Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55007
Common Name:	Cortancyl
Systematic Name:	17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl acetate
RefMet Name:	Cortancyl
Synonyms:	1,4-Pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate; 21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione; Cortancyl; Prednisone 21-acetate; delta'-Dehydrocortisone acetate; delta1-Cortisone-21-acetate [PubChem Synonyms]
Exact Mass:	400.1886 (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:	C23H28O6
InChIKey:	MOVRKLZUVNCBIP-RFZYENFJSA-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(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91438
CHEBI ID:	34655
KEGG ID:	C14668
Plant Metabolite Hub(Pmhub):	MS000023898

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