Structure Database (LMSD)

Common Name
Chlorosphaerolactylate B
Systematic Name
2-(12-chloro-dodecanoyloxy)-propanoic acid
Synonyms
LM ID
LMFA07090120
Formula
C15H27O4Cl
Exact Mass
Calculate m/z
306.159788
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)
SFJAMELRYCBOPH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H27ClO4/c1-13(15(18)19)20-14(17)11-9-7-5-3-2-4-6-8-10-12-16/h13H,2-12H2,1H3,(H,18,19)
SMILES (Click to copy)
C(CCCCCCCCCCCCl)(=O)OC(C)C(O)=O

Other Databases

PubChem CID
156017539

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
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