Structure Database (LMSD)

Common Name
Callicarboric acid B
Systematic Name
Methyl (1S,2R)-4-oxo-5-(methyl acetoyl)-2-cyclopentene-1-octanoate
Synonyms
LM ID
LMFA02030076
Formula
C17H26O5
Exact Mass
Calculate m/z
310.178025
Sum Composition
FA 17:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Phytoprostanes [FA0203]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]
Dicarboxylic acids [FA0117]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Callicarpa arborea (#536986)
Magnoliopsida (#3398)
Two New Prostaglandin-Like Compounds from Callicarpa arborea Roxb and Their NLRP3 Inflammasome Activation Inhibitory Activity.,
Chem Biodivers, 2023
Pubmed ID: 37964626

String Representations

InChiKey (Click to copy)
ISUPWPSZKSODJO-UONOGXRCSA-N
InChi (Click to copy)
InChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
SMILES (Click to copy)
C([C@@H]1[C@H](C=CC1=O)CCCCCCCC(OC)=O)C(=O)OC

Other Databases

PubChem CID
171117719

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 323.69
Topological Polar Surface Area 69.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors 5
logP 2.82
Molar Refractivity 82.10

Admin

Created at
18th Dec 2023
Updated at
18th Dec 2023