Structure Database (LMSD)

Common Name
Carduusyne A
Systematic Name
6Z,8E-tricosdien-4,19-diynoic acid
Synonyms
LM ID
LMFA01031128
Formula
C23H34O2
Exact Mass
Calculate m/z
342.25588
Sum Composition
FA 23:6
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]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

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)
ACLJSIICSRNJNW-FQASWMIKSA-N
InChi (Click to copy)
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h15-18H,2-3,6-14,21-22H2,1H3,(H,24,25)/b16-15+,18-17-
SMILES (Click to copy)
C(CCC#C/C=C\C=C\CCCCCCCCCC#CCCC)(=O)O

Other Databases

CHEBI ID
186116
PubChem CID
10450095

Calculated Physicochemical Properties

Heavy Atoms 25
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 405.56
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.28
Molar Refractivity 107.16

Admin

Created at
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Updated at
25th Apr 2022