Structure Database (LMSD)

Common Name
FAHFA 12:0/3O(FA 10:0)
Systematic Name
3-dodecanoyloxy-decanoic acid
Synonyms
LM ID
LMFA07090142
Formula
C22H42O4
Exact Mass
Calculate m/z
370.30831
Sum Composition
FAHFA 22:0;O
Abbrev Chains
FAHFA 12:0/10:0;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)
XAXZRTFPESOIDQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-14-16-18-22(25)26-20(19-21(23)24)17-15-13-8-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
SMILES (Click to copy)
C(C(O)=O)C(OC(CCCCCCCCCCC)=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
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
171120164

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 419.04
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.94
Molar Refractivity 107.86

Admin

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