Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53444
Common Name:	Spinosyn A
Systematic Name:	(2R,3aS,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-9-ethyl-14-methyl-7,15-dioxo-2,3,3a,5a,5b,6,7,9,10,11,12,13,14,15,16a,16b-hexadecahydro-1H-as-indaceno[3,2-d]oxacyclododecin-2-yl 6-deoxy-2,3,4-tri-O-methyl-alpha-L-mannopyranoside
RefMet Name:	Spinosyn A
Synonyms:	A 83543A; Spinosad factor A; Spinosyn A; lepicidin A [PubChem Synonyms]
Exact Mass:	731.4608 (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:	C41H65NO10
InChIKey:	SRJQTHAZUNRMPR-UYQKXTDMSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Macrolides
LIPID MAPS subclass:	Macrolides
Massbank MS spectra:	View MS spectra
SMILES:	CC[C@H]1CCC[C@@H]([C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@H](C[C@@H]34)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)OC)OC)OC)[C@@H]2CC(=O)O1)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443059
CHEBI ID:	9230
KEGG ID:	C11054
EPA CompTox DB:	DTXCID40209595
Plant Metabolite Hub(Pmhub):	MS000004173

Calculated physicochemical properties (?):

Heavy Atoms:	52
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	732.04 Å3 molecule-1
Toplogical Polar Sufrace Area:	117.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	11
logP:	8.64
Molar Refractivity:	199.86
Fraction sp3 Carbons:	0.85
sp3 Carbons:	35

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