RefMet Compound Details

MW structure	69918 (View MW Metabolite Database details)
RefMet name	Heme
Systematic name	ferrous;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-divinyl-porphyrin-21,23-diid-2-yl]propanoic acid
SMILES	C=Cc1c(C)c2/C=C\3/C(=C(CCC(=O)O)C(=N3)/C=c\3/c(CCC(=O)O)c(C)/c(=C/C4=N/C(=C\c1[n-]2)/C(=C4C=C)C)/[n-]3)C.[Fe+2 ]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	616.177295 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C34H32FeN4O4	View other entries in RefMet with this formula
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/b25-13-,26-13-,27-14-,28-15-,29-14- ,30-15-,31-16-,32-16-;
InChIKey	KABFMIBPWCXCRK-RGGAHWMASA-L	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Metallotetrapyrroles
Sub Class	Metalloporphyrins
Pubchem CID	26945
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Heme

Rxn ID	KEGG Reaction	Enzyme
R00310	Protoporphyrin + Fe2+ <=> Heme + 2 H+	protoheme ferro-lyase (protoporphyrin-forming)
R11579	Heme + 6 Reduced ferredoxin + 3 Oxygen + 6 H+ <=> Biliverdin + Fe2+ + CO + 6 Oxidized ferredoxin + 3 H2O	protoheme,reduced ferredoxin:oxygen oxidoreductase (alpha-methene-oxidizing, hydroxylating)
R02480	Cytochrome c <=> Apocytochrome c + Heme	Cytochrome c apocytochrome-c-lyase
R00311	Heme + 3 [Reduced NADPH---hemoprotein reductase] + 3 Oxygen <=> Biliverdin + CO + Fe2+ + 3 [Oxidized NADPH---hemoprotein reductase] + 3 H2O	protoheme,NADPH---hemoprotein reductase:oxygen oxidoreductase (alpha-methene-oxidizing, hydroxylating)
R07411	Heme + H2O + trans,trans-Farnesyl diphosphate <=> Heme O + Diphosphate	(2E,6E)-farnesyl-diphosphate:protoheme IX farnesyltranstransferase

Table of KEGG human pathways containing Heme

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	4
hsa01100	Metabolic pathways	1