Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44368
Common Name:	Cepharadione B
Systematic Name:	15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	321.1001 (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:	C19H15NO4
InChIKey:	AFKGBLKLNRDQFN-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Aporphines
ClassyFire subclass:	4,5-dioxoaporphines
ClassyFire direct parent:	4,5-dioxoaporphines
SMILES:	Cn1c2cc3ccccc3c3c2c(cc(c3OC)OC)c(=O)c1=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	189151
CHEBI ID:	503150
HMDB ID:	HMDB0030391
Chemspider ID:	164349
EPA CompTox DB:	DTXCID20126650
Plant Metabolite Hub(Pmhub):	MS000223639

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.