Metabolite 4-Hydroxyestradiol

Name

4-Hydroxyestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C3ZO03450E

CAS number

Not Available

Weight

Average: 288.387
Monoisotopic: 288.172544633

Chemical Formula

C₁₈H₂₄O₃

InChI Key

QOZFCKXEVSGWGS-ZHIYBZGJSA-N

InChI

InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

IUPAC Name

(1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,6,7-triol

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CC[C@@H]2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-0090000000-13614659a03921513656
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-0b9a688da48fe4546cfe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1930000000-45b32c060e064e8ef967
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-f125d5159f396cc9a83b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0rkl-0290000000-6b29518dddb760d98096
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08i1-0900000000-91596049fd13b901c5ab

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.1450921	predicted	DarkChem Lite v0.1.0
[M-H]-	171.93163	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.2305921	predicted	DarkChem Lite v0.1.0
[M+H]+	174.28963	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.5600921	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.88786	predicted	DeepCCS 1.0 (2019)

External Links

KEGG Compound: C14209
ChemSpider: 4445523
BindingDB: 34649
ChEBI: 62845
ChEMBL: CHEMBL1412489
ZINC: ZINC000003814410
Wikipedia: 4-Hydroxyestradiol

Predicted Properties

Property	Value	Source
Water Solubility	0.0657 mg/mL	ALOGPS
logP	3.34	ALOGPS
logP	3.44	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.69	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	32.85 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 4-Hydroxyestradiol

Structure for 4-Hydroxyestradiol

Collision Cross Sections (CCS)