Structure Database (LMSD)

Common Name
12-O-deacetylclavulone I
Systematic Name
methyl 7S-acetoxy-9-oxo-12S-hydroxy-5Z,10Z,13Z-prostatrienoate-cyclo[8R,12]
Synonyms
LM ID
LMFA03120062
Formula
C23H34O6
Exact Mass
Calculate m/z
406.23554
Sum Composition
FA 23:6;O4
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)
Marine Prostanoids with Cytotoxic Activity from Octocoral Clavularia spp.,
Mar Drugs, 2024
Pubmed ID: 38786610

String Representations

InChiKey (Click to copy)
RCQBEQNQYNXBBH-GBZOWMFSSA-N
InChi (Click to copy)
InChI=1S/C23H34O6/c1-4-5-6-7-8-12-16-23(27)17-15-19(25)22(23)20(29-18(2)24)13-10-9-11-14-21(26)28-3/h8,10,12-13,15,17,20,22,27H,4-7,9,11,14,16H2,1-3H3/b12-8-,13-10-/t20-,22+,23+/m0/s1
SMILES (Click to copy)
[C@@]1(O)(C/C=C\CCCCC)C=CC(=O)[C@]1([H])[C@@H](OC(=O)C)/C=C\CCCC(=O)OC

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 431.00
Topological Polar Surface Area 89.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.40
Molar Refractivity 112.07

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Created at
15th Jul 2024
Updated at
17th Jul 2024