Structure Database (LMSD)

Common Name
Chlorosphaerolactylate C
Systematic Name
2-(6-chloro-dodecanoyloxy)-propanoic acid
Synonyms
LM ID
LMFA07090121
Formula
C15H27O4Cl
Exact Mass
Calculate m/z
306.159788
Status
Curated
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
Sphaerospermopsis sp. LEGE 00249 (#1380707)
Cyanophyceae (#3028117)
Chlorosphaerolactylates A-D: Natural Lactylates of Chlorinated Fatty Acids Isolated from the Cyanobacterium Sphaerospermopsis sp. LEGE 00249.,
J Nat Prod, 2020
Pubmed ID: 32479093

String Representations

InChiKey (Click to copy)
FVQZHQYFGGVUMB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H27ClO4/c1-3-4-5-6-9-13(16)10-7-8-11-14(17)20-12(2)15(18)19/h12-13H,3-11H2,1-2H3,(H,18,19)
SMILES (Click to copy)
C(CCCCC(Cl)CCCCCC)(=O)OC(C)C(O)=O

Other Databases

PubChem CID
156011703

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 313.15
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.71
Molar Refractivity 81.08

Admin

Created at
2nd Jun 2020
Updated at
2nd Jun 2020