Structure Database (LMSD)

Common Name
Gallicynoic acid E
Systematic Name
3,11,14-trihydroxy-octadeca-9-en-12-ynoic acid
Synonyms
LM ID
LMFA01050574
Formula
C18H30O5
Exact Mass
Calculate m/z
326.209325
Sum Composition
FA 18:3;O3
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
Coriolopsis gallica (#76126)
Agaricomycetes (#155619)
Gallicynoic acids A-I, acetylenic acids from the basidiomycete Coriolopsis gallica.,
J Nat Prod, 2008
Pubmed ID: 18247526

String Representations

InChiKey (Click to copy)
IRDUBXGVWQSMKQ-YFHOEESVSA-N
InChi (Click to copy)
InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-
SMILES (Click to copy)
C(CC(O)CCCCC/C=C\C(O)C#CC(O)CCCC)(=O)O

Other Databases

PubChem CID
24800366

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 353.35
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.10
Molar Refractivity 91.34

Admin

Created at
5th Jun 2020
Updated at
29th Mar 2024