  H35 UNL     1      -2.458   5.288  -0.628  1.00  0.00           H  
HETATM   80  H36 UNL     1      -1.636   3.645  -2.498  1.00  0.00           H  
HETATM   81  H37 UNL     1      -3.027   2.641  -2.064  1.00  0.00           H  
HETATM   82  H38 UNL     1      -2.982   4.440  -4.864  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    7    8
CONECT    8   52
CONECT    9   10   10   24
CONECT   10   11   53
CONECT   11   12   39   39
CONECT   12   13   54
CONECT   13   14   37   37
CONECT   14   15   15   55
CONECT   15   16   35
CONECT   16   17   56
CONECT   17   18   18   31
CONECT   18   19   57
CONECT   19   20   20   29
CONECT   20   21
CONECT   21   22   22   25
CONECT   22   23   58
CONECT   23   24   24
CONECT   25   26   29   29
CONECT   26   27   28   59
CONECT   27   60   61   62
CONECT   28   63
CONECT   29   30
CONECT   30   64   65   66
CONECT   31   32   35   35
CONECT   32   33   34   67
CONECT   33   68   69   70
CONECT   34   71
CONECT   35   36
CONECT   36   72   73   74
CONECT   37   38   39
CONECT   38   75   76   77
CONECT   39   40
CONECT   40   41   78   79
CONECT   41   42   80   81
CONECT   42   43   43   44
CONECT   44   82
END

HMDB0000668
     RDKit          3D
Hematoporphyrin IX
 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.5996   -3.5882   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.1830   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.1169    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -0.9147    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607   -2.0881    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -3.0014    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -4.0934    1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -2.6253    2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525    0.0205    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    1.3871    0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    2.2146    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.9263    1.5803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.9851    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    3.0504    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    2.0305    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.7076    1.6605 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.1366    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.2106    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.0567    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -1.6118   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -2.5467   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4170   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -1.7386   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -0.4529   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -3.7402   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -5.0614   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -4.9584   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -5.5685   -0.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -3.4093   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -4.3324   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.1192    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.8627    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    2.0444    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.3938    1.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    2.3049    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3086    3.6726    1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    3.9600    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057    5.3229    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    3.4838    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    4.2291   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    3.6979   -2.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    4.4844   -2.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    5.4199   -2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.2446   -4.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4064   -4.2355    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369   -4.0474   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -3.6627   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -0.1598   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -0.3646    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242   -2.6119   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -1.6483    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.7156    2.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.7327    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    1.0287    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    3.9517    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.1424    1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -1.6594    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -3.0039   -1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -5.7133   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -3.9317   -3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -5.7066   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -5.2370   -2.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -6.4645   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -3.6816    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -4.8747   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -5.0623    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    0.0533   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    1.6989   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885    2.8280    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    2.5143   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.0902    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    3.6557    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    4.3734    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    4.0224    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    6.0881    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    5.2464    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    5.4546   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065    4.0837   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    5.2876   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    3.6449   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    2.6406   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    4.4399   -4.8640 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  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  2  0
 35 36  1  0
 13 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 23  2  1  0
 24  9  1  0
 39 11  2  0
 35 15  1  0
 29 19  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
  8 52  1  0
 10 53  1  0
 12 54  1  0
 14 55  1  0
 16 56  1  0
 18 57  1  0
 22 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
 40 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 44 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate	HMDB
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid	HMDB
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate	HMDB
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid	HMDB
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate	HMDB
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid	HMDB
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate	HMDB
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid	HMDB
Haematoporphyrin	HMDB
Hematoporphyrin	HMDB
HP	HMDB
HpIX	HMDB
Photodyn	HMDB
3-[20-(2-Carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₄H₃₈N₄O₆

Average Molecular Weight

598.6887

Monoisotopic Molecular Weight

598.279134968

IUPAC Name

3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

14459-29-1

SMILES

CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C

InChI Identifier

InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,35,37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

InChI Key

QXNKGOQXMZXHIB-AMPAVEGJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

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	172.5 °C	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	0.037 g/L	ALOGPS
logP	2.74	ALOGPS
logP	4.85	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	4.88	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.91 m³·mol⁻¹	ChemAxon
Polarizability	69.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	243.39	32859911
AllCCS	[M-H]-	243.891	32859911
DeepCCS	[M+H]+	251.436	30932474
DeepCCS	[M-H]-	249.111	30932474
DeepCCS	[M-2H]-	282.347	30932474
DeepCCS	[M+Na]+	257.177	30932474
AllCCS	[M+H]+	243.4	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	244.6	32859911
AllCCS	[M+Na]+	245.0	32859911
AllCCS	[M-H]-	243.9	32859911
AllCCS	[M+Na-2H]-	246.4	32859911
AllCCS	[M+HCOO]-	249.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.87 minutes	32390414
Predicted by Siyang on May 30, 2022	17.8438 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	55.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2968.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	309.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	849.6 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	764.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1509.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	704.0 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	2182.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	595.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	470.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	203.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	273.3 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	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hematoporphyrin IX	CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C	6102.8	Standard polar	33892256
Hematoporphyrin IX	CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C	3658.4	Standard non polar	33892256
Hematoporphyrin IX	CC(O)C1=C2NC(\C=C3/N\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5C(C)O)/C(C)=C4CCC(O)=O)C(CCC(O)=O)=C3C)=C1C	5963.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hematoporphyrin IX,1TMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5605.3	Semi standard non polar	33892256
Hematoporphyrin IX,1TMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5641.0	Semi standard non polar	33892256
Hematoporphyrin IX,1TMS,isomer #3	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5614.5	Semi standard non polar	33892256
Hematoporphyrin IX,1TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5621.1	Semi standard non polar	33892256
Hematoporphyrin IX,1TMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5662.5	Semi standard non polar	33892256
Hematoporphyrin IX,1TMS,isomer #6	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5656.9	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5501.7	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #10	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5487.7	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #11	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5511.8	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #12	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5515.6	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #13	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5510.8	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #14	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5516.6	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #15	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5602.4	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5446.8	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5493.3	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5518.0	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5535.4	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #6	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5498.4	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5500.5	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5526.3	Semi standard non polar	33892256
Hematoporphyrin IX,2TMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5537.6	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5403.2	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #10	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5488.9	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #11	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5425.7	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #12	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5404.2	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #13	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5407.5	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #14	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5395.3	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #15	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5400.5	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #16	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5464.1	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #17	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5398.8	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #18	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5398.5	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #19	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5451.0	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5424.0	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #20	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5447.9	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #3	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5419.1	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #4	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5433.8	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5389.5	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #6	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5375.6	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5393.7	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5410.3	Semi standard non polar	33892256
Hematoporphyrin IX,3TMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5425.0	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)[NH]3	5357.8	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #10	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5380.9	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #11	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C	5332.5	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #12	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5342.1	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #13	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5358.1	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #14	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5351.5	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #15	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5343.0	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #2	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5322.5	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #3	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5340.5	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #4	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5334.3	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #5	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)[NH]3	5354.9	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #6	CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5384.8	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)C(C(C)O[Si](C)(C)C)=C4C)N3[Si](C)(C)C	5309.3	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)[NH]3	5327.2	Semi standard non polar	33892256
Hematoporphyrin IX,4TMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C)=C5C)N4[Si](C)(C)C)N3[Si](C)(C)C	5348.6	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #1	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	5805.6	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5856.7	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #3	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5830.6	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5834.8	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3	5823.2	Semi standard non polar	33892256
Hematoporphyrin IX,1TBDMS,isomer #6	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C	5821.8	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #1	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	5846.6	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #10	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)[NH]3	5849.5	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #11	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C	5841.8	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #12	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3	5846.4	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #13	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C	5841.6	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #14	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3	5844.1	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #15	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	5930.6	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #2	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	5831.1	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #3	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)[NH]3	5844.4	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #4	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)C(C(C)O[Si](C)(C)C(C)(C)C)=C4C)N3[Si](C)(C)C(C)(C)C	5853.2	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #5	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O[Si](C)(C)C(C)(C)C)C(=CC5=NC(=CC1=N2)C(C(C)O)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3	5875.3	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #6	CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5869.1	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #7	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)[NH]3	5867.9	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #8	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4[NH]C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)C(C(C)O)=C4C)N3[Si](C)(C)C(C)(C)C	5878.9	Semi standard non polar	33892256
Hematoporphyrin IX,2TBDMS,isomer #9	CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4C(C)=C(C(C)O)C(=CC5=NC(=CC1=N2)C(C(C)O[Si](C)(C)C(C)(C)C)=C5C)N4[Si](C)(C)C(C)(C)C)[NH]3	5886.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-1000090000-70e24f05dddc49e6dee5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (1 TMS) - 70eV, Positive	splash10-0a4l-5000009000-2352934c5f80e33586d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematoporphyrin IX GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Positive-QTOF	splash10-03e9-0000090000-4eb971e218f7bc04e22a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Positive-QTOF	splash10-01q0-0000090000-694741f189b1a163fc7b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Positive-QTOF	splash10-00tu-1000490000-0474129e72c380285fc7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Negative-QTOF	splash10-002b-0000090000-56f782011bf88e1430da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Negative-QTOF	splash10-052r-0000090000-4d668424ee425cdd532a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Negative-QTOF	splash10-0a4r-5000090000-c3029d22ed5bafd7281e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Positive-QTOF	splash10-001j-0000090000-ac12325f1e8be5544ae4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Positive-QTOF	splash10-03di-0000090000-760f126f332f1a968145	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Positive-QTOF	splash10-00kr-0000090000-95fe0a36d2dc419d6134	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 10V, Negative-QTOF	splash10-002b-0000090000-b33f75717dcead300fbd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 20V, Negative-QTOF	splash10-000i-0000090000-68625cb3c0bceaf2da3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematoporphyrin IX 40V, Negative-QTOF	splash10-0a4r-0000190000-e325465cd23fcf3d8201	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Bladder
Fibroblasts
Platelet
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022173

KNApSAcK ID

Not Available

Chemspider ID

35013024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hematoporphyrin

METLIN ID

5638

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Li C, Chen Y, Wang Q: [Whole bladder wall laser irradiation to prevent bladder cancer recurrence with intravesical HpD and ascorbic acid]. Zhonghua Zhong Liu Za Zhi. 1997 Nov;19(6):463-5. [PubMed:10920885 ]
Severina IS, Pyatakova NV, Shchegolev AY, Ponomarev GV: YC-1-like potentiation of NO-dependent activation of soluble guanylate cyclase by derivatives of protoporphyrin IX. Biochemistry (Mosc). 2006 Mar;71(3):340-4. [PubMed:16545073 ]
Muschter R: Photodynamic therapy: a new approach to prostate cancer. Curr Urol Rep. 2003 Jun;4(3):221-8. [PubMed:12756086 ]
Ricchelli F, Gobbo S, Jori G, Salet C, Moreno G: Temperature-induced changes in fluorescence properties as a probe of porphyrin microenvironment in lipid membranes. 2. The partition of hematoporphyrin and protoporphyrin in mitochondria. Eur J Biochem. 1995 Oct 1;233(1):165-70. [PubMed:7588741 ]
Kongshaug M, Moan J: Separation of lipoproteins, albumin and gamma-globulin by single-step ultracentrifugation of human serum. Application. I: Binding of hematoporphyrin to human serum and to albumin. Int J Biochem Cell Biol. 1995 Apr;27(4):371-84. [PubMed:7540498 ]
Benson RC Jr, Farrow GM, Kinsey JH, Cortese DA, Zincke H, Utz DC: Detection and localization of In situ carcinoma of the bladder with hematoporphyrin derivative. Mayo Clin Proc. 1982 Sep;57(9):548-55. [PubMed:7109683 ]
Benson RC Jr: The use of hematoporphyrin derivative (HpD) in the localization and treatment of transitional cell carcinoma (TCC) of the bladder. Prog Clin Biol Res. 1984;170:795-804. [PubMed:6241716 ]
Polo L, Valduga G, Jori G, Reddi E: Low-density lipoprotein receptors in the uptake of tumour photosensitizers by human and rat transformed fibroblasts. Int J Biochem Cell Biol. 2002 Jan;34(1):10-23. [PubMed:11733181 ]
Jan CY, Kimura M, Takahama U: [Effects of quercetin on photosensitized oxidation of alpha-tocopherol in human blood cells in the presence of hematoporphyrin]. Shoni Shikagaku Zasshi. 1990;28(3):600-7. [PubMed:2133961 ]
Michaux MA, Dautant A, Gallois B, Granier T, d'Estaintot BL, Precigoux G: Structural investigation of the complexation properties between horse spleen apoferritin and metalloporphyrins. Proteins. 1996 Mar;24(3):314-21. [PubMed:8778778 ]
Kongshaug M, Rimington C, Evensen JF, Peng Q, Moan J: Hematoporphyrin diethers--V. Plasma protein binding and photosensitizing efficiency. Int J Biochem. 1990;22(10):1127-31. [PubMed:2149708 ]

Showing metabocard for Hematoporphyrin IX (HMDB0000668)

MOL for HMDB0000668 (Hematoporphyrin IX)

3D MOL for HMDB0000668 (Hematoporphyrin IX)

3D SDF for HMDB0000668 (Hematoporphyrin IX)

3D-SDF for HMDB0000668 (Hematoporphyrin IX)

PDB for HMDB0000668 (Hematoporphyrin IX)

3D PDB for HMDB0000668 (Hematoporphyrin IX)

SMILES for HMDB0000668 (Hematoporphyrin IX)

INCHI for HMDB0000668 (Hematoporphyrin IX)

Structure for HMDB0000668 (Hematoporphyrin IX)

3D Structure for HMDB0000668 (Hematoporphyrin IX)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra