Structure Database (LMSD)

Systematic Name
3-hydroxy-estra-1,3,5(10),7tetraen-17-one
Synonyms
LM ID
LMST02010026
Status
Active
Exact Mass
Calculate m/z
268.14633
Formula
Abbrev



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WKRLQDKEXYKHJB-HFTRVMKXSA-N
InChi (Click to copy)
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3=CCC=2C=C(O)C=1

References

Other Databases

KEGG ID
CHEBI ID
LIPIDBANK ID
SST0011
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds 0
Van der Waals Molecular Volume 264.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.74
Molar Refractivity 77.71

Admin

Created at
-
Updated at
-