Structure Database (LMSD)
Systematic Name
8-(2-butyl-6R-hydroxy-3-oxocyclohex-1-en-yl)octanoic acid
Synonyms
LM ID
LMFA02000408
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OLFUTRYLBQEHBU-QGZVFWFLSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-9-14-15(17(20)13-12-16(14)19)10-7-5-4-6-8-11-18(21)22/h17,20H,2-13H2,1H3,(H,21,22)/t17-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)CCC(=O)C(CCCC)=C1CCCCCCCC(=O)O
References
Comments
Formed from covalently bound precursors during the KOH treatment
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Sus scrofa
(#9823)
Mammalia
(#40674)
Two C18 hydroxy-cyclohexenone fatty acids from mammalian epidermis: Potential relation to 12R-lipoxygenase and covalent binding of ceramides.,
J Biol Chem, 2023
J Biol Chem, 2023
Pubmed ID:
37086788
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
334.84
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.30
Molar Refractivity
87.27
Admin
Created at
25th Apr 2023
Updated at
25th Apr 2023