RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157567
RefMet name	Mucronine A
Systematic name	(3S,6S,9S,12Z)-9-benzyl-3-(dimethylamino)-17-methoxy-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	506.289306 (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	C29H38N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70350 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-2 6/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26?/m0/s1
InChIKey	ZGVZGFFCCVLGFC-ORCBNIMNSA-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)N(C)C)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 A 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 A
External Links
Pubchem CID	118701586
ChEBI ID	7012
KEGG ID	C10009
EPA CompTox	DTXCID001321378
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)