Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69164
Common Name:	Aknadicine
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:	Aknadicine
Synonyms:	AC1L9CCN; C09325 [PubChem Synonyms]
Exact Mass:	345.1576 (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:	C19H23NO5
InChIKey:	KTRLYLXLXTXHPM-RBUKOAKNSA-N
ClassyFire superclass:	Homogeneous non-metal compounds
ClassyFire class:	Homogeneous other non-metal compounds
ClassyFire subclass:	Homogeneous other non-metal compounds
ClassyFire direct parent:	null
SMILES:	COc1ccc2CC[C@@]34C(=C(C(=O)C[C@@]3(CCN4)c2c1O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442156
CHEBI ID:	2529
KEGG ID:	C09325
EPA CompTox DB:	DTXCID90964248
Plant Metabolite Hub(Pmhub):	MS000020620

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.