RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137318
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	69918 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Metallotetrapyrroles
Sub Class	Metalloporphyrins
Distribution of Heme in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Heme
External Links
Pubchem CID	26945
ChEBI ID	26355
KEGG ID	C00032
HMDB ID	HMDB0003178
Structural annotation level
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)
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)
R02480	Cytochrome c <=> Apocytochrome c + Heme	Cytochrome c apocytochrome-c-lyase
R07411	Heme + H2O + trans,trans-Farnesyl diphosphate <=> Heme O + Diphosphate	(2E,6E)-farnesyl-diphosphate:protoheme IX farnesyltranstransferase
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)

Table of KEGG human pathways containing Heme

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