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
Formula
C18H22O6S
Exact Mass
Calculate m/z
366.113711
Sum Composition
ST 18:4;O3;S
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

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

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

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Created at
-
Updated at
3rd Aug 2022