Metabolite 2-hydroxyestradiol

Name

2-hydroxyestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 288.3814
Monoisotopic: 288.172544634

Chemical Formula

C₁₈H₂₄O₃

InChI Key

DILDHNKDVHLEQB-XSSYPUMDSA-N

InChI

InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

IUPAC Name

(1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(O)=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0adr-2490000000-7e8a9e3990faceb5f6d0
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-00ei-2950000000-326e2d3fee4fb8b3ca6c
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-00di-2910000000-553a7988f4c2019ec5d5
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-0f96-8975000000-eef1fcf44ed6a27f53a9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0090000000-df6ae3d72e3d98a52799
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-a066c7a393390b585b81
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-1e7a855cd399d54d05ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-1930000000-64a861a80f732c48ca76
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029i-0090000000-b69b0b994e08e88aced7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06vi-0900000000-f83d2788ceb8f49f5799
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0090000000-df6ae3d72e3d98a52799
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-a066c7a393390b585b81
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-1930000000-64a861a80f732c48ca76
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-1e7a855cd399d54d05ba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-029i-0090000000-b69b0b994e08e88aced7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06vi-0900000000-f83d2788ceb8f49f5799
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.6132921	predicted	DarkChem Lite v0.1.0
[M-H]-	178.5475921	predicted	DarkChem Lite v0.1.0
[M-H]-	180.35167	predicted	DeepCCS 1.0 (2019)
[M-H]-	177.6132921	predicted	DarkChem Lite v0.1.0
[M-H]-	178.5475921	predicted	DarkChem Lite v0.1.0
[M-H]-	180.35167	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.6170921	predicted	DarkChem Lite v0.1.0
[M+H]+	179.5280921	predicted	DarkChem Lite v0.1.0
[M+H]+	182.74725	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.6170921	predicted	DarkChem Lite v0.1.0
[M+H]+	179.5280921	predicted	DarkChem Lite v0.1.0
[M+H]+	182.74725	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.9926921	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.5962921	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.65977	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.9926921	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.5962921	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.65977	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000338
KEGG Compound: C05301
ChemSpider: 216475
BindingDB: 50262140
ChEBI: 28744
ChEMBL: CHEMBL467987
ZINC: ZINC000003815419
PDBe Ligand: ECS
Wikipedia: 2-Hydroxyestradiol

Predicted Properties

Property	Value	Source
Water Solubility	0.0511 mg/mL	ALOGPS
logP	3.39	ALOGPS
logP	3.44	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.67	Chemaxon
pKa (Strongest Basic)	-0.88	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	81.89 m³·mol^-1	Chemaxon
Polarizability	33.08 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 2-hydroxyestradiol

Structure for 2-hydroxyestradiol

Collision Cross Sections (CCS)