RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136082
RefMet name	Coproporphyrinogen III
Systematic name	3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	660.315914 (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	C36H44N4O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37689 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7- 11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey	NIUVHXTXUXOFEB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(CCC(=O)O)c2Cc3c(C)c(CCC(=O)O)c(Cc4c(C)c(CCC(=O)O)c(Cc5c(CCC(=O)O)c(C)c(Cc1[nH]2)[nH]5)[nH]4)[nH]3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Porphyrins
Sub Class	Porphyrins
Distribution of Coproporphyrinogen III 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 Coproporphyrinogen III
External Links
Pubchem CID	321
ChEBI ID	15439
KEGG ID	C03263
HMDB ID	HMDB0001261
Chemspider ID	315
MetaCyc ID	COPROPORPHYRINOGEN_III
EPA CompTox	DTXCID80103366
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 Coproporphyrinogen III

Rxn ID	KEGG Reaction	Enzyme
R03197	Uroporphyrinogen III <=> Coproporphyrinogen III + 4 CO2	Uroporphyrinogen-III carboxy-lyase
R03220	Coproporphyrinogen III + Oxygen <=> Protoporphyrinogen IX + 2 CO2 + 2 H2O	Coproporphyrinogen:oxygen oxidoreductase(decarboxylating)
R04178	Coproporphyrinogen III + 3 Oxygen <=> Coproporphyrin III + 3 Hydrogen peroxide	coproporphyrinogen-III:oxygen oxidoreductase (coproporphyrin-forming)
R06895	Coproporphyrinogen III + 2 S-Adenosyl-L-methionine <=> Protoporphyrinogen IX + 2 CO2 + 2 L-Methionine + 2 5'-Deoxyadenosine	coproporphyrinogen-III:S-adenosyl-L-methionine oxidoreductase(decarboxylating)

Table of KEGG human pathways containing Coproporphyrinogen III

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	3
hsa01100	Metabolic pathways	1
hsa01240	Biosynthesis of cofactors	1