Metabolite 3-beta-androstenediol

Name
3-beta-androstenediol
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.4562
Monoisotopic: 292.240230268
Chemical Formula
C19H32O2
InChI Key
CBMYJHIOYJEBSB-YSZCXEEOSA-N
InChI
InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
SMILES
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03gj-0290000000-f3f7878ea28711151686
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0feb-0910000000-95c33219e21fca1431b4
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-006t-9621000000-2bf4147f35ce4e2b858a
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-0aos-9851000000-65b418ed0598e7d18552
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-6183e653a184071476a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-6e21973b5afece47877a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-6e21973b5afece47877a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-6183e653a184071476a0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0090000000-6183e653a184071476a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-6e21973b5afece47877a
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-177.5720958
predicted
DarkChem Lite v0.1.0
[M-H]-177.3812958
predicted
DarkChem Lite v0.1.0
[M-H]-177.2424958
predicted
DarkChem Lite v0.1.0
[M-H]-172.83063
predicted
DeepCCS 1.0 (2019)
[M-H]-177.5720958
predicted
DarkChem Lite v0.1.0
[M-H]-177.3812958
predicted
DarkChem Lite v0.1.0
[M-H]-177.2424958
predicted
DarkChem Lite v0.1.0
[M-H]-177.5720958
predicted
DarkChem Lite v0.1.0
[M-H]-177.3812958
predicted
DarkChem Lite v0.1.0
[M-H]-177.2424958
predicted
DarkChem Lite v0.1.0
[M-H]-172.83063
predicted
DeepCCS 1.0 (2019)
[M-H]-172.83063
predicted
DeepCCS 1.0 (2019)
[M+H]+178.0098958
predicted
DarkChem Lite v0.1.0
[M+H]+176.6812958
predicted
DarkChem Lite v0.1.0
[M+H]+175.2687958
predicted
DarkChem Lite v0.1.0
[M+H]+174.77016
predicted
DeepCCS 1.0 (2019)
[M+H]+178.0098958
predicted
DarkChem Lite v0.1.0
[M+H]+176.6812958
predicted
DarkChem Lite v0.1.0
[M+H]+175.2687958
predicted
DarkChem Lite v0.1.0
[M+H]+178.0098958
predicted
DarkChem Lite v0.1.0
[M+H]+176.6812958
predicted
DarkChem Lite v0.1.0
[M+H]+175.2687958
predicted
DarkChem Lite v0.1.0
[M+H]+174.77016
predicted
DeepCCS 1.0 (2019)
[M+H]+174.77016
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.1672958
predicted
DarkChem Lite v0.1.0
[M+Na]+175.7622958
predicted
DarkChem Lite v0.1.0
[M+Na]+180.61842
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.1672958
predicted
DarkChem Lite v0.1.0
[M+Na]+175.7622958
predicted
DarkChem Lite v0.1.0
[M+Na]+177.1672958
predicted
DarkChem Lite v0.1.0
[M+Na]+175.7622958
predicted
DarkChem Lite v0.1.0
[M+Na]+180.61842
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.61842
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000493
KEGG Compound
C12525
ChemSpider
211834
ChEBI
18329
ChEMBL
CHEMBL316048
ZINC
ZINC000003814412
PDBe Ligand
AOM
Predicted Properties
PropertyValueSource
Water Solubility0.0193 mg/mLALOGPS
logP3.56ALOGPS
logP3.2Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)18.3Chemaxon
pKa (Strongest Basic)-0.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity84.63 m3·mol-1Chemaxon
Polarizability35.56 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon