RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136788
RefMet name	Precorrin-4
Systematic name	3,3',3'',3'''-[(2S,3S,7S,17R)-1-acetyl-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-18,19-didehydrocorrin-3,8,13,17-tetrayl]tetrapropanoic acid
Synonyms	PubChem Synonyms
Exact mass	908.332746 (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	C44H52N4O17	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50496 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-2 8-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,5 0,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1
InChIKey	IOBDBIPWYQGVMM-VLMJWMIZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)C12C3=C(CC(=O)O)[C@@](C)(CCC(=O)O)C(=N3)Cc3c(CCC(=O)O)c(CC(=O)O)c(CC4=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N4)/C=C(/[C@@H](CCC(=O)O)[C@]1(C)CC(=O)O)\N2)[nH]3 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Tetrapyrroles
Distribution of Precorrin-4 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 Precorrin-4
External Links
Pubchem CID	5280930
ChEBI ID	16430
KEGG ID	C06407
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)