Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52702
Common Name:	Triamcinolone acetonide
Systematic Name:	(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-6b-glycoloyl-5-hydroxy-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
RefMet Name:	Triamcinolone acetonide
Synonyms:	(11beta,16alpha)-9-fluoro-11,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione; 9-fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide; 9alpha-fluoro-11beta,21-dihydroxy-16alpha,17-isopropylidenedioxy-1,4-pregnadiene,3,20-dione; 9alpha-fluoro-11beta,21-dihydroxy-16alpha,17alpha-isopropylidenedioxypregna-1,4-diene-3,20-dione; 9alpha-fluoro-16alpha-17alpha-isopropyledenedioxyprednisolone; 9alpha-fluoro-16alpha-17alpha-isopropylidenedioxy-Delta-1-hydrocortisone; 9alpha-fluoro-16alpha-hydroxyprednisolone 16alpha,17alpha-acetonide; Triamcinolone 16,17-acetonide [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:	YNDXUCZADRHECN-JNQJZLCISA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@]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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External database links:

PubChem CID:	6436
CHEBI ID:	71418
KEGG ID:	C08183
EPA CompTox DB:	DTXCID60209113
Plant Metabolite Hub(Pmhub):	MS000001550

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