Structure Database (LMSD)
Common Name
FAHFA 12:0/3O(FA 8:0)
Systematic Name
3-dodecanoyloxy-octanoic acid
Synonyms
LM ID
LMFA07090138
Formula
Exact Mass
Calculate m/z
342.277011
Sum Composition
Abbrev Chains
FAHFA 12:0/8:0;O
Status
Curated
3D model of FAHFA 12:0/3O(FA 8:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Anal Bioanal Chem, 2020
Pubmed ID:
32627084
String Representations
InChiKey (Click to copy)
NHOYSGSOIZJSEC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O4/c1-3-5-7-8-9-10-11-12-14-16-20(23)24-18(17-19(21)22)15-13-6-4-2/h18H,3-17H2,1-2H3,(H,21,22)
SMILES (Click to copy)
C(C(O)=O)C(OC(CCCCCCCCCCC)=O)CCCCC
Other Databases
PubChem CID
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
15th Jan 2025