Structure Database (LMSD)

Common Name
2-hydroxyestrone sulfate
Systematic Name
[(13S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms
LM ID
LMST05020040
Status
Active
Exact Mass
Calculate m/z
366.113712
Formula
C18H22O6S
Abbrev
ST 18:4;O3;S
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
DTMWSKSAMRZGQH-JPVZDGGYSA-N
InChi (Click to copy)
InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,18-/m0/s1
SMILES (Click to copy)
S(=O)(=O)(O)OC1=C(C=C2C(=C1)CC[C@]1([H])[C@]2([H])CC[C@]2(C)C(CC[C@]21[H])=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
2-hydroxyestrone: a new metabolite of estradiol in man.,
Arch Biochem Biophys, 1960
Pubmed ID: 13700016

Other Databases

PubChem CID
20758695

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 320.31
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.25
Molar Refractivity 89.81

Admin

Created at
-
Updated at
3rd Aug 2022