Metabolite 17-hydroxymethylethisterone

Name
17-hydroxymethylethisterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 342.4718
Monoisotopic: 342.219494826
Chemical Formula
C22H30O3
InChI Key
JGJFMZZHCOKXHX-RIONBYPISA-N
InChI
InChI=1S/C22H30O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,14,16-18,23,25H,5-10,12-13H2,2-3H3/t14-,16+,17-,18-,20-,21-,22?/m0/s1
IUPAC Name
(3aS,3bR,8S,9aR,9bS,11aS)-1-ethynyl-1-hydroxy-8-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](CO)C[C@]34C)[C@@H]1CCC2(O)C#C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03fr-0297000000-ace1779e223fc38113bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f778860c7d65ef4bb4e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0019000000-ba2db37e755f9fc1557f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-2a9241c08ec2b594a2a6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bc-0595000000-5443f8e5aecf8bee1803
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0095000000-9cc5c631e58b59ef2ca7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0920000000-645e108fa6a14e987656
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.0415732
predicted
DarkChem Lite v0.1.0
[M-H]-196.0362732
predicted
DarkChem Lite v0.1.0
[M-H]-189.57555
predicted
DeepCCS 1.0 (2019)
[M+H]+197.6257732
predicted
DarkChem Lite v0.1.0
[M+H]+202.0817732
predicted
DarkChem Lite v0.1.0
[M+H]+191.97112
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.8527732
predicted
DarkChem Lite v0.1.0
[M+Na]+197.4041732
predicted
DarkChem Lite v0.1.0
[M+Na]+197.98943
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060710
ChemSpider
141166
ChEBI
174628
Predicted Properties
PropertyValueSource
Water Solubility0.00952 mg/mLALOGPS
logP2.57ALOGPS
logP2.78Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.3Chemaxon
pKa (Strongest Basic)-1.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity98.25 m3·mol-1Chemaxon
Polarizability39.65 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon