Structure Database (LMSD)

Common Name
Carduusyne E
Systematic Name
16S-Hydroxytricos-8E-en-4,6,17,19-tetraynoic acid
Synonyms
LM ID
LMFA01050589
Formula
C23H28O3
Exact Mass
Calculate m/z
352.203845
Sum Composition
FA 23:9;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]
Hydroxy fatty acids [FA0105]

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)
QGZIGGVDPDGDRQ-IOUFHMPJSA-N
InChi (Click to copy)
InChI=1S/C23H28O3/c1-2-3-4-13-16-19-22(24)20-17-14-11-9-7-5-6-8-10-12-15-18-21-23(25)26/h5-6,22,24H,2-3,7,9,11,14,17-18,20-21H2,1H3,(H,25,26)/b6-5+/t22-/m1/s1
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCC[C@H](O)C#CC#CCCC)(=O)O

Other Databases

PubChem CID
10473216

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 406.43
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.21
Molar Refractivity 106.24

Admin

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