MH0

Mesoheme

Created:	2013-05-03
Last modified:	2024-09-27

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10 entries where MH0 is found as a standalone ligand2 entries where MH0 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	79
Chiral Atom Count	0
Bond Count	86
Aromatic Bond Count	0

2D diagram of MH0

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Chemical Component Summary
Name	Mesoheme
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₄ H₃₆ Fe N₄ O₄
Molecular Weight	620.519
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
SMILES	CACTVS	3.370	[Fe]\|1\|2\|3\|N4=C5C=C6N\|1=C(C=C7N\|2=C(C=C8N\|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC
SMILES	OpenEye OEToolkits	1.7.6	CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C
Canonical SMILES	CACTVS	3.370	[Fe]\|1\|2\|3\|N4=C5C=C6N\|1=C(C=C7N\|2=C(C=C8N\|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C
InChI	InChI	1.03	InChI=1S/C34H36N4O4.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;/h13-16H,7-12H2,1-6H3,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey	InChI	1.03	CKMCSMAXNUVLQI-RGGAHWMASA-N

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