Structure Database (LMSD)

Systematic Name
methyl-6S-hydroxy-2E,4E-decadienoate
Synonyms
LM ID
LMFA07011181
Formula
C11H18O3
Exact Mass
Calculate m/z
198.125595
Sum Composition
SFE 11:2;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)
YTLQMZKEPBKFON-AVNQPTHFSA-N
InChi (Click to copy)
InChI=1S/C11H18O3/c1-3-4-7-10(12)8-5-6-9-11(13)14-2/h5-6,8-10,12H,3-4,7H2,1-2H3/b8-5+,9-6+/t10-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](O)CCCC)(=O)OC

Other Databases

PubChem CID
171118617

Calculated Physicochemical Properties

Heavy Atoms 14
Rings
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 217.31
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.11
Molar Refractivity 56.34

Admin

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