Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53090
Common Name:	(R)-columbianetin
Systematic Name:	(8R)-8-(2-hydroxypropan-2-yl)-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
Synonyms:	(-)-columbianetin; (8R)-8,9-dihydro-8-(1-hydroxy-1-methylethyl)-2H-furo[2,3-h]1-benzopyran-2-one; Columbianetin [PubChem Synonyms]
Exact Mass:	246.0892 (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:	C14H14O4
InChIKey:	YRAQEMCYCSSHJG-LLVKDONJSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Coumarins and derivatives [C0000145]
ClassyFire subclass:	Furanocoumarins [C0000358]
ClassyFire direct parent:	Angular furanocoumarins [C0002568]
SMILES:	CC(C)([C@H]1Cc2c(ccc3ccc(=O)oc23)O1)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	442104
CHEBI ID:	3828

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	224.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	59.90 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.27
Molar Refractivity:	66.55
Fraction sp3 Carbons:	0.36
sp3 Carbons:	5

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