Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70222
Common Name:	C-Curarine
Systematic Name:	4-[(6-methoxy-9H-pyrido[3,4-b]indol-1-yl)methyl]phenol
RefMet Name:	C-Curarine
Synonyms:	C09144 [PubChem Synonyms]
Exact Mass:	596.3515 (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:	C40H44N4O
InChIKey:	DWELRYDMYVJVSL-KMZDILGASA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Strychnos alkaloids
ClassyFire subclass:	Strychnos alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C/C=C /C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6C7CC8[C@@]9(CC[N@@+]8(C)C/C/7=C/C)c7ccccc7N7C=C(C1CC23)[C@@]45O[C@]697
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701520
CHEBI ID:	3253
KEGG ID:	C09144
Plant Metabolite Hub(Pmhub):	MS000020488

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.