RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030188
RefMet name	Lycobetaine
Systematic name	N-[(1S)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide
Synonyms	PubChem Synonyms
Exact mass	266.081719 (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	C16H12NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68241 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1
InChIKey	DFQOXFIPAAMFAU-UHFFFAOYSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1C[n+]2cc3cc4c(cc3c3cc(cc1c23)O)OCO4 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzoquinolines
Sub Class	Phenanthridines
Distribution of Lycobetaine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Lycobetaine
External Links
Pubchem CID	159646
ChEBI ID	32277
KEGG ID	C12189
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)