RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137219
RefMet name	Crotanecine
Alternative name	NSC697380
Systematic name	(1S,2R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine-1,2-diol
Synonyms	PubChem Synonyms
Exact mass	171.089543 (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	C8H13NO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68487 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7?,8-/m1/s1
InChIKey	VMWCRDCGNVMCGJ-OECOWPMFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=C(CO)C2[C@@H]([C@@H](CN2C1)O)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 Crotanecine 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 Crotanecine
External Links
Pubchem CID	118701157
ChEBI ID	3925
KEGG ID	C10284
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)