Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35290
Common Name:	6beta-Hydroxyestradiol-17beta
Systematic Name:	estra-1,3,5(10)-triene-3,6beta,17beta-triol
RefMet Name:	6beta-Hydroxyestradiol-17beta
Synonyms:	[PubChem Synonyms]
Exact Mass:	288.1725 (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:	C18H24O3
InChIKey:	QZZRQURPSRWTLG-UXCAXZQLSA-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(cc4[C@@H](C[C@H]3[C@@H]1CC[C@@H]2O)O)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:	440168
LIPID MAPS ID:	LMST02010031
CHEBI ID:	16784
KEGG ID:	C03935
MetaCyc ID:	CPD-1077
EPA CompTox DB:	DTXCID00209172
Plant Metabolite Hub(Pmhub):	MS000018134

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	278.07 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.69 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	3.39
Molar Refractivity:	80.50
Fraction sp3 Carbons:	0.67
sp3 Carbons:	12

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