RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137230
RefMet name	Septentriodine
Systematic name	(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Synonyms	PubChem Synonyms
Exact mass	700.357113 (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	C37H52N2O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68896 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-3 5(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25+ ,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1
InChIKey	SVMCGAKQNRLCHV-RIBDQKFBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]([C@H]5[C@H]6OC)([C@@]([C@H]([C@H]23)OC)(C14)O)O)OC)OC)COC(=O)c1ccccc1NC(=O)CCC(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Septentriodine 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 Septentriodine
External Links
Pubchem CID	441717
ChEBI ID	3450
KEGG ID	C08668
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)