Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21291
Common Name:	Avermectin A2b
Systematic Name:	(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',24-dihydroxy-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
RefMet Name:	Avermectin A2b
Synonyms:	[PubChem Synonyms]
Exact Mass:	890.5028 (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:	C48H74O15
InChIKey:	QUTFLJHOCPQPEW-WUSILSRKSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
SMILES:	CC(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(=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)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953975
LIPID MAPS ID:	LMPK04000019
CHEBI ID:	29531
KEGG ID:	C11960
Plant Metabolite Hub(Pmhub):	MS000022726

Calculated physicochemical properties (?):

Heavy Atoms:	63
Rings:	7
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	871.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	191.71 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	15
logP:	9.99
Molar Refractivity:	238.16
Fraction sp3 Carbons:	0.81
sp3 Carbons:	39

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