RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137294
RefMet name	Dalpanin
Systematic name	5,7-dihydroxy-3-[6-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrobenzofuran-5-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chroman-4-one
Synonyms	PubChem Synonyms
Exact mass	534.173730 (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	C26H30O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69451 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H30O12/c1-26(2,35)17-4-9-3-10(12(28)6-15(9)37-17)11-8-36-24-18(20(11)31)13(29)5-14(30)19(24)25-23(34)22(33)21(32)16(7- 27)38-25/h3,5-6,11,16-17,21-23,25,27-30,32-35H,4,7-8H2,1-2H3/t11?,16-,17?,21-,22+,23-,25+/m1/s1
InChIKey	FBAPMDCZDDOJRF-VEWMLLAHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(C1Cc2cc(C3COc4c(c(cc(c4[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)C3=O)c(cc2O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Lignans
Main Class	Lignan glycosides
Sub Class	Lignan glycosides
Distribution of Dalpanin 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 Dalpanin
External Links
Pubchem CID	442769
LIPID MAPS	LMPK12050477
ChEBI ID	4310
KEGG ID	C10416
EPA CompTox	DTXCID40964394
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)