Structure Database (LMSD)

Common Name
FAHFA 14:1(7Z)1/3O(FA 12:0)
Systematic Name
3-(7Z-tetradecenoyloxy)-dodecanoic acid
Synonyms
LM ID
LMFA07090134
Formula
C26H48O4
Exact Mass
Calculate m/z
424.35526
Sum Composition
FAHFA 26:1;O
Abbrev Chains
FAHFA 14:11/12:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
KVRNNHMTWNTTSJ-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C26H48O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-15-10-8-6-4-2/h12-13,24H,3-11,14-23H2,1-2H3,(H,27,28)/b13-12-
SMILES (Click to copy)
C(C(O)=O)C(OC(CCCCC/C=C\CCCCCC)=O)CCCCCCCCC

Other Databases

PubChem CID
171120171

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 23
Van der Waals Molecular Volume 485.60
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.28
Molar Refractivity 126.24

Admin

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