Structure Database (LMSD)

H H O HO
Common Name
Equilin
Systematic Name
3-hydroxy-estra-1,3,5(10),7tetraen-17-one
Synonyms
LM ID
LMST02010026
Formula
C18H20O2
Exact Mass
Calculate m/z
268.14633
Sum Composition
ST 18:5;O2
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)
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Equus caballus (#9796)
Mammalia (#40674)
The resolution of isoequilin A and the identification of compound 3.,
J Biol Chem, 1950
Pubmed ID: 14803438

Other Databases

Wikipedia
Equilin
KEGG ID
C14392
CHEBI ID
42309
LIPIDBANK ID
SST0011
PubChem CID
223368
PDB ID
EQI

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

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Created at
-
Updated at
3rd Oct 2023