Metabolite 2-Hydroxyestrone sulfate

Name

2-Hydroxyestrone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 365.421
Monoisotopic: 365.105884094

Chemical Formula

C₁₈H₂₁O₆S

InChI Key

DTMWSKSAMRZGQH-PEDDLLMLSA-M

InChI

InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/p-1/t11?,12?,14?,18-/m0/s1

IUPAC Name

(11aS)-8-hydroxy-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate

SMILES

C[C@]12CCC3C(CCC4=C3C=C(O)C(OS([O-])(=O)=O)=C4)C1CCC2=O

Reactions

Estrone

2-Hydroxyestrone sulfate

Spectra

Not Available

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.457041	predicted	DarkChem Lite v0.1.0
[M-H]-	189.77904	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.618741	predicted	DarkChem Lite v0.1.0
[M+H]+	193.2439	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.647641	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.05896	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0012622

Predicted Properties

Property	Value	Source
Water Solubility	0.042 mg/mL	ALOGPS
logP	2.48	ALOGPS
logP	4.18	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.9	Chemaxon
pKa (Strongest Basic)	-4.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	103.73 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	89.93 m³·mol^-1	Chemaxon
Polarizability	37.11 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-Hydroxyestrone sulfate

Structure for 2-Hydroxyestrone sulfate

Collision Cross Sections (CCS)