Structure Database (LMSD)
Systematic Name
1,3,5(10)-estratrien-17-one-3,7,8-triol
Synonyms
LM ID
LMST02010018
Formula
Exact Mass
Calculate m/z
302.15181
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
ESTROGENS WITH OXYGEN IN RING B: I. 7-KETOESTRONE AND 7-HYDROXYESTRONE,
J Biol Chem, 1939
J Biol Chem, 1939
String Representations
InChiKey (Click to copy)
MURNAADCBHGLAK-ZMNWVNNTSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-17-7-6-13-12-3-2-11(19)8-10(12)9-16(21)18(13,22)14(17)4-5-15(17)20/h2-3,8,13-14,16,19,21-22H,4-7,9H2,1H3/t13-,14-,16?,17+,18?/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)C(=O)CC[C@@]4([H])C3(O)C(O)CC=2C=C(O)C=1
Other Databases
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
2.48
Molar Refractivity
81.60
Admin
Created at
-
Updated at
17th Oct 2024