RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0158587
RefMet name	Turgorin
Systematic name	[(2R,3S,4S,5R,6S)-6-(4-carboxy-2,6-dihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl sulfate
Synonyms	PubChem Synonyms
Exact mass	411.023337 (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	C13H15O13S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69579 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H ,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1
InChIKey	PCNPDUJUHNLVNS-YANYRWCTSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(cc(c(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])O1)O)O)O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Organooxygen compounds
Distribution of Turgorin 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 Turgorin
External Links
Pubchem CID	442990
ChEBI ID	9780
KEGG ID	C10837
EPA CompTox	DTXCID80964459
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)