Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70905
Common Name:	Avermectin A2a aglycone
Systematic Name:	(2E)-1-methyl-4H-pyridine-2-carbaldehyde oxime
RefMet Name:	Avermectin A2a aglycone
Synonyms:	C11972 [PubChem Synonyms]
Exact Mass:	616.3611 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C35H52O9
InChIKey:	LYBOOCMZYUURMK-CQIJZHIDSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Milbemycins
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/4CO[C@@H]5[C@@H](C(=CC(C(=O)O3)[C@]45O)C)OC)O)O2)O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701687
CHEBI ID:	29529
KEGG ID:	C11972
Plant Metabolite Hub(Pmhub):	MS000022738

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y