Structure Database (LMSD)

Common Name
Cacomalide B
Systematic Name
Synonyms
LM ID
LMPR0105020008
Formula
C25H34O4
Exact Mass
Calculate m/z
398.245711
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C25 isoprenoids (sesterterpenes) [PR0105]
Cyclohexane sesterterpenoids [PR010502]

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)
CTJWXVHXGPMEND-JEFKWUEFSA-N
InChi (Click to copy)
InChI=1S/C25H34O4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22-21-16-23(26)28-25(21)29-24(20)27-22/h8,10,12,14,16,22,24-25H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12+/t22-,24-,25+/m0/s1
SMILES (Click to copy)
C(=C(/C)\CC/C=C(\C)/C)/CC/C(/C)=C/CCC1[C@]2([H])O[C@@]3([H])OC(=O)C=C3[C@@]([H])(O2)CC=1

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 423.30
Topological Polar Surface Area 50.97
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 6.93
Molar Refractivity 116.59

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