Structure Database (LMSD)

Common Name
2-Methoxyestradiol-17beta 3-sulfate
Systematic Name
2-Methoxy-estra-1,3,5(10)-triene-3,17β-diol 3-sulfate
Synonyms
LM ID
LMST05020007
Formula
C19H26O6S
Exact Mass
Calculate m/z
382.145012
Sum Composition
ST 19:3;O3;S
Status
Active
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]

String Representations

InChiKey (Click to copy)
HKVMUVAMCRTTDB-SSTWWWIQSA-N
InChi (Click to copy)
InChI=1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC

Other Databases

KEGG ID
C08359
CHEBI ID
1188
PubChem CID
441486

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 340.25
Topological Polar Surface Area 93.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.63
Molar Refractivity 96.21

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Created at
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Updated at
17th Sep 2024