Structure Database (LMSD)

Common Name
Cacomalide G
Systematic Name
Synonyms
LM ID
LMPR0105020013
Formula
Exact Mass
Calculate m/z
404.292661
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Cacospongia (#2606258)
Demospongiae (#6042)
Cacomalides A-G, Manoalide-Related Sesterterpenes With Anti-Inflammatory Activities From the Marine Sponge Cacosponges sp.,
Chem Biodivers, 2025
Pubmed ID: 40114369

String Representations

InChiKey (Click to copy)
XYSUNNIWINLBIX-OJMNJVGRSA-N
InChi (Click to copy)
InChI=1S/C25H40O4/c1-18(10-12-22-19(2)8-6-14-25(22,3)4)7-5-9-20(16-26)11-13-23-21(17-27)15-24(28)29-23/h7,11,21,23,26-27H,5-6,8-10,12-17H2,1-4H3/b18-7+,20-11+/t21-,23+/m1/s1
SMILES (Click to copy)
C1CCC(C)(C)C(CC/C(/C)=C/CC/C(/CO)=C\C[C@@H]2OC(=O)C[C@@H]2CO)=C1C

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 440.94
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.11
Molar Refractivity 118.91

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Created at
2nd May 2025
Updated at
2nd May 2025