Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44399
Common Name:	Simulansamide
Systematic Name:	N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	397.1525 (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:	C22H23NO6
InChIKey:	QNIQCCMVUPVMMU-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Benzophenanthridine alkaloids
ClassyFire subclass:	Secobenzophenanthridine alkaloids
ClassyFire direct parent:	Secobenzophenanthridine alkaloids
SMILES:	CN(C=O)c1c(ccc2cc(c(cc12)OC)OC)c1ccc(c(c1O)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5321312
HMDB ID:	HMDB0030435
Chemspider ID:	4479099
Plant Metabolite Hub(Pmhub):	MS000127838

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.