RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137337
RefMet name	Tentoxin
Systematic name	(3S,6S,12Z)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Synonyms	PubChem Synonyms
Exact mass	414.226706 (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	C22H30N4O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70152 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11, 13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
InChIKey	SIIRBDOFKDACOK-LFXZBHHUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C[C@H]1C(=O)N(C)/C(=C\c2ccccc2)/C(=O)NCC(=O)N(C)[C@@H](C)C(=O)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 Tentoxin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Tentoxin
External Links
Pubchem CID	5281143
ChEBI ID	9439
KEGG ID	C08441
EPA CompTox	DTXCID901332879
Spectral data for Tentoxin standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)