RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157989
RefMet name	Grandidentatin
Systematic name	[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms	PubChem Synonyms
Exact mass	424.173335 (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	C21H28O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70431 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26- 27H,1-4,11H2/b10-7+/t14-,15+,16+,18+,19-,20+,21+/m0/s1
InChIKey	ZTMPDTJBTNGZJH-QMZLQNRASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1CC[C@H]([C@H](C1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC(=O)/C=C/c1ccc(cc1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Grandidentatin 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 Grandidentatin
External Links
Pubchem CID	5281776
ChEBI ID	5534
KEGG ID	C10463
EPA CompTox	DTXCID201070381
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)