RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0205089
RefMet name	Labriformin
Synonyms	PubChem Synonyms
Exact mass	617.229470 (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	C31H39NO10S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	210697 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	BGKAKFOJZRBENJ-ADQNCTGXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]1C[C@@H]4C[C@H]5[C@@]6([C@H]([C@@H](C(=O)[C@]7(C)[C@H](CC[C@]67O)C6=CC(=O)OC6)O)[C@@]4(C)C[C@H]1O3)O5)O)N=CCS2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cardanolides
Distribution of Labriformin 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 Labriformin
External Links
Pubchem CID	162901184
LIPID MAPS	LMST01120067
ChEBI ID	6346
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)