Structure Database (LMSD)

H H H O O HO S O HO
Common Name
Estradiol-17beta 3-sulfate
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms
LM ID
LMST05020005
Formula
C18H24O5S
Exact Mass
Calculate m/z
352.134447
Sum Composition
ST 18:3;O2;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@@]12([H])CCC3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)OS(=O)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cavia porcellus (#10141)
Mammalia (#40674)
Metabolites of estradiol-17beta in guinea pig uterus late in pregnancy.,
Steroids, 1976
Pubmed ID: 1014039

Other Databases

KEGG ID
C08357
HMDB ID
HMDB04448
CHEBI ID
4866
PubChem CID
66416

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 314.16
Topological Polar Surface Area 83.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.62
Molar Refractivity 89.66

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Created at
-
Updated at
24th Jul 2024