Basic information
- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N- Molecular formula
- C18H24O5S
- Average molar mass
- 352.4 g/mol
- Monoisotopic mass
- 352.13444487
Overview
17beta-estradiol 3-sulfate is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has a role as a mammalian metabolite. It is a steroid sulfate and a 17beta-hydroxy steroid. It is functionally related to a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 3-sulfate(1-).
Names & identifiers
- Preferred name
- 17Beta-estradiol sulfate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- English name
- estradiol-3-sulfate
- Molecular formula
- C18H24O5S
- Molecular weight
- 352.45
Names & synonyms
Estradiol-3-sulfateEstradiol-17beta 3-sulfateEstradiol 3-sulphate17beta-estradiol 3-sulfate4NKQ3751P6CHEBI:4866estra-1,3,5(10)-triene-3,17beta-diol 3-sulfateEstra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(hydrogen sulfate)17beta-estradiol sulfateRefChem:908259481-96-9[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Show more names
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(hydrogen sulfate)
CHEMBL162811117beta-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfatebeta-estradiol 3-sulfateESTRADIOL 3-SULFATEUNII-4NKQ3751P61,3,5[10]-estratriene-3,17beta-diol 3-sulfatebEDOs((8R,9S,13S,14S,17S)-17-HYDROXY-13-METHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA(A)PHENANTHREN-3-YL) HYDROGEN SULFATE
Database identifiers
- CAS
481-96-9- PubChem CID
- 66416
- DTXSID
DTXSID30964000- ChEMBL
CHEMBL1628111- ChEBI
CHEBI:4866- UNII
- 4NKQ3751P6
- Nikkaji
- J464.382H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 92.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 585
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Steroid conjugates [ST05] -> Sulfates [ST0502]
LogP2.936
Solubility3.6 mg/L at 27 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point178.5 °C
Physical DescriptionSolid
Collision Cross Section193.17 Ų [M-H]-
Physicochemical properties
- Density
- 1.354 · 1.354±0.06 g/cm3(Predicted)
- pka
- -3.82 · -3.82±0.18(Predicted)
- FDA UNII
- 4 NKQ3751P6 · 4NKQ3751P6
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Upstream & downstream products
Downstream products
Suppliers1 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Additional notes
DefinitionChEBI: A steroid sulfate obtained by the formal consensation of sulfuric acid with the hydroxy group of 17beta-estradiol.
Related reactions
0 records
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Linked notes
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