Metabolite 17-Epiestriol

Name
17-Epiestriol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 288.3814
Monoisotopic: 288.172544634
Chemical Formula
C18H24O3
InChI Key
PROQIPRRNZUXQM-PNVOZDDCSA-N
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
IUPAC Name
(1S,2R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol
SMILES
[H][C@@]1(O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@]1([H])O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0ab9-1390000000-492aa66975c4e026b9d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0090000000-5e48af87c838f3f27fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-adbfcb256b5216665a9a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-47962aa67572b5eae48d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00g0-0970000000-a312c61391dc3db0d7e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05n0-0090000000-a4bbade39972deef2a46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vk-0900000000-d6805dd6841f826f5f9f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-0090000000-5e48af87c838f3f27fed
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-adbfcb256b5216665a9a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00g0-0970000000-a312c61391dc3db0d7e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-47962aa67572b5eae48d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05n0-0090000000-a4bbade39972deef2a46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vk-0900000000-d6805dd6841f826f5f9f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-164.30992
predicted
DeepCCS 1.0 (2019)
[M-H]-164.30992
predicted
DeepCCS 1.0 (2019)
[M+H]+166.62563
predicted
DeepCCS 1.0 (2019)
[M+H]+166.62563
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.61526
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.61526
predicted
DeepCCS 1.0 (2019)
ChemSpider
225189
ChEBI
42156
ChEMBL
CHEMBL1232445
ZINC
ZINC000003881360
PDBe Ligand
E3O
Wikipedia
17%CE%B1-Epiestriol
Predicted Properties
PropertyValueSource
Water Solubility0.119 mg/mLALOGPS
logP2.54ALOGPS
logP2.67Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.33Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area60.69 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity81.27 m3·mol-1Chemaxon
Polarizability32.95 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon