Structure Database (LMSD)

H H H HO HO HO
Common Name
6beta-Hydroxyestradiol-17beta
Systematic Name
estra-1,3,5(10)-triene-3,6β,17β-triol
Synonyms
LM ID
LMST02010031
Formula
C18H24O3
Exact Mass
Calculate m/z
288.172545
Sum Composition
ST 18:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
QZZRQURPSRWTLG-UXCAXZQLSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])C[C@H](C3C=C(C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])O)O)O

References

Other Databases

KEGG ID
C03935
CHEBI ID
16784
PubChem CID
440168
SwissLipids ID
SLM:000485706

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 278.07
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.39
Molar Refractivity 80.50

Admin

Created at
-
Updated at
-