Structure Database (LMSD)

Common Name
Hybridalactone
Systematic Name
Synonyms
LM ID
LMFA07040181
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Sum Composition
FA 20:6;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
Laurencia (#99900)
Florideophyceae (#2806)
Biologically Active Oxylipins from Enzymatic and Nonenzymatic Routes in Macroalgae.,
Mar Drugs, 2016
Pubmed ID: 26805855

String Representations

InChiKey (Click to copy)
YJRNYEWLGNTSHT-SRHJZBNWSA-N
InChi (Click to copy)
InChI=1S/C20H28O3/c1-2-13-11-15(13)19-16-12-17-20(22-17)14(16)9-7-5-3-4-6-8-10-18(21)23-19/h3-4,7,9,13-17,19-20H,2,5-6,8,10-12H2,1H3/b4-3-,9-7-/t13-,14-,15+,16+,17-,19-,20+/m0/s1
SMILES (Click to copy)
C1(CCCC=CCC=C[C@]2([H])[C@H]3O[C@H]3C[C@@]2([H])[C@@H](O1)[C@]1([H])C[C@]1([H])CC)=O

Other Databases

PubChem CID
23247417

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 323.57
Topological Polar Surface Area 40.90
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 4.89
Molar Refractivity 90.31

Admin

Created at
22nd Mar 2022
Updated at
22nd Mar 2022