RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0056170
RefMet name	Avermectin A2a aglycone
Systematic name	(2E)-1-methyl-4H-pyridine-2-carbaldehyde oxime
Synonyms	PubChem Synonyms
Exact mass	616.361133 (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	C35H52O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70905 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C35H52O9/c1-8-19(2)30-23(6)28(36)17-34(44-30)16-26-15-25(43-34)13-12-21(4)29(37)20(3)10-9-11-24-18-41-32-31(40-7)22(5)14- 27(33(38)42-26)35(24,32)39/h9-12,14,19-20,23,25-32,36-37,39H,8,13,15-18H2,1-7H3/b10-9+,21-12+,24-11+/t19?,20-,23-,25+,26-,27?,28-, 29-,30+,31+,32+,34-,35+/m0/s1
InChIKey	LYBOOCMZYUURMK-CQIJZHIDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(C)[C@@H]1[C@@H](C)[C@H](C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=CC(C(=O)O3)[C@]45O)C)OC)O)O2)O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Avermectin A2a aglycone 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 Avermectin A2a aglycone
External Links
Pubchem CID	118701687
ChEBI ID	29529
KEGG ID	C11972
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)