RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137341
RefMet name	Harrisonin
Systematic name	4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	516.199550 (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	C27H32O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70198 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25 ,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1
InChIKey	DYNIRWNERRSOEV-HPGFDZHLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)C(=O)[C@@]2([C@](C)(/C=C\C(=O)OC)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@@]4([C@]3(C)[C@]2(O)O1)O5)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Harrisonin 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 Harrisonin
External Links
Pubchem CID	5281308
ChEBI ID	5627
KEGG ID	C08766
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)