Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67587
Common Name:	Eleutherin
Systematic Name:	(1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
Synonyms:	BRN 0087122; (+)-Eleutherin [PubChem Synonyms]
Exact Mass:	272.1049 (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:	C16H16O4
InChIKey:	IAJIIJBMBCZPSW-DTWKUNHWSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Isochromanequinones
ClassyFire subclass:	Benzoisochromanequinones
ClassyFire direct parent:	Benzoisochromanequinones
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1CC2=C([C@@H](C)O1)C(=O)c1c(cccc1OC)C2=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10166
KEGG ID:	C10340
EPA CompTox DB:	DTXCID20220389
Plant Metabolite Hub(Pmhub):	MS000009379

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	256.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.14
Molar Refractivity:	74.33
Fraction sp3 Carbons:	0.38
sp3 Carbons:	6

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.