Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22134
Common Name:	Sciadopitysin
Systematic Name:	5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
RefMet Name:	Sciadopitysin
Synonyms:	[PubChem Synonyms]
Exact Mass:	580.1369 (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:	C33H24O10
InChIKey:	YCXRBCHEOFVYEN-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Biflavonoids and polyflavonoids [PK1204]
SMILES:	COc1ccc(cc1)c1cc(=O)c2c(cc(c(c3cc(ccc3OC)c3cc(=O)c4c(cc(cc4o3)OC)O)c2o1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281696
LIPID MAPS ID:	LMPK12040006
CHEBI ID:	9050
KEGG ID:	C10182
EPA CompTox DB:	DTXCID30122587
Plant Metabolite Hub(Pmhub):	MS000021443

Calculated physicochemical properties (?):

Heavy Atoms:	43
Rings:	6
Aromatic Rings:	6
Rotatable Bonds:	6
van der Waals Molecular volume:	485.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	148.80 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	10
logP:	7.84
Molar Refractivity:	159.70
Fraction sp3 Carbons:	0.09
sp3 Carbons:	3

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