Structure Database (LMSD)
Common Name
FAHFA 12:1(5Z)/3O(FA 12:0)
Systematic Name
3-(5Z-dodecenoyloxy)-dodecanoic acid
Synonyms
LM ID
LMFA07090129
Formula
Exact Mass
Calculate m/z
396.32396
Sum Composition
Abbrev Chains
FAHFA 12:1/12:0;O
Status
Active
3D model of FAHFA 12:1(5Z)/3O(FA 12:0)
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
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)
CSUCHRVLSBFBCG-OWBHPGMISA-N
InChi (Click to copy)
InChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-13-10-8-6-4-2/h12,14,22H,3-11,13,15-21H2,1-2H3,(H,25,26)/b14-12-
SMILES (Click to copy)
C(C(O)=O)C(OC(CCC/C=C\CCCCCC)=O)CCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
21
Van der Waals Molecular Volume
451.00
Topological Polar Surface Area
63.60
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
7.50
Molar Refractivity
117.00
Admin
Created at
27th Jul 2020
Updated at
14th Jun 2023