HEG

Summary

Name:	PROTOPORPHYRIN IX CONTAINING MG
Formula:	C34 H32 Mg N4 O4
Formal charge:	2
Formula weight:	584.947 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H34N4O4.Mg/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;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey	InChI	1.06	WRTULUUAJAPTAR-RGGAHWMASA-L
SMILES_CANONICAL	CACTVS	3.385	Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N@@+]3[Mg]56n2c1C=C7C(=C(C)C(=[N@@+]57)C=C8[N@@]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
SMILES	CACTVS	3.385	Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Mg]56n2c1C=C7C(=C(C)C(=[N+]57)C=C8[N]6C(=C4)C(=C8C=C)C)C=C)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg@]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mg]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C