Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152629
Common Name:	Moxidectin
Systematic Name:	(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Synonyms:	Moxidectina; Moxidectinum [PubChem Synonyms]
Exact Mass:	639.3771 (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:	C37H53NO8
InChIKey:	YZBLFMPOMVTDJY-LSGXYNIPSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Macrolides and analogues
ClassyFire subclass:	Milbemycins
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)/C=C(C)/[C@@H]1[C@@H](C)/C(=N/OC)/C[C@]2(C[C@@H]3C[C@@H](C/C=C(C)/C[C@@H](C)/C=C/C=C/4CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)O)O2)O1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9832912
Drugbank ID:	DB11431
CHEMBL ID:	CHEMBL2104415
Plant Metabolite Hub(Pmhub):	MS000002088

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.