Structure Database (LMSD)

Common Name
Hippulin
Systematic Name
3-hydroxy-estra-1,3,5(10),8-tetraen-17-one
Synonyms
  • 14-isoestra-1,3,5(10),8-tetraen-3-ol-17-one
  • 8,9-Dehydroestrone
LM ID
LMST02010059
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

Classification

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

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

String Representations

InChiKey (Click to copy)
OUGSRCWSHMWPQE-WMZOPIPTSA-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/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1
SMILES (Click to copy)
C1=CC(O)=CC2CCC3[C@]4([H])CCC(=O)[C@@]4(C)CCC=3C1=2

Other Databases

Wikipedia
Hippulin
PubChem CID
6451472

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 1
Rotatable Bonds
Van der Waals Molecular Volume 264.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.87
Molar Refractivity 78.42

Admin

Created at
3rd Oct 2023
Updated at
3rd Oct 2023