Metabolite Estrone sulfate

Name

Estrone sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 350.429
Monoisotopic: 350.118794504

Chemical Formula

C₁₈H₂₂O₅S

InChI Key

JKKFKPJIXZFSSB-CBZIJGRNSA-N

InChI

InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

IUPAC Name

[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0079-1195000000-45f680d267db2b386dfb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0009000000-6399f33ce7fec4684562
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-f309939d6e7a4cf8dfc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v5a-5691000000-82d08893a58c3044e99d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9006000000-0b6450dc182972fe85c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9131000000-93d073e1d018fdf1d8ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-0940000000-3c933c57f945907676a6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0009000000-6399f33ce7fec4684562
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-f309939d6e7a4cf8dfc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v5a-5691000000-82d08893a58c3044e99d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9006000000-0b6450dc182972fe85c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9131000000-93d073e1d018fdf1d8ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006t-0940000000-3c933c57f945907676a6
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.2515647	predicted	DarkChem Lite v0.1.0
[M-H]-	194.4666647	predicted	DarkChem Lite v0.1.0
[M-H]-	193.8859647	predicted	DarkChem Lite v0.1.0
[M-H]-	188.28293	predicted	DeepCCS 1.0 (2019)
[M-H]-	194.2515647	predicted	DarkChem Lite v0.1.0
[M-H]-	194.4666647	predicted	DarkChem Lite v0.1.0
[M-H]-	193.8859647	predicted	DarkChem Lite v0.1.0
[M-H]-	188.28293	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.8820647	predicted	DarkChem Lite v0.1.0
[M+H]+	195.0746647	predicted	DarkChem Lite v0.1.0
[M+H]+	195.4949647	predicted	DarkChem Lite v0.1.0
[M+H]+	190.68744	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.8820647	predicted	DarkChem Lite v0.1.0
[M+H]+	195.0746647	predicted	DarkChem Lite v0.1.0
[M+H]+	195.4949647	predicted	DarkChem Lite v0.1.0
[M+H]+	190.68744	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.5896647	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.3450647	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.5279647	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.19106	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.5896647	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.3450647	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.5279647	predicted	DarkChem Lite v0.1.0
[M+Na]+	199.19106	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001425
KEGG Compound: C02538
ChemSpider: 2272513
BindingDB: 50366524
ChEBI: 17474
ChEMBL: CHEMBL494753
ZINC: ZINC000003876186
Wikipedia: Estrone_sulfate

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 mg/mL	ALOGPS
logP	0.29	ALOGPS
logP	3.83	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-1.7	Chemaxon
pKa (Strongest Basic)	-7.5	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	89.07 m³·mol^-1	Chemaxon
Polarizability	36.61 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 Estrone sulfate

Structure for Estrone sulfate

Collision Cross Sections (CCS)