Metabolite 16-alpha hydroxyestrone

Name

16-alpha hydroxyestrone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

JY611949JU

CAS number

Not Available

Weight

Average: 286.3655
Monoisotopic: 286.15689457

Chemical Formula

C₁₈H₂₂O₃

InChI Key

WPOCIZJTELRQMF-QFXBJFAPSA-N

InChI

InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1

IUPAC Name

(2R,3aS,3bR,9bS,11aS)-2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

SMILES

[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)	GC-MS	splash10-0019-3941100000-3a930f8cc95b733c8653
GC-MS Spectrum - GC-MS (1 MEOX; 2 TMS)	GC-MS	splash10-0019-3941100000-3e52ec60bd9142c09b74
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-2690000000-4da4066a9998d4bb7152
GC-MS Spectrum - GC-MS	GC-MS	splash10-0019-3941100000-3a930f8cc95b733c8653
GC-MS Spectrum - GC-MS	GC-MS	splash10-0019-3941100000-3e52ec60bd9142c09b74
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-e79832190a3e2c64c7ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-33139342c371ac53938e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016s-2980000000-e750c5cd06e3f8d4d58c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-54e5920d9298383d1930
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0670-0190000000-5557258652aa30dd9121
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-fdf0b21081f8f4d2e2c4
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.1636363	predicted	DarkChem Lite v0.1.0
[M-H]-	177.6336363	predicted	DarkChem Lite v0.1.0
[M-H]-	179.06984	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.6143363	predicted	DarkChem Lite v0.1.0
[M+H]+	180.2586363	predicted	DarkChem Lite v0.1.0
[M+H]+	181.31029	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.0920363	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.0286363	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.22281	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties