RefMet Compound Details

MW structure	58266 (View MW Metabolite Database details)
RefMet name	Precorrin-1
Systematic name	3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
SMILES	C[C@]1(CC(=O)O)[C@H](CCC(=O)O)C2=N/C/1=C\c1c(CC(=O)O)c(CCC(=O)O)c(Cc3c(CCC(=O)O)c(CC(=O)O)c(Cc4c(CCC(=O)O)c(CC (=O)O)c(C2)[nH]4)[nH]3)[nH]1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	850.290881 (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	C41H46N4O16	View other entries in RefMet with this formula
InChI	InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2- 6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H, 50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1
InChIKey	CJLVUWULFKHGFB-NZCAJUPMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Tetrapyrroles
Pubchem CID	11954200
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)