Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35296
Common Name:	Estramustine
Systematic Name:	estra-1,3,5(10)-triene-3,17beta-diol, 3-[bis(2-chloroethyl)carbamate]
RefMet Name:	Estramustine
Synonyms:	[PubChem Synonyms]
Exact Mass:	439.1681 (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:	C23H31Cl2NO3
InChIKey:	FRPJXPJMRWBBIH-RBRWEJTLSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
SMILES:	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC(=O)N(CCCl)CCCl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	259331
LIPID MAPS ID:	LMST02010038
CHEBI ID:	4868
HMDB ID:	HMDB0015327
KEGG ID:	C11228
Chemspider ID:	227635
EPA CompTox DB:	DTXCID40210101
Plant Metabolite Hub(Pmhub):	MS000022179

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