Metabolite 5-alpha-Dihydrotestosterone glucuronide

Name
5-alpha-Dihydrotestosterone glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
2VVB2958E5
CAS number
Not Available
Weight
Average: 466.5644
Monoisotopic: 466.256668192
Chemical Formula
C25H38O8
InChI Key
CLQMBSSRTBUNDV-CPKOJWPQSA-N
InChI
InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6R)-6-{[(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-007a-6264900000-caa236f8fcb97291d23b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0050900000-2805ec597d54a5bd9978
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xv-0483900000-7030eebac7c88413034b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-b049de7ff210b7174d49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00os-6926700000-130492918b155c5f7aa3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hr0-0945300000-a0b9a2b96189cb38c2b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0570-9307200000-19346b5be51d8692cdb3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.785931
predicted
DarkChem Lite v0.1.0
[M-H]-198.6478
predicted
DeepCCS 1.0 (2019)
[M+H]+219.996431
predicted
DarkChem Lite v0.1.0
[M+H]+200.54321
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.895131
predicted
DarkChem Lite v0.1.0
[M+Na]+206.57924
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0006203
ChemSpider
24850129
ChEBI
89417
ZINC
ZINC000040164488
Predicted Properties
PropertyValueSource
Water Solubility0.329 mg/mLALOGPS
logP2.1ALOGPS
logP1.96Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.52 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity115.88 m3·mol-1Chemaxon
Polarizability50.16 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon