Metabolite 17-Hydroxypregnenolone sulfate

Name

17-Hydroxypregnenolone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 412.54
Monoisotopic: 412.191959446

Chemical Formula

C₂₁H₃₂O₆S

InChI Key

OMOKWYAQVYBHMG-QUPIPBJSSA-N

InChI

InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

IUPAC Name

[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

SMILES

[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(O)(=O)=O

Reactions

Pregnenolone

17-Hydroxypregnenolone sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-007o-3049000000-9c6e65ea67163f53af17
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0009100000-b22e9f3240ec5b32d865
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0002900000-2af83f7bb0be40ee8646
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-5009800000-a232dd56630ce665f6d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0195000000-a77cb2ccfdd183c17bc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr5-5009100000-cb449cf5ad5d9890a3ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0cdl-2595100000-0a85c7dace334fda1f94

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.8502595	predicted	DarkChem Lite v0.1.0
[M-H]-	211.4008595	predicted	DarkChem Lite v0.1.0
[M-H]-	194.65343	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.1252595	predicted	DarkChem Lite v0.1.0
[M+H]+	211.0477595	predicted	DarkChem Lite v0.1.0
[M+H]+	196.54884	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.6825595	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.0994595	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.32677	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000416
ChemSpider: 134824

Predicted Properties

Property	Value	Source
Water Solubility	0.0204 mg/mL	ALOGPS
logP	0.37	ALOGPS
logP	2.89	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.4	Chemaxon
pKa (Strongest Basic)	-3.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	100.9 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	105.15 m³·mol^-1	Chemaxon
Polarizability	44.53 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 17-Hydroxypregnenolone sulfate

Structure for 17-Hydroxypregnenolone sulfate

Collision Cross Sections (CCS)