Structure Database (LMSD)

Common Name
6-Ketoestriol
Systematic Name
Synonyms
LM ID
LMST02010053
Status
Active
Exact Mass
Calculate m/z
302.15181
Formula
C18H22O4
Abbrev
ST 18:4;O4
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]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
PYFIDTBVOMQKDC-UPASLHODSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17-,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC(=O)C3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](O)[C@H](O)C[C@@]21[H]

References

Other Databases

HMDB ID
HMDB00530
PubChem CID
44263332

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 284.22
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.79
Molar Refractivity 81.77

Admin

Created at
-
Updated at
-