Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78622
Common Name:	17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one
Systematic Name:	17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one
RefMet Name:	17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	330.2559 (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:	C22H34O2
InChIKey:	WSGNVOUHNLZNHQ-OFUYBIASSA-N
SMILES:	CC1(C)C2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CCC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	225742
KEGG ID:	C15413
Plant Metabolite Hub(Pmhub):	MS000024561

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