Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	143758
Common Name:	Koninginin A
Systematic Name:	(1S,2R,5S,6S,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	284.1988 (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:	C16H28O4
InChIKey:	GBDGOAVPCDIMFE-SBOZNWLOSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Oxepanes
ClassyFire subclass:	Oxepanes
ClassyFire direct parent:	Oxepanes
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@@]3(O1)O2)O)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10934979
EPA CompTox DB:	DTXCID901035657
Plant Metabolite Hub(Pmhub):	MS000013611

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.