Structure Database (LMSD)

Common Name
Cacomalide E
Systematic Name
Synonyms
LM ID
LMPR0105020011
Formula
Exact Mass
Calculate m/z
416.256276
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)
HDQMCRBGHDEMEJ-YLASZLQJSA-N
InChi (Click to copy)
InChI=1S/C25H36O5/c1-19(9-5-11-21(3)16-26)7-4-8-20(2)10-6-12-22(17-27)13-14-24-23(18-28)15-25(29)30-24/h7,10-11,13,15-16,24,27-28H,4-6,8-9,12,14,17-18H2,1-3H3/b19-7+,20-10+,21-11+,22-13-/t24-/m1/s1
SMILES (Click to copy)
C(=C(/C)\CC/C=C(\C)/C=O)/CC/C(/C)=C/CC/C(/CO)=C/C[C@H]1OC(=O)C=C1CO

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 454.17
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.37
Molar Refractivity 121.36

Admin

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