Hemin

Synopsis, Chemistry

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Also known as: Chlorohemin, Hemin chloride, 16009-13-5, Protoferriheme, Ferriheme, Haemin

Molecular Formula

C₃₄H₃₂ClFeN₄O₄

Molecular Weight

651.9 g/mol

InChI Key

BTIJJDXEELBZFS-UHFFFAOYSA-K

FDA UNII

743LRP9S7N

Chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N(21),N(22),N(23),N(24)) ferrate(2-) dihydrogen.

1 2D Structure

Hemin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;iron(3+);chloride

2.1.2 InChI

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

2.1.3 InChI Key

BTIJJDXEELBZFS-UHFFFAOYSA-K

2.1.4 Canonical SMILES

CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]

2.2 Other Identifiers

2.2.1 UNII

743LRP9S7N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alkaline Hematin D 575

2. Alkaline Hematin D-575

3. Chloride, Ferriheme

4. Chloride, Ferriprotoporphyrin Ix

5. Chlorohemin

6. Ferrihaem

7. Ferriheme Chloride

8. Ferriprotoporphyrin

9. Ferriprotoporphyrin Ix

10. Ferriprotoporphyrin Ix Chloride

11. Hematin

12. Hematin D-575, Alkaline

13. Hemin

14. Protohemin

15. Protohemin Ix

2.3.2 Depositor-Supplied Synonyms

1. Chlorohemin

2. Hemin Chloride

3. 16009-13-5

4. Protoferriheme

5. Ferriheme

6. Haemin

7. Ferriprotoporphyrin Ix

8. Ferriprotoporphyrin Chloride

9. Protohemin

10. Ferriprotoporphyrin

11. Chloroprotohemin

12. Hemin Ix

13. Ferriporphyrin Chloride

14. Unii-743lrp9s7n

15. Hemine

16. Hamin

17. Hemin Porcine

18. Ferriprotoporphyrin Ix Chloride

19. Hemin [vandf]

20. Hemin [jan]

21. Hemin [who-dd]

22. Hemin [mi]

23. 743lrp9s7n

24. Mfcd00010726

25. Akos025146500

26. Akos032949889

27. Nsc-122707

28. Hemin (ferriprotoporphyrin Ix Chloride)

29. Ferrate(2-), Chloro[7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-.kappa.n21,.kappa.n22,.kappa.n23,.kappa.n24]-, Dihydrogen, (sp-5-13)-

30. Ft-0626882

31. H0008

32. Q425165

33. Hemin Chloride Is Known As An Oxidized Form Of Heme.

34. 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic Acid;iron(3+);chloride

35. Ferrate(2-), Chloro(7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-n21,n22,n23,n24)-, Dihydrogen

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₂ClFeN₄O₄
Molecular Weight	651.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	651.146144 g/mol
Monoisotopic Mass	651.146144 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3