Metabolite 3-alpha-androstanediol

Name

3-alpha-androstanediol

Description

Not Available

Structure

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-KHOSGYARSA-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,7R,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

Testosterone undecanoate

Testosterone and Undecanoate
- Testosterone
  
  Dihydrotestosterone
  - Dihydrotestosterone
    
    3-alpha-androstanediol and 3-beta-androstenediol
- Undecanoate
  
  Acetyl Coenzyme A
  - Acetyl Coenzyme A
    
    Propionyl Coenzyme A

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03gi-0290000000-ef7ce05726cbec3a35bd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-6e21973b5afece47877a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-0090000000-6183e653a184071476a0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0090000000-65fc42e86d9de94cc4c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-58f961d0737c2e2d3336
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-4930000000-6ffa83c23a4f4375d50b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-cc08d0cda75cca67b15c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-0090000000-6183e653a184071476a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-1900000000-6e21973b5afece47877a
1H NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.9585958	predicted	DarkChem Lite v0.1.0
[M-H]-	177.6402958	predicted	DarkChem Lite v0.1.0
[M-H]-	177.3076958	predicted	DarkChem Lite v0.1.0
[M-H]-	176.05159	predicted	DeepCCS 1.0 (2019)
[M-H]-	176.9585958	predicted	DarkChem Lite v0.1.0
[M-H]-	177.6402958	predicted	DarkChem Lite v0.1.0
[M-H]-	177.3076958	predicted	DarkChem Lite v0.1.0
[M-H]-	176.05159	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.0931958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.8252958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.6949958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.947	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.0931958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.8252958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.6949958	predicted	DarkChem Lite v0.1.0
[M+H]+	177.947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.3568958	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.9342958	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.3741958	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.75386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.3568958	predicted	DarkChem Lite v0.1.0
[M+Na]+	176.9342958	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.3741958	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.75386	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000554
ChemSpider: 15039
BindingDB: 50093445
ChEBI: 36713
ChEMBL: CHEMBL335062
ZINC: ZINC000003814411

Predicted Properties

Property	Value	Source
Water Solubility	0.0193 mg/mL	ALOGPS
logP	3.56	ALOGPS
logP	3.2	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.3	Chemaxon
pKa (Strongest Basic)	-0.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	40.46 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	84.63 m³·mol^-1	Chemaxon
Polarizability	35.25 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 3-alpha-androstanediol

Structure for 3-alpha-androstanediol

Collision Cross Sections (CCS)