Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49279
Common Name:	Dehydroxymethylflazine
Systematic Name:	1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	278.0691 (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:	C16H10N2O3
InChIKey:	LTTIWDNLMMLJOI-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Harmala alkaloids
ClassyFire subclass:	Harmala alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1ccc2c(c1)c1cc(C(=O)O)nc(c3ccco3)c1[nH]2
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5488120
HMDB ID:	HMDB0041200
Chemspider ID:	4589673

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.