Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70327
Common Name:	Enicoflavine
Systematic Name:	2-[(3E)-3-(aminomethylene)-4-hydroxy-2-oxo-tetrahydropyran-4-yl]but-3-enal
RefMet Name:	Enicoflavine
Synonyms:	AC1NQYMV; C09946 [PubChem Synonyms]
Exact Mass:	211.0845 (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:	C10H13NO4
InChIKey:	GBJQPSBGSKNYHV-YVMONPNESA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Lactones
ClassyFire subclass:	Delta valerolactones
ClassyFire direct parent:	Delta valerolactones
SMILES:	C=CC(C=O)C1(CCOC(=O)/C/1=C/N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281564
CHEBI ID:	4794
KEGG ID:	C09946
Plant Metabolite Hub(Pmhub):	MS000021159

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.