Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69859
Common Name:	Arnottin II
Systematic Name:	(6R)-6',7'-dimethoxyspiro[benzo[f][1,3]benzodioxole-6,3'-isobenzofuran]-1',5-dione
Synonyms:	AC1L9F40; C12258 [PubChem Synonyms]
Exact Mass:	366.0740 (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:	C20H14O7
InChIKey:	JEHSMJTYFMMHKE-HXUWFJFHSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzofurans
ClassyFire subclass:	Benzofuranones
ClassyFire direct parent:	Benzofuranones
SMILES:	COc1ccc2c(c1OC)C(=O)O[C@@]12C=Cc2cc3c(cc2C1=O)OCO3
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443743
KEGG ID:	C12258
Plant Metabolite Hub(Pmhub):	MS000022970

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.