Structure Database (LMSD)

Common Name
Siegesbeckin E
Systematic Name
3R-undecanoyloxy-2R-hydroxy-4-methylpentanoic acid methyl ester
Synonyms
LM ID
LMFA07090107
Formula
C18H34O5
Exact Mass
Calculate m/z
330.240625
Sum Composition
FAHFA 18:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Fatty acid estolides [FA0709]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sigesbeckia glabrescens (#371450)
Magnoliopsida (#3398)
New oxylipins from Siegesbeckia glabrescens as potential antibacterial agents.,
Fitoterapia, 2020
Pubmed ID: 32407877

String Representations

InChiKey (Click to copy)
FNQUAQOLDOZTBE-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C18H34O5/c1-5-6-7-8-9-10-11-12-13-15(19)23-17(14(2)3)16(20)18(21)22-4/h14,16-17,20H,5-13H2,1-4H3/t16-,17-/m1/s1
SMILES (Click to copy)
C(=O)(O[C@H](C(C)C)[C@@H](O)C(=O)OC)CCCCCCCCCC

Other Databases

PubChem CID
171121106

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 358.63
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.19
Molar Refractivity 90.99

Admin

Created at
21st May 2020
Updated at
21st May 2020