Structure Database (LMSD)

Common Name
clavulone I-15-one
Systematic Name
methyl 4R-acetoxy-9,15-dioxo-5Z,7E,10Z,13E-prostatetraenoate-cyclo[8,12]
Synonyms
LM ID
LMFA03120063
Formula
C25H32O8
Exact Mass
Calculate m/z
460.20972
Sum Composition
FA 25:9;O6
Status
Curated
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)
Marine Prostanoids with Cytotoxic Activity from Octocoral Clavularia spp.,
Mar Drugs, 2024
Pubmed ID: 38786610

String Representations

InChiKey (Click to copy)
LZEVVCKOZUJEGL-XFFHMXRHSA-N
InChi (Click to copy)
InChI=1S/C25H32O8/c1-5-6-7-9-20(28)14-16-25(33-19(3)27)17-15-23(29)22(25)11-8-10-21(32-18(2)26)12-13-24(30)31-4/h8,10-11,14-17,21H,5-7,9,12-13H2,1-4H3/b10-8-,16-14+,22-11-/t21-,25-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(/C=C/C(=O)CCCCC)C=CC(=O)/C/1=C/C=C\[C@H](OC(C)=O)CCC(=O)OC

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings
Rotatable Bonds 16
Van der Waals Molecular Volume 475.26
Topological Polar Surface Area 113.04
Hydrogen Bond Donors
Hydrogen Bond Acceptors 8
logP 4.07
Molar Refractivity 121.98

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Created at
15th Jul 2024
Updated at
15th Jul 2024