Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35295
Common Name:	Quinestrol
Systematic Name:	3-o-cyclopentyl-17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol
RefMet Name:	Quinestrol
Synonyms:	[PubChem Synonyms]
Exact Mass:	364.2402 (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:	C25H32O2
InChIKey:	PWZUUYSISTUNDW-VAFBSOEGSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
SMILES:	C#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)OC1CCCC1)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9046
LIPID MAPS ID:	LMST02010037
CHEBI ID:	8716
HMDB ID:	HMDB0015579
KEGG ID:	C07619
Chemspider ID:	8694
EPA CompTox DB:	DTXCID90210111
Plant Metabolite Hub(Pmhub):	MS000019612

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