Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69167
Common Name:	Amurensine
Systematic Name:	(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
RefMet Name:	Amurensine
Synonyms:	C09333 [PubChem Synonyms]
Exact Mass:	325.1314 (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:	C19H19NO4
InChIKey:	BXWVSGUITWLTOD-LOACHALJSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Dibenzocycloheptenes
ClassyFire subclass:	Dibenzocycloheptenes
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CC2c3cc(c(cc3C[C@H]1c1cc3c(cc21)OCO3)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701332
CHEBI ID:	2688
KEGG ID:	C09333
EPA CompTox DB:	DTXCID40964253
Plant Metabolite Hub(Pmhub):	MS000020627

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.