Metabolite 5a-Dihydrotestosterone sulfate

Name

5a-Dihydrotestosterone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 370.504
Monoisotopic: 370.18139476

Chemical Formula

C₁₉H₃₀O₅S

InChI Key

KYVPWJSGFKNNLD-ABEVXSGRSA-N

InChI

InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/t12-,14-,15-,16-,17-,18-,19-/m0/s1

IUPAC Name

[(1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxidanesulfonic acid

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-054o-0359000000-149485897a60b61396e3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0029000000-85aa988d2257c8e16ebe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1009000000-92c10cda9f5b085c949d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2009000000-e18faf7773cb27ee67bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0596000000-40ebcac74dab0e97c119
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015d-3009000000-749cc2bcf283d62ad597
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0921000000-fe33aa612f8918eb502d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.2303381	predicted	DarkChem Lite v0.1.0
[M-H]-	184.16084	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.7619381	predicted	DarkChem Lite v0.1.0
[M+H]+	186.05626	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.7686381	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.77502	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0006278
ChemSpider: 18915389
ChEBI: 138026

Predicted Properties

Property	Value	Source
Water Solubility	0.00529 mg/mL	ALOGPS
logP	0.27	ALOGPS
logP	3.47	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.3	Chemaxon
pKa (Strongest Basic)	-7.4	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	80.67 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	93.59 m³·mol^-1	Chemaxon
Polarizability	39.99 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 5a-Dihydrotestosterone sulfate

Structure for 5a-Dihydrotestosterone sulfate

Collision Cross Sections (CCS)