Heme A
[CAS# 18535-39-2]

Identification

• Name: Heme A
• Synonyms: Ferrate(2-), (7-Ethenyl-17-Formyl-12-(1-Hydroxy-5,9,13-Trimethyltetradecyl)-3,8,13-Trimethyl-21H,23H-Porphine-2,18-Dipropanoato(4-)-N21,N22,N23,N24)-, Dihydrogen; Heme A
• Molecular Formula: C₄₉H₆₂FeN₄O₆
• Molecular Weight: 858.90
• CAS Registry Number: 18535-39-2
• SMILES: N1=C3C(=C(C1=CC5=NC(=CC2=C(C(=C([N-]2)C=C4[N-]C(=C3)C(=C4CCC([O-])=O)C=O)CCC([O-])=O)C)C(=C5C)C=C)C(O)CCCC(CCCC(CCCC(C)C)C)C)C.[H+].[H+].[Fe++]
• InChI: 1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2
• InChIKey: MXCDXQWYRWFXRV-UHFFFAOYSA-L

Properties

• Boiling point: 932°C at 760 mmHg (Cal.)
• Flash point: 517.4°C (Cal.)