Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68938
Common Name:	Bruceoside A
Systematic Name:	4,6,7,8-tetramethoxydibenzofuran-3-ol
RefMet Name:	Bruceoside A
Synonyms:	Bruceoside-A; AC1L9BNS; CHEMBL504960; LS-109750 [PubChem Synonyms]
Exact Mass:	682.2473 (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:	C32H42O16
InChIKey:	AKSGLPBROCFVSE-TUHDNREHSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Naphthopyrans
ClassyFire subclass:	Naphthopyranones
ClassyFire direct parent:	Naphthopyranone glycosides
SMILES:	CC(=CC(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)C=C(C(=O)[C@@H](C)[C@@H]2C[C@H]3OC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)C(=O)OC)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441789
CHEBI ID:	3192
KEGG ID:	C08753
Plant Metabolite Hub(Pmhub):	MS000020161

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.