Metabolite 4-OH-estrone

Name
4-OH-estrone
Description
Not Available
Structure
Synonyms
Not Available
UNII
3MN57C55S2
CAS number
Not Available
Weight
Average: 286.371
Monoisotopic: 286.156894568
Chemical Formula
C18H22O3
InChI Key
XQZVQQZZOVBNLU-QDTBLXIISA-N
InChI
InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
IUPAC Name
(3aS,3bR,9bS,11aS)-6,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CCC2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0090000000-c035d7b46d6c3d647479
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ba56d12ff04ca7a90fc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-d7f347de384e53a5d702
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00yj-3950000000-d82023740cfa46ab0f47
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0mi2-0290000000-45d467b030edfb3b9303
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-0900000000-5d80195f4acbd31e4e2f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.3266363
predicted
DarkChem Lite v0.1.0
[M-H]-170.80818
predicted
DeepCCS 1.0 (2019)
[M+H]+179.1206363
predicted
DarkChem Lite v0.1.0
[M+H]+173.16618
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.8796363
predicted
DarkChem Lite v0.1.0
[M+Na]+180.19196
predicted
DeepCCS 1.0 (2019)
ChemSpider
8146843
ChEBI
87602
ChEMBL
CHEMBL1743300
ZINC
ZINC000022060664
Predicted Properties
PropertyValueSource
Water Solubility0.0261 mg/mLALOGPS
logP3ALOGPS
logP4.01Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.69Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity81.06 m3·mol-1Chemaxon
Polarizability32.16 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon