Structure Database (LMSD)
Common Name
FAHFA 12:1(5Z)/3O(FA 10:0)
Systematic Name
3-(5Z-dodecenoyloxy)-decanoic acid
Synonyms
LM ID
LMFA07090128
Formula
Exact Mass
Calculate m/z
368.292661
Sum Composition
Abbrev Chains
FAHFA 12:1/10:0;O
Status
Curated
3D model of FAHFA 12:1(5Z)/3O(FA 10:0)
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)
UIFQRAADLSRGCS-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C22H40O4/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/h11-12,20H,3-10,13-19H2,1-2H3,(H,23,24)/b12-11-
SMILES (Click to copy)
C(C(O)=O)C(OC(CCC/C=C\CCCCCC)=O)CCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
416.40
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
6.72
Molar Refractivity
107.77
Admin
Created at
27th Jul 2020
Updated at
18th Feb 2025