Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68769
Common Name:	Compound III(S)
Systematic Name:	5-[7-[4-(4-ethyl-4,5-dihydrooxazol-2-yl)phenoxy]heptyl]-3-methyl-isoxazole
RefMet Name:	Compound III(S)
Synonyms:	ACMC-20mfwk; ACMC-20mfwl; AC1L9AGW; SureCN9863101; CHEMBL269703 [PubChem Synonyms]
Exact Mass:	370.2256 (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:	C22H30N2O3
InChIKey:	PZDSRPCFNWOUFP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Phenol ethers
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CCC1COC(=N1)c1ccc(cc1)OCCCCCCCc1cc(C)no1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441049
CHEBI ID:	3845
KEGG ID:	C06495
Plant Metabolite Hub(Pmhub):	MS000019180

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.