RefMet Compound Details

MW structure	50071 (View MW Metabolite Database details)
RefMet name	Protoporphyrin
Systematic name	7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic 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[nH]2)/C(=C4C=C)C)/[nH]3)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	562.258006 (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	C34H34N4O4	View other entries in RefMet with this formula
InChI	InChI=1S/C34H34N4O4/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)2 7(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)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32- 16-
InChIKey	KSFOVUSSGSKXFI-UJJXFSCMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Porphyrins
Sub Class	Porphyrins
Pubchem CID	4971
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Protoporphyrin

Rxn ID	KEGG Reaction	Enzyme
R00310	Protoporphyrin + Fe2+ <=> Heme + 2 H+	protoheme ferro-lyase (protoporphyrin-forming)
R09489	Protoporphyrinogen IX + 3 Menaquinone <=> Protoporphyrin + 3 Menaquinol	protoporphyrinogen IX:menaquinone oxidoreductase
R12605	Protoporphyrinogen IX + 3 Acceptor <=> Protoporphyrin + 3 Reduced acceptor	protoporphyrinogen IX oxidase [EC:1.3.99.-]
R03222	Protoporphyrinogen IX + 3 Oxygen <=> Protoporphyrin + 3 Hydrogen peroxide	protoporphyrinogen-IX:oxygen oxidoreductase

Table of KEGG human pathways containing Protoporphyrin

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	2
hsa01100	Metabolic pathways	2
hsa01240	Biosynthesis of cofactors	2