RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137356
RefMet name	Mucronine B
Systematic name	(3S,6S,9S,12Z)-9-benzyl-17-methoxy-3-(methylamino)-6-[(1S)-1-methylpropyl]-5,8,11-triazabicyclo[12.3.1]octadeca-1(17),12,14(18),15-tetraene-4,7,10-trione
Synonyms	PubChem Synonyms
Exact mass	492.273656 (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	C28H36N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70351 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h 6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b14-13-/t18-,22-,23-,25?/m0/s1
InChIKey	HBLUGHSSFJXCOA-WELUSKMASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](C)C1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(c(c2)C[C@@H](C(=O)N1)NC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Mucronine B 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 Mucronine B
External Links
Pubchem CID	118701587
ChEBI ID	7013
KEGG ID	C10010
EPA CompTox	DTXCID701321379
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)