Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78539
Common Name:	Oblongine chloride
Systematic Name:	(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
RefMet Name:	Oblongine chloride
Synonyms:	Oblongine [PubChem Synonyms]
Exact Mass:	349.1445 (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:	C19H24ClNO3
InChIKey:	UWPGKSRZKKLEFW-NTISSMGPSA-N
ClassyFire superclass:	Alkaloids
ClassyFire subclass:	Tyrosine alkaloids
ClassyFire direct parent:	Isoquinoline alkaloids
SMILES:	C[N+]1(C)CCc2ccc(c(c2[C@@H]1Cc1ccc(cc1)O)O)OC.[Cl-]
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	145453487
CHEBI ID:	166551
HMDB ID:	HMDB0040697
Chemspider ID:	151607

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.