RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139137
RefMet name	Micrococcin
Systematic name	(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyl-oct-6-enoic acid
Synonyms	PubChem Synonyms
Exact mass	1143.210046 (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	C48H49N13O9S6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70513 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(5 3-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23 )54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21+,22+,33+,34 -,35-/m0/s1
InChIKey	MQGFYNRGFWXAKA-GXSYYHJRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(/C(=O)NC[C@H](C)O)\NC(=O)c1csc(c2csc(c3ccc4c(c5csc([C@H]([C@@H](C)O)NC(=O)c6csc([C@@H](C(C)C)NC(=O)c7csc(/C(=C/C)/NC(=O)[C@H]([C@@H](C)O)NC(=O)c8csc4n8)n7)n6)n5)n3)n2)n1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Cyclic peptides
Distribution of Micrococcin 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 Micrococcin
External Links
Pubchem CID	5282052
ChEBI ID	29631
KEGG ID	C12051
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)