Structure Database (LMSD)

Common Name
FAHFA 18:2/9O(FA 18:2)
Systematic Name
(10E,12Z)-9-(9Z,12Z-octadecadienoyloxy)-octadecadienoic acid
Synonyms
  • 9-LAHLA
LM ID
LMFA07090099
Formula
C36H62O4
Exact Mass
Calculate m/z
558.46481
Sum Composition
FAHFA 36:4;O
Abbrev Chains
FAHFA 18:2/18:2;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
Homo sapiens (#9606)
Mammalia (#40674)
Stereochemistry of Linoleic Acid Esters of Hydroxy Linoleic Acids.,
Org Lett, 2019
Pubmed ID: 31545060
Avena sativa (#4498)
Magnoliopsida (#3398)
Stereochemistry of Linoleic Acid Esters of Hydroxy Linoleic Acids.,
Org Lett, 2019
Pubmed ID: 31545060

String Representations

InChiKey (Click to copy)
FJRBSDWPOVOQKY-XIGUORJPSA-N
InChi (Click to copy)
InChI=1S/C36H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h11-12,14-15,19,22,26,30,34H,3-10,13,16-18,20-21,23-25,27-29,31-33H2,1-2H3,(H,37,38)/b12-11-,15-14-,22-19-,30-26+
SMILES (Click to copy)
C(CCCCCCC(O)=O)C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)/C=C/C=C\CCCCC

Other Databases

PubChem CID
171120175

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 650.68
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.51
Molar Refractivity 172.13

Admin

Created at
16th Apr 2020
Updated at
14th Jun 2023