RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128842
RefMet name	Scutianine F
Systematic name	(2S)-N-[(2Z,6S,9S,10S)-6-benzyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-1-[(2S)-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
Synonyms	PubChem Synonyms
Exact mass	651.342070 (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	C38H45N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70354 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)3 5(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/b21-20-/t30 -,31-,32-,33-,34-/m0/s1
InChIKey	OKWFLKIFQAURIN-RQXRXZBQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC 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 Scutianine F 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 Scutianine F
External Links
Pubchem CID	5281596
ChEBI ID	9063
KEGG ID	C10014
EPA CompTox	DTXCID401321382
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)