Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69203
Common Name:	Gigantine
Systematic Name:	(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-ol
RefMet Name:	Gigantine
Synonyms:	AC1L9CGW; C09445 [PubChem Synonyms]
Exact Mass:	237.1365 (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:	C13H19NO3
InChIKey:	HRJQUAXWKYISJC-QMMMGPOBSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Tetrahydroisoquinolines
ClassyFire subclass:	Tetrahydroisoquinolines
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@H]1c2cc(c(c(c2CCN1C)O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442237
CHEBI ID:	5351
KEGG ID:	C09445
EPA CompTox DB:	DTXCID20819616
Plant Metabolite Hub(Pmhub):	MS000020722

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.