Metabolite Pregnenolone sulfate

Name

Pregnenolone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

(3β)-3-(sulfooxy)pregn-5-en-20-one / 3beta-Hydroxypregn-5-en-20-one sulfate / 5-pregnen-3β-ol-20-one sulfate

UNII

04Y4D91RG0

CAS number

1247-64-9

Weight

Average: 396.541
Monoisotopic: 396.197044824

Chemical Formula

C₂₁H₃₂O₅S

InChI Key

DIJBBUIOWGGQOP-QGVNFLHTSA-N

InChI

InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1

IUPAC Name

[(1S,3aS,3bS,7S,9aR,9bS,11aS)-1-acetyl-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@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OS(O)(=O)=O

Reactions

Pregnenolone

Pregnenolone sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fzc-1159000000-acf34658da399992de80
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0019000000-1e6cb7766cfe865e1a88
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-c923d1c8b24658764c43
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0193000000-35151ccf7c8212057188
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-2009000000-4ce9a321084d10ac0283
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-2009000000-32b1ed8539b4f3ee054b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-1391000000-a325c03a660d93c23e9e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.5969874	predicted	DarkChem Lite v0.1.0
[M-H]-	205.14369	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.7740874	predicted	DarkChem Lite v0.1.0
[M+H]+	207.53923	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.2151874	predicted	DarkChem Lite v0.1.0
[M+Na]+	213.45177	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060382
KEGG Compound: C18044
ChemSpider: 94802
BindingDB: 50503144
ChEBI: 35420
ChEMBL: CHEMBL1179605
ZINC: ZINC000005167145
PDBe Ligand: A8W
Wikipedia: Pregnenolone_sulfate

Predicted Properties

Property	Value	Source
Water Solubility	0.00129 mg/mL	ALOGPS
logP	0.98	ALOGPS
logP	3.64	Chemaxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	-1.4	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	3	Chemaxon
Refractivity	103.75 m³·mol^-1	Chemaxon
Polarizability	43.93 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 Pregnenolone sulfate

Structure for Pregnenolone sulfate

Collision Cross Sections (CCS)