Structure Database (LMSD)

Common Name
Carduusyne C
Systematic Name
16S-methoxytricos-8E-en-4,6,17,19-tetraynoic acid
Synonyms
LM ID
LMFA01080037
Formula
C24H30O3
Exact Mass
Calculate m/z
366.219495
Sum Composition
FA 24:9;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]
Methoxy fatty acids [FA0108]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phakellia carduus (#1161168)
Demospongiae (#6042)
Carduusynes (A-E): Acetylenic Acids From a Great Australian Bight Marine Sponge Phakellia carduus,
Aust. J. Chem., 1994

String Representations

InChiKey (Click to copy)
IRMPPBDIAFAVBC-BMOUEYTDSA-N
InChi (Click to copy)
InChI=1S/C24H30O3/c1-3-4-5-14-17-20-23(27-2)21-18-15-12-10-8-6-7-9-11-13-16-19-22-24(25)26/h6-7,23H,3-4,8,10,12,15,18-19,21-22H2,1-2H3,(H,25,26)/b7-6+/t23-/m1/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCC[C@H](OC)C#CC#CCCC)(=O)O

Other Databases

PubChem CID
10316853

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 423.73
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.86
Molar Refractivity 111.03

Admin

Created at
13th Nov 2020
Updated at
13th Nov 2020