MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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Fe(III)-heme b

	Properties	Image
MNX_ID	MNXM1583856
reference	chebi:55376
formula	C₃₄H₃₀FeN₄O₄
global charge	-1
mol weight	614.483
InChIKey	GGIDWJQWCUJYRY-RGGAHWMASA-J
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;+3/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
SMILES	C=CC1=C(C)C2=Cc3c(C=C)c(C)c4n3[Fe-]35n6c(c(C)c(CCC(=O)[O-])c6=CC6=[N+]3C(=C4)C(C)=C6CCC(=O)[O-])=CC1=[N+]25

MNX internals

InChI (mnx)	InChI=1/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;/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
SMILES (mnx)	[CH2:1]=[CH:7][c:21]1[c:17]([CH3:3])[c:25]2[cH:13][c:26]3[n:37][c:31]([cH:16][c:32]4[c:24]([CH2:10][CH2:12][C:34]([OH:41])=[O:42])[c:20]([CH3:6])[c:28]([cH:15][c:30]5[n:36][c:27]([cH:14][c:29]1[nH:35]2)[C:18]([CH3:4])=[C:22]5[CH:8]=[CH2:2])[nH:38]4)[C:23]([CH2:9][CH2:11][C:33]([OH:39])=[O:40])=[C:19]3[CH3:5].[Fe+2:43]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	104
in models (compartimentalized)	78

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-6789084 reactomeM:R-ALL-6789084 reactome:R-ALL-8855485 reactomeM:R-ALL-8855485 CHEBI:55376 chebi:55376 GGIDWJQWCUJYRY-RGGAHWMASA-J	Fe(III)-heme b [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]iron(1-) ferriheme b(1-)
hmdb:HMDB0003178 KABFMIBPWCXCRK-RGGAHWMASA-L	Heme 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide Fe(ppix) Ferroprotoheme Ferroprotoporphyrin IX Ferrous protoheme Ferrous protoheme IX Haem Heme b Iron(II) protoporphyrin IX Protoferroheme Protoheme Protoheme IX [3,7,12,17-Tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II) [Fe(ppix)]
kegg.compound:C00032 keggC:C00032 KABFMIBPWCXCRK-RGGAHWMASA-L	Heme Haem Heme B Protoheme Protoheme IX
seed.compound:cpd00028 seedM:cpd00028 KABFMIBPWCXCRK-RGGAHWMASA-J	Heme Haem Heme B Protoheme Protoheme IX ferroheme b ferroprotoporphyrin IX heme b pheme protoheme protoheme IX
bigg.metabolite:pheme biggM:pheme KABFMIBPWCXCRK-MCYZKGPPSA-J	Protoheme
metacyc.compound:CPD-11675 metacycM:CPD-11675 GGIDWJQWCUJYRY-NNCSDMGMSA-J	ferriheme b Fe-protoporphyrin IX ferriprotoporphyrin IX
CHEBI:17627 chebi:17627 KABFMIBPWCXCRK-RGGAHWMASA-L	ferroheme b (protoporphyrinato)iron(II) Fe(II) heme b Fe(II)-heme b Fe(ppIX) Haem Heme Protoheme [3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II) [Fe(ppIX)] ferroprotoheme ferroprotoporphyrin IX ferrous protoheme ferrous protoheme IX iron(II) protoporphyrin IX protoferroheme
metacyc.compound:Heme-b metacycM:Heme-b YHLKGEDAGPGZPN-NNCSDMGMSA-J	heme b
reactome:R-ALL-113569 reactomeM:R-ALL-113569 reactome:R-ALL-189444 reactomeM:R-ALL-189444 reactome:R-ALL-198842 reactomeM:R-ALL-198842 reactome:R-ALL-2230964 reactomeM:R-ALL-2230964 reactome:R-ALL-4655330 reactomeM:R-ALL-4655330 reactome:R-ALL-71185 reactomeM:R-ALL-71185 reactome:R-ALL-917877 reactomeM:R-ALL-917877 reactome:R-ALL-917919 reactomeM:R-ALL-917919 reactome:R-ALL-9707665 reactomeM:R-ALL-9707665 CHEBI:60344 chebi:60344 KABFMIBPWCXCRK-RGGAHWMASA-J	heme b Fe(II)-heme b(2-) [3,3'-(3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]ferrate(2-) ferroheme b(2-)
metacyc.compound:PROTOHEME metacycM:PROTOHEME KABFMIBPWCXCRK-NNCSDMGMSA-J	protoheme ferroheme b ferroprotoporphyrin IX protoheme IX
hmdb:HMDB03178 chebi:14957 chebi:5651 chebi:60515 biggM:M_pheme keggC:M_C00032 seedM:M_cpd00028	secondary/obsolete/fantasy identifier