Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42588
Common Name:	Flunisolide
Systematic Name:	(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one
RefMet Name:	Flunisolide
Synonyms:	[PubChem Synonyms]
Exact Mass:	434.2105 (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:	C24H31FO6
InChIKey:	XSFJVAJPIHIPKU-XWCQMRHXSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C21 Steroids
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](C5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](C[C@]3(C)[C@]2(C(=O)CO)O1)O)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	82153
CHEBI ID:	5106
HMDB ID:	HMDB0014326
KEGG ID:	C07005
Chemspider ID:	74144
EPA CompTox DB:	DTXCID60209956
Plant Metabolite Hub(Pmhub):	MS000004609

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	410.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.20 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	3.99
Molar Refractivity:	111.58
Fraction sp3 Carbons:	0.75
sp3 Carbons:	18

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