Metabolite Estradiol-17beta 3-sulfate

Name

Estradiol-17beta 3-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4NKQ3751P6

CAS number

Not Available

Weight

Average: 352.445
Monoisotopic: 352.134444568

Chemical Formula

C₁₈H₂₄O₅S

InChI Key

QZIGLSSUDXBTLJ-QGPAGSFOSA-N

InChI

InChI=1S/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14?,15?,16?,17-,18-/m1/s1

IUPAC Name

[(1R,11aR)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

SMILES

C[C@@]12CCC3C(CCC4=C3C=CC(OS(O)(=O)=O)=C4)C1CC[C@H]2O

Reactions

Estradiol

Estradiol-17beta 3-sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00dr-2169000000-726b840ad43ed96b484a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-f850e0cf0b0e5407e661
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1590000000-bdf11418c2d31e2ce2f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-09a878feb42313dfce70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-4009000000-2ac0c34e9ac9364f7136
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0900000000-a7b84a8f4bcd44fcecca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9031000000-96d2bcd604515b1e4881

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.5428036	predicted	DarkChem Lite v0.1.0
[M-H]-	182.22844	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.7680036	predicted	DarkChem Lite v0.1.0
[M+H]+	184.63837	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.1439036	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.60829	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0004448
ChEBI: 166844

Predicted Properties

Property	Value	Source
Water Solubility	0.0108 mg/mL	ALOGPS
logP	0.16	ALOGPS
logP	1.57	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.8	Chemaxon
pKa (Strongest Basic)	-0.83	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	83.83 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	89.9 m³·mol^-1	Chemaxon
Polarizability	37.6 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 Estradiol-17beta 3-sulfate

Structure for Estradiol-17beta 3-sulfate

Collision Cross Sections (CCS)