Metabolite 2-hydroxyethinylestradiol

Name

2-hydroxyethinylestradiol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

L6WVG03IXG

CAS number

Not Available

Weight

Average: 312.4028
Monoisotopic: 312.172544634

Chemical Formula

C₂₀H₂₄O₃

InChI Key

KQJCDKMHNQVWDV-GJRSTEQNSA-N

InChI

InChI=1S/C20H24O3/c1-3-20(23)9-7-16-14-5-4-12-10-17(21)18(22)11-15(12)13(14)6-8-19(16,20)2/h1,10-11,13-14,16,21-23H,4-9H2,2H3/t13?,14?,16?,19?,20-/m0/s1

IUPAC Name

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

SMILES

CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CC[C@@]2(O)C#C

Reactions

Ethinylestradiol

2-hydroxyethinylestradiol
- 2-hydroxyethinylestradiol
  
  2-methoxyethinylestradiol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-057s-0590000000-ba0357649bff0355ba56
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-ae3014c3cceef573a9d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-a5b8bf70ea9b76ee3650
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0079000000-79a8d3dfa11b38ca128a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0391000000-a67be7197b9a7307abb4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-0290000000-6334687fbb9936077322
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0910000000-943eba70ac7d4a27e71a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.92346	predicted	DarkChem Lite v0.1.0
[M-H]-	177.35625	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.17826	predicted	DarkChem Lite v0.1.0
[M+H]+	179.71425	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.85566	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.2266	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061027
ChemSpider: 31046563

Predicted Properties

Property	Value	Source
Water Solubility	0.0132 mg/mL	ALOGPS
logP	3.08	ALOGPS
logP	3.59	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.67	Chemaxon
pKa (Strongest Basic)	-1.7	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	89.36 m³·mol^-1	Chemaxon
Polarizability	35.53 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-hydroxyethinylestradiol

Structure for 2-hydroxyethinylestradiol

Collision Cross Sections (CCS)