Structure Database (LMSD)

Common Name
Chlorosphaerolactylate D
Systematic Name
2-(6,12,12-trichloro-dodecanoyloxy)-propanoic acid
Synonyms
LM ID
LMFA07090122
Formula
C15H25O4Cl3
Exact Mass
Calculate m/z
374.081844
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
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)
ISBIDCLRYLGPPC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H25Cl3O4/c1-11(15(20)21)22-14(19)10-6-5-8-12(16)7-3-2-4-9-13(17)18/h11-13H,2-10H2,1H3,(H,20,21)
SMILES (Click to copy)
C(CCCCC(Cl)CCCCCC(Cl)Cl)(=O)OC(C)C(O)=O

Other Databases

PubChem CID
156015038

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 343.57
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.78
Molar Refractivity 91.41

Admin

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