Structure Database (LMSD)
Systematic Name
methyl-6S-hydroxy-2E,4E-decadienoate
Synonyms
LM ID
LMFA07011181
Formula
Exact Mass
Calculate m/z
198.125595
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)
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
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
Phytochemistry Letts, 2021
Other Databases
PubChem CID
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