RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155918
RefMet name	CHEMBL296286
Systematic name	(4R,5S,6S,7S,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Synonyms	PubChem Synonyms
Exact mass	567.377118 (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	C31H53NO8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71051 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7 )38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s 1
InChIKey	BMKVJAXXBOWJEE-BPFVPZITSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@H](C)[C@@H](CC)OC(=O)C[C@H]([C@H](C)[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)N(C)C)O)O)/C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Monosaccharides
Distribution of CHEMBL296286 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 CHEMBL296286
External Links
Pubchem CID	21669911
ChEBI ID	29491
KEGG ID	C12001
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)