Metabolite 6-beta-hydroxytestosterone

Name
6-beta-hydroxytestosterone
Description
Not Available
Structure
Synonyms
Not Available
UNII
2GJX0P354Z
CAS number
Not Available
Weight
Average: 304.4238
Monoisotopic: 304.203844762
Chemical Formula
C19H28O3
InChI Key
XSEGWEUVSZRCBC-ZVBLRVHNSA-N
InChI
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1
IUPAC Name
(1S,3aS,3bR,5R,9aR,9bS,11aS)-1,5-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@H](O)C2=CC(=O)CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002r-0490000000-fbce40562e85113343e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0079000000-35ea196db7950e4deb5c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-fca2ba20b6c409709e8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0691000000-0f0b26ea84b3e9dd7d5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-54ea199666a97e3bd8fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ug0-0193000000-e03204d4caeb34292d41
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pdi-1910000000-b4ef6b4531ec671878ec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.727162
predicted
DarkChem Lite v0.1.0
[M-H]-180.666262
predicted
DarkChem Lite v0.1.0
[M-H]-177.10661
predicted
DeepCCS 1.0 (2019)
[M+H]+181.000362
predicted
DarkChem Lite v0.1.0
[M+H]+181.296262
predicted
DarkChem Lite v0.1.0
[M+H]+179.04
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.005362
predicted
DarkChem Lite v0.1.0
[M+Na]+181.215262
predicted
DarkChem Lite v0.1.0
[M+Na]+185.22372
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0006259
KEGG Compound
C14497
ChemSpider
58987
BindingDB
224815
ChEBI
34477
ChEMBL
CHEMBL2074878
ZINC
ZINC000005764534
Predicted Properties
PropertyValueSource
Water Solubility0.0952 mg/mLALOGPS
logP2.09ALOGPS
logP2.13Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)14.55Chemaxon
pKa (Strongest Basic)-0.88Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity85.95 m3·mol-1Chemaxon
Polarizability34.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon