Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21297
Common Name:	Avermectin A1a
Systematic Name:	(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
RefMet Name:	Avermectin A1a
Synonyms:	[PubChem Synonyms]
Exact Mass:	886.5079 (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:	C49H74O14
InChIKey:	AFSHKCWTGFDXJR-BWFQMGBFSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC(C)[C@@H]1[C@@H](C)C=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(=C[C@@H](C(=O)O3)[C@]45O)C)OC)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11239973
LIPID MAPS ID:	LMPK04000025
CHEBI ID:	29522
HMDB ID:	HMDB0242563
KEGG ID:	C11984
NP-MRD ID(NMR):	NP0021427
EPA CompTox DB:	DTXCID601065063
Plant Metabolite Hub(Pmhub):	MS000022750

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