RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108797
RefMet name	Protoverine
Systematic name	(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Synonyms	PubChem Synonyms
Exact mass	525.293782 (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	C27H43NO9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69574 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27 (20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13?,14?,15-,16?,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
InChIKey	CKJAABZFXLMMCS-NNBGLRKLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1CCC2[C@](C)(C3[C@@H](CN2C1)C1C[C@@]24[C@@H]([C@@H]([C@@H]([C@H]5[C@]2(C)CC[C@@H]([C@@]5(O)O4)O)O)O)[C@@]1([C@H]([C@@H]3O)O)O)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 Protoverine 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 Protoverine
External Links
Pubchem CID	118701447
ChEBI ID	8596
KEGG ID	C10817
EPA CompTox	DTXCID90209328
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)