RefMet Compound Details

MW structure	55801 (View MW Metabolite Database details)
RefMet name	Chlorophyllide b
Systematic name	3-[(3R,8Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12-formyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraza-22-aluminaheptacyclo[18.2.1.15,8.110,13.115,18.02,6.07,23]hexacosa-1,5,8,10(26),11,13,15,17,19-decaen-22-yl]propanoic acid
SMILES	C=Cc1c(C)c2/C=C\3/[C@@H](C)[C@H](CCC(=O)O)C(=N3)C3=c4c(c(C)/c/5=C/C6=N/C(=C\c1n2[Mg]n45)/C(=C6CC)C=O)C(=O)[C@@ H]3C(=O)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	628.217231 (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	C35H32MgN4O6	View other entries in RefMet with this formula
InChI	InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19 (8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-2/t16-,20-,31+;/m0./ s1
InChIKey	QPDWBRHRBKXUNS-IEEIVXFASA-L	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Metallotetrapyrroles
Pubchem CID	15775275
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)