RefMet Compound Details

MW structure	51711 (View MW Metabolite Database details)
RefMet name	Coproporphyrin I
Systematic name	3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
SMILES	Cc1c(CCC(=O)O)c2/C=C\3/C(=C(CCC(=O)O)C(=N3)/C=c\3/c(C)c(CCC(=O)O)/c(=C/C4=N/C(=C\c1[nH]2)/C(=C4C)CCC(=O)O)/[nH ]3)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	654.268966 (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	C36H38N4O8	View other entries in RefMet with this formula
InChI	InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2) 22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28- 16-,29-14-,30-13-,31-16-,32-15-
InChIKey	VORBHEGMEBOMMB-JRHDEHKPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Porphyrins
Sub Class	Porphyrins
Pubchem CID	68271
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)