RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118045
RefMet name	Fulvine
Systematic name	4,5-dihydroxy-3,8-dimethyl-naphthalene-1,2-dione
Synonyms	PubChem Synonyms
Exact mass	309.157623 (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	C16H23NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69428 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13- ,16+/m1/s1
InChIKey	PSUFRPOAICRSTC-ZLGRWFNRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C(=O)OCC2=CCN3CC[C@H]([C@@H]23)OC(=O)[C@H](C)[C@@]1(C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pyrrolizines
Sub Class	Pyrrolizines
Distribution of Fulvine 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 Fulvine
External Links
Pubchem CID	442726
ChEBI ID	5187
KEGG ID	C10304
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)