Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69499
Common Name:	Magnoshinin
Systematic Name:	(1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene
RefMet Name:	Magnoshinin
Synonyms:	AC1L9DLK; C10658 [PubChem Synonyms]
Exact Mass:	414.2042 (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:	C24H30O6
InChIKey:	MWJAXRZVJODRGN-XLEXHMCLSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Aryltetralin lignans
ClassyFire subclass:	Aryltetralin lignans
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	CC1=Cc2c(cc(c(c2C([C@H]1C)c1cc(c(cc1OC)OC)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701424
CHEBI ID:	6645
KEGG ID:	C10658
Plant Metabolite Hub(Pmhub):	MS000021815

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	399.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	55.38 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	4.92
Molar Refractivity:	116.85
Fraction sp3 Carbons:	0.42
sp3 Carbons:	10

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.