RefMet Compound Details

RefMet ID	RM0136055
MW structure	37593 (View MW Metabolite Database details)
RefMet name	Uroporphyrinogen III
Systematic name	3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-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
SMILES	C(CC(=O)O)c1c(CC(=O)O)c2Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC(=O)O)c(Cc5c(CC(=O)O)c(CCC(=O)O)c(Cc1[nH]2 )[nH]5)[nH]4)[nH]3   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	836.275236 (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	C40H44N4O16	View other entries in RefMet with this formula
InChI	InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-4 0(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)( H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey	HUHWZXWWOFSFKF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Porphyrins
Sub Class	Porphyrins
Pubchem CID	1179
ChEBI ID	15437
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Uroporphyrinogen III

Rxn ID	KEGG Reaction	Enzyme
R03165	Hydroxymethylbilane <=> Uroporphyrinogen III + H2O	Hydroxymethylbilane hydro-lyase(cyclizing)
R03197	Uroporphyrinogen III <=> Coproporphyrinogen III + 4 CO2	Uroporphyrinogen-III carboxy-lyase

Table of KEGG human pathways containing Uroporphyrinogen III

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	2