Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51914
Common Name:	Gentianine
Systematic Name:	5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
RefMet Name:	Gentianine
Synonyms:	4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone [PubChem Synonyms]
Exact Mass:	175.0633 (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:	C10H9NO2
InChIKey:	DFNZYFAJQPLJFI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyranopyridines
ClassyFire subclass:	Pyranopyridines
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=Cc1cncc2c1CCOC2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	354616
CHEBI ID:	28981
HMDB ID:	HMDB0303030
Plant Metabolite Hub(Pmhub):	MS000019205
PhytoHub ID:	PHUB000828

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.