Structure Database (LMSD)

OH O O O
Common Name
FAHFA 10:0/3O(FA 10:0)
Systematic Name
3-decanoyloxy-decanoic acid
Synonyms
LM ID
LMFA07090137
Formula
C20H38O4
Exact Mass
Calculate m/z
342.27701
Sum Composition
FAHFA 20:0;O
Abbrev Chains
FAHFA 10:0/10:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JEZSGWVQRUVKQM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O4/c1-3-5-7-9-10-12-14-16-20(23)24-18(17-19(21)22)15-13-11-8-6-4-2/h18H,3-17H2,1-2H3,(H,21,22)
SMILES (Click to copy)
C(C(O)=O)C(OC(CCCCCCCCC)=O)CCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas aeruginosa (#287)
Gammaproteobacteria (#1236)
Double bond localization in unsaturated rhamnolipid precursors 3-(3-hydroxyalkanoyloxy)alkanoic acids by liquid chromatography-mass spectrometry applying online Paternò-Büchi reaction.,
Anal Bioanal Chem, 2020
Pubmed ID: 32627084

Other Databases

PubChem CID
171120160

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 384.44
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.16
Molar Refractivity 98.63

Admin

Created at
27th Jul 2020
Updated at
14th Jun 2023