Structure Database (LMSD)

Common Name
Cymatherelactone
Systematic Name
Synonyms
LM ID
LMFA07040130
Formula
C18H26O3
Exact Mass
Calculate m/z
290.188195
Sum Composition
FA 18:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cymathaere triplicata (#309354)
Phaeophyceae (#2870)
Cymatherelactone and cymatherols A-C, polycyclic oxylipins from the marine brown alga Cymathere triplicata.,
Phytochemistry, 2012
Pubmed ID: 22071135

String Representations

InChiKey (Click to copy)
FIICQHIPIFWHRY-HFOVYDPPSA-N
InChi (Click to copy)
InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1
SMILES (Click to copy)
[C@H]12[C@@H]([C@@H]3[C@@H](O3)C1)C=CCCCCC(O[C@H](CC)[C@@H]1C[C@@H]21)=O

Other Databases

PubChem CID
56951426

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 291.61
Topological Polar Surface Area 40.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.34
Molar Refractivity 81.17

Admin

Created at
4th Sep 2020
Updated at
4th Sep 2020