Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69353
Common Name:	Karwinskione
Systematic Name:	7-(7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
RefMet Name:	Karwinskione
Synonyms:	C09944; AC1L9D0E [PubChem Synonyms]
Exact Mass:	528.2148 (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:	C32H32O7
InChIKey:	XFQXBYAOHZIDSQ-UHFFFAOYSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds [C0001392]
ClassyFire class:	Arylnaphthalene lignans [C0001610]
ClassyFire subclass:	Arylnaphthalene lignans [C0001610]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC1Cc2c(cc3c(cc(cc3OC)OC)c2c2ccc3cc4CC(C)(CC(=O)c4c(c3c2O)O)O)C(C)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442524
KEGG ID:	C09944
EPA CompTox DB:	DTXCID70964347
Plant Metabolite Hub(Pmhub):	MS000021157

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	498.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	107.52 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	6.31
Molar Refractivity:	149.96
Fraction sp3 Carbons:	0.34
sp3 Carbons:	11

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