Structure Database (LMSD)

Common Name
Cacomalide D
Systematic Name
Synonyms
LM ID
LMPR0105020010
Formula
Exact Mass
Calculate m/z
398.245711
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)
BEQVZSDASDPZFR-XJGFRBLYSA-N
InChi (Click to copy)
InChI=1S/C25H34O4/c1-19(2)9-5-10-20(3)11-6-12-21(4)13-7-14-22(18-26)15-8-16-23-17-24(27)29-25(23)28/h8-9,11,13,15-18,25,28H,5-7,10,12,14H2,1-4H3/b16-8+,20-11+,21-13+,22-15+/t25-/m1/s1
SMILES (Click to copy)
C(=C(/C)\CC/C=C(\C)/C)/CC/C(/C)=C/CC/C(/C=O)=C\C=C\C1[C@H](O)OC(=O)C=1

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 442.74
Topological Polar Surface Area 65.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.96
Molar Refractivity 118.63

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