Structure Database (LMSD)

Common Name
Etretinate
Systematic Name
Synonyms
  • (2E,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid ethyl ester
LM ID
LMPR01090046
Formula
C23H30O3
Exact Mass
Calculate m/z
354.219495
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
Retinoids [PR0109]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Etretinate therapy.,
J Am Acad Dermatol, 1987
Pubmed ID: 3546414

String Representations

InChiKey (Click to copy)
HQMNCQVAMBCHCO-DJRRULDNSA-N
InChi (Click to copy)
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
SMILES (Click to copy)
C1(C)=C(C)C(/C=C/C(=C/C=C/C(=C/C(=O)OCC)/C)/C)=C(C)C=C1OC

Other Databases

Wikipedia
Etretinate
CHEBI ID
4913
LIPIDBANK ID
VVA0045
PubChem CID
5282375
Cayman ID
19878
GuidePharm ID
7599

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 388.45
Topological Polar Surface Area 35.53
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 5.93
Molar Refractivity 110.02

Admin

Created at
-
Updated at
2nd Jul 2021