Heme

Synopsis, Chemistry

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Also known as: Heme, Heme b, 14875-96-8, Ferroprotoporphyrin, Ferroheme, Reduced hematin

Molecular Formula

C₃₄H₃₂FeN₄O₄

Molecular Weight

616.5 g/mol

InChI Key

KABFMIBPWCXCRK-UHFFFAOYSA-L

FDA UNII

42VZT0U6YR

The color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins.

1 2D Structure

Heme

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(2+)

2.1.2 InChI

InChI=1S/C34H34N4O4.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);/q;+2/p-2

2.1.3 InChI Key

KABFMIBPWCXCRK-UHFFFAOYSA-L

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.[Fe+2]

2.2 Other Identifiers

2.2.1 UNII

42VZT0U6YR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ferroprotoporphyrin

2. Haem

3. Heme

4. Heme B

5. Protoheme Ix

2.3.2 Depositor-Supplied Synonyms

1. Heme

2. Heme B

3. 14875-96-8

4. Ferroprotoporphyrin

5. Ferroheme

6. Reduced Hematin

7. Haem

8. Protoheme Ix

9. Iron Protoporphyrin Ix

10. Hematin

11. Protohaem

12. Ferrous Protoheme

13. Iron Protoporphyrin

14. Ferrous Protoheme Ix

15. Ferroprotoporphyrin Ix

16. 42vzt0u6yr

17. Iron(ii) Protoporphyrin Ix

18. Normosang

19. 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic Acid;iron(2+)

20. Protoheme Ix (van)

21. Ferroheme (van)

22. Heme (van)

23. Hem

24. Unii-42vzt0u6yr

25. Nsc 16669

26. Globifer

27. Nsc 267100

28. Human Hemin

29. Heme Iron

30. Heme [mi]

31. Gtpl4349

32. Mfcd00870215

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

34. 85758-ep2270016a1

35. 85758-ep2270505a1

36. 85758-ep2305243a1

37. 85758-ep2305825a1

38. Q620084

39. Iron, (dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-))-

40. [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

41. 3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphyrin-21,23-diid-2-yl]propanoic Acid

42. Ferrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-kappan21,kappan22,kappan23,kappan24)-, Dihydrogen, (sp-4-2)-

43. Ferrate(2-), (7,12-diethenyl-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoato(4-)-kappan21,kappan22,kappan23,kappan24)-, Hydrogen (1:2), (sp-4-2)-

44. Ferrous 3-[(1z,4z,9z,15z)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-21,23-dihydroporphyrin-2-yl]propanoic Acid

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₂FeN₄O₄
Molecular Weight	616.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	616.177291 g/mol
Monoisotopic Mass	616.177291 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	43
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	2