RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135247
RefMet name	Nevadensin 5-gentiobioside
Systematic name	7-hydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Synonyms	PubChem Synonyms
Exact mass	668.195255 (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	C30H36O17	View other entries in RefMet with this formula
Molecular descriptors
Molfile	24522 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H36O17/c1-40-12-6-4-11(5-7-12)14-8-13(32)17-25(44-14)27(41-2)24(39)28(42-3)26(17)47-30-23(38)21(36)19(34)16(46-30)10-4 3-29-22(37)20(35)18(33)15(9-31)45-29/h4-8,15-16,18-23,29-31,33-39H,9-10H2,1-3H3/t15?,16?,18-,19-,20+,21+,22?,23?,29-,30+/m1/s1
InChIKey	PDOZWYOOYIYRHV-VQTCWHLBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1ccc(cc1)c1cc(=O)c2c(c(c(c(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)O)O)O)OC)O)OC)o1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Flavones
Distribution of Nevadensin 5-gentiobioside 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 Nevadensin 5-gentiobioside
External Links
Pubchem CID	44258632
LIPID MAPS	LMPK12111439
ChEBI ID	166634
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)