Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67980
Common Name:	Fluocinolone
Systematic Name:	(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
RefMet Name:	Fluocinolone
Synonyms:	6-alpha-Fluorotriamcinolone; EINECS 212-362-9 [PubChem Synonyms]
Exact Mass:	412.1697 (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:	C21H26F2O6
InChIKey:	UUOUOERPONYGOS-CLCRDYEYSA-N
LIPID MAPS Category:	Sterol Lipids
LIPID MAPS mainclass:	Steroids
LIPID MAPS subclass:	C21 Steroids
SMILES:	C[C@]12C=CC(=O)C=C1[C@H](C[C@H]1[C@@H]3C[C@H]([C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@]21F)O)O)O)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91488
CHEBI ID:	5108
HMDB ID:	HMDB0252347
KEGG ID:	C07006
Plant Metabolite Hub(Pmhub):	MS000019430

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	376.74 Å3 molecule-1
Toplogical Polar Sufrace Area:	115.06 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	6
logP:	2.29
Molar Refractivity:	100.12
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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