Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53070
Common Name:	Cinchonidine
Systematic Name:	(8alpha,9R)-cinchonan-9-ol
RefMet Name:	Cinchonidine
Synonyms:	(-)-cinchonidine; (8S,9R)-cinchonan-9-ol; (8S,9R)-cinchonidine; (R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol; Cinchonidine; L-cinchonidine; alpha-quinidine; cinchovatine [PubChem Synonyms]
Exact Mass:	294.1732 (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:	C19H22N2O
InChIKey:	KMPWYEUPVWOPIM-KODHJQJWSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Cinchona alkaloids
ClassyFire subclass:	Cinchona alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2ccccc12)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101744
CHEBI ID:	3703
HMDB ID:	HMDB0030282
Natural Products Atlas ID:	NP009420
NP-MRD ID(NMR):	NP0010217
Plant Metabolite Hub(Pmhub):	MS000000849

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.