Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	158679
Common Name:	(7R,8R)-1,8-epoxy-11-hydroxy-sydonic acid
Systematic Name:	(2R,3R)-3-hydroxy-2-(3-hydroxy-3-methylbutyl)-3-methyl-2H-1-benzofuran-6-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	280.1311 (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:	C15H20O5
InChIKey:	NYZBAJUQYRYTMU-IUODEOHRSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Coumarans
ClassyFire subclass:	Coumarans
ClassyFire direct parent:	Coumarans
SMILES:	CC(C)(CC[C@@H]1[C@@](C)(c2ccc(cc2O1)C(=O)O)O)O
Studies:	-

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PubChem CID:	146682509
Natural Products Atlas ID:	NPA026041

Calculated physicochemical properties:

No data available

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.