Structure Database (LMSD)

Systematic Name
ethyl-6S-hydroxy-2E,4E-decadienoate
Synonyms
LM ID
LMFA07011182
Formula
C12H20O3
Exact Mass
Calculate m/z
212.141245
Sum Composition
SFE 12:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycopodiastrum casuarinoides (#73626)
Lycopodiopsida (#1521260)
New unsaturated fatty acids from the aerial parts of Lycopodiastrum casuarinoides,
Phytochemistry Letts, 2021

String Representations

InChiKey (Click to copy)
XIIMOLHJRVDJNE-PLZNCBDESA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-3-5-8-11(13)9-6-7-10-12(14)15-4-2/h6-7,9-11,13H,3-5,8H2,1-2H3/b9-6+,10-7+/t11-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](O)CCCC)(=O)OCC

Other Databases

PubChem CID
171118618

Calculated Physicochemical Properties

Heavy Atoms 15
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 234.61
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.78
Molar Refractivity 61.45

Admin

Created at
2nd Oct 2021
Updated at
6th Jun 2022