Structure Database (LMSD)

Common Name
clavirin I
Systematic Name
9-oxo-12S-acetoxy-2,3,4,5-tetranor-7Z,10Z,14Z-prostatetrienaldehyde-cyclo[8,12]
Synonyms
LM ID
LMFA03120025
Formula
C17H22O4
Exact Mass
Calculate m/z
290.15181
Sum Composition
FA 17:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Clavulones [FA0312]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Clavularia viridis (#153213)
Anthozoa (#6101)
Clavirins, a new type of marine oxylipins with growth-inhibitory activity from the Okinawan soft coral, Clavularia viridis,
Tetrahedrom Letts, 1999

String Representations

InChiKey (Click to copy)
GQEGEZIKMJIZMB-YSFYDQBUSA-N
InChi (Click to copy)
InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10+/t17-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C([H])=O

Other Databases

CHEBI ID
137834
LIPIDBANK ID
XPR8044
PubChem CID
5283240

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 309.62
Topological Polar Surface Area 60.44
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.37
Molar Refractivity 81.20

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Created at
-
Updated at
5th Apr 2022