Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54926
Common Name:	16alpha,17alpha-dihydroxyprogesterone acetophenide
Systematic Name:	16alpha,17-(1-phenylethane-1,1-diyldioxy)pregn-4-ene-3,20-dione
RefMet Name:	16alpha,17alpha-Dihydroxyprogesterone acetophenide
Synonyms:	16alpha,17alpha-Dihydroxyprogesterone acetophenide [PubChem Synonyms]
Exact Mass:	448.2614 (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:	C29H36O4
InChIKey:	AHBKIEXBQNRDNL-BXXPAUNWSA-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)[C@@]12[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]13C)OC(C)(c1ccccc1)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	102011
CHEBI ID:	34168
KEGG ID:	C14674
Plant Metabolite Hub(Pmhub):	MS000023904

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