Structure Database (LMSD)
Common Name
Lycocasuarinen acid B
Systematic Name
6S-hydroxy-2E,4E-dodecadienoic acid
Synonyms
3D model of Lycocasuarinen acid B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
RJYXYKQBJQBREY-PLZNCBDESA-N
InChi (Click to copy)
InChI=1S/C12H20O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,9-11,13H,2-5,8H2,1H3,(H,14,15)/b9-6+,10-7+/t11-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](O)CCCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
Aromatic Rings
Rotatable Bonds
8
Van der Waals Molecular Volume
234.61
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
2.80
Molar Refractivity
61.19
Admin
Created at
2nd Oct 2021
Updated at
2nd Oct 2021