Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67677
Common Name:	Triamcinolone hexacetonide
Systematic Name:	Pregna-1,4-diene-3,20-dione,21-(3,3-dimethyl-1-oxobutoxy)-9-fluoro-11-hydroxy-16,17-[(1-methylethylidene)bis(oxy)]-,(11b,16a)-
RefMet Name:	Triamcinolone hexacetonide
Synonyms:	Aristospan; TATBA; Lederspan; Tiamcinoloni hexacetonidum [INN] [PubChem Synonyms]
Exact Mass:	532.2836 (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:	C30H41FO7
InChIKey:	TZIZWYVVGLXXFV-FLRHRWPCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	CC(C)(C)CC(=O)OCC(=O)[C@@]12[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]4([C@H](C[C@]13C)O)F)OC(C)(C)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21826
CHEBI ID:	9670
HMDB ID:	HMDB0248600
KEGG ID:	C08185
EPA CompTox DB:	DTXCID90210297
Plant Metabolite Hub(Pmhub):	MS000001548

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	520.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.27 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	6.12
Molar Refractivity:	139.59
Fraction sp3 Carbons:	0.77
sp3 Carbons:	23

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