Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	141619
Common Name:	Erysovine
Systematic Name:	(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	299.1521 (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:	C18H21NO3
InChIKey:	IHPMURIXWRKEKD-KSSFIOAISA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Erythrina alkaloids
ClassyFire subclass:	Erythrinanes
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CO[C@H]1C=CC2=CCN3CCc4cc(c(cc4[C@]23C1)O)OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5317203
NP-MRD ID(NMR):	NP0040432
CHEMBL ID:	CHEMBL517778
Plant Metabolite Hub(Pmhub):	MS000216933

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.