Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35297
Common Name:	Estradiol valerate
Systematic Name:	17-pentanoyl-estra-1,3,5(10)-triene-3,17beta-diol
RefMet Name:	Estradiol valerate
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.2351 (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:	C23H32O3
InChIKey:	RSEPBGGWRJCQGY-RBRWEJTLSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
SMILES:	CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[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:	13791
LIPID MAPS ID:	LMST02010039
CHEBI ID:	31561
HMDB ID:	HMDB0303648
KEGG ID:	C12859
EPA CompTox DB:	DTXCID50209248
Plant Metabolite Hub(Pmhub):	MS000023174

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