Structure Database (LMSD)

Common Name
Turneroic acid
Systematic Name
11-hydroxy-12,13-epoxy-octadecanoic acid
Synonyms
LM ID
LMFA02000385
Formula
C18H34O4
Exact Mass
Calculate m/z
314.24571
Sum Composition
FA 18:1;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Teredinibacter turnerae (#2426)
Gammaproteobacteria (#1236)
Inhibition of Biofilm Formation by Modified Oxylipins from the Shipworm Symbiont Teredinibacter turnerae.,
Mar Drugs, 2020
Pubmed ID: 33419303

String Representations

InChiKey (Click to copy)
BTMXTMNQUDQPJN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCC(O)C1OC1CCCCC)(=O)O

Other Databases

PubChem CID
171121340

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 340.12
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.15
Molar Refractivity 89.53

Admin

Created at
12th Jan 2021
Updated at
12th Jan 2021