RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108645
RefMet name	Protoveratrine A
Systematic name	1,3-dianilinourea
Synonyms	PubChem Synonyms
Exact mass	793.424856 (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	C41H63NO14	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67573 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44) 29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24?,25?,2 6-,27?,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
InChIKey	HYTGGNIMZXFORS-AYHKOJMMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H](C)C(=O)O[C@H]1[C@@H](C2[C@@H](CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@@]34[C@@H]([C@@H]([C@@H]([C@H]5[C@]3(C)CC[C@@H]([C@@]5(O)O4)OC(=O)[C@](C)(CC)O)OC(=O)C)OC(=O)C)[C@]12O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Alkaloids
Sub Class	Other alkaloids
Distribution of Protoveratrine 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 Protoveratrine A
External Links
Pubchem CID	118701029
ChEBI ID	8594
KEGG ID	C10815
Spectral data for Protoveratrine A standards
BMRB ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)