Structure Database (LMSD)

Common Name
Chlorosphaerolactylate A
Systematic Name
2S-(6,12-dichloro-dodecanoyloxy)-propanoic acid
Synonyms
LM ID
LMFA07090119
Formula
C15H26O4Cl2
Exact Mass
Calculate m/z
340.120816
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)
VVAHVWPREJBZKW-UEWDXFNNSA-N
InChi (Click to copy)
InChI=1S/C15H26Cl2O4/c1-12(15(19)20)21-14(18)10-6-5-9-13(17)8-4-2-3-7-11-16/h12-13H,2-11H2,1H3,(H,19,20)/t12-,13?/m0/s1
SMILES (Click to copy)
C(CCCCC(Cl)CCCCCCCl)(=O)O[C@@H](C)C(O)=O

Other Databases

PubChem CID
156014689

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 328.36
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 5.22
Molar Refractivity 86.62

Admin

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