Structure Database (LMSD)

Common Name
4-oxo-13,14-dihydroretinoic acid
Systematic Name
Synonyms
LM ID
LMPR01090068
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
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
Mus musculus (#10090)
Mammalia (#40674)
Metabolism and transactivation activity of 13,14-dihydroretinoic acid.,
J Biol Chem, 2005
Pubmed ID: 15911617

String Representations

InChiKey (Click to copy)
XMIWQNUYRMSNDU-KEUMZJLDSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+
SMILES (Click to copy)
C1(CCC(=O)C(C)=C1/C=C/C(/C)=C/C=C/C(C)CC(O)=O)(C)C

Other Databases

PubChem CID
166451873

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 352.73
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.86
Molar Refractivity 94.18

Admin

Created at
22nd Dec 2022
Updated at
22nd Dec 2022