Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26472
Common Name:	Distemonanthin
Systematic Name:	4,7,8,10-tetrahydroxy-9-methoxyisochromeno[4,3-b]chromene-3,5-dione
RefMet Name:	Distemonanthin
Synonyms:	[PubChem Synonyms]
Exact Mass:	358.0325 (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:	C17H10O9
InChIKey:	SLUGCDLLXDGNNT-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1c(O)c2c(cc1O)OC1=C(OC(=O)c3c1ccc(O)c3O)C2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135873706
LIPID MAPS ID:	LMPK12113389
CHEBI ID:	166626
Plant Metabolite Hub(Pmhub):	MS000029534

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	4
Rotatable Bonds:	1
van der Waals Molecular volume:	264.97 Å3 molecule-1
Toplogical Polar Sufrace Area:	150.57 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	3.68
Molar Refractivity:	89.46
Fraction sp3 Carbons:	0.06
sp3 Carbons:	1

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