Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145621
Common Name:	Dienestrol
Systematic Name:	4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
Synonyms:	4,4'-Hydroxy-?,?-diphenyl-?,?-hexadiene; alpha-dienestrol diacetate; Cycladiene; Dehydrostilbestrol; Diènestrol; Dienestrol; Dienestrolum; p,p'-(Diethylideneethylene)diphenol [PubChem Synonyms]
Exact Mass:	266.1307 (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:	C18H18O2
InChIKey:	NFDFQCUYFHCNBW-SCGPFSFSSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
SMILES:	C/C=C(\c1ccc(cc1)O)/C(=C/C)/c1ccc(cc1)O
Studies:	Available studies(via PubChem CID)

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PubChem CID:	667476
Drugbank ID:	DB00890

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