Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	125232
Common Name:	2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline
Systematic Name:	2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	355.1784 (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:	C21H25NO4
InChIKey:	AEQDJSLRWYMAQI-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Protoberberine alkaloids and derivatives
ClassyFire subclass:	Protoberberine alkaloids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	COc1ccc2CC3c4cc(c(cc4CCN3Cc2c1OC)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5417
HMDB ID:	HMDB0250799
CHEMBL ID:	CHEMBL187892
Plant Metabolite Hub(Pmhub):	MS000009751

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.