Structure Database (LMSD)

Common Name
FAHFA 15:0/21O(FA 21:0)
Systematic Name
21-(pentadecanoyloxy)heneicosanoic acid
Synonyms
  • 21-Carboxy-heneicosanyl pentadecanoate
  • WE(21:0(21COOH)/15:0)
LM ID
LMFA07090163
Formula
C36H70O4
Exact Mass
Calculate m/z
566.52741
Sum Composition
FAHFA 36:0;O
Abbrev Chains
FAHFA 15:0/21:0;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
Artabotrys hexapetalus (#225833)
Magnoliopsida (#3398)
Novel lipid constituents identified from the leaves of Artabotrys odoratissimus (R.Br),
Arab. J. Chem., 2017

String Representations

InChiKey (Click to copy)
QWGIYAJQBKFYNB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H70O4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36(39)40-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35(37)38/h2-34H2,1H3,(H,37,38)
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCC(O)=O

Other Databases

PubChem CID
134812241

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 661.24
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 12.40
Molar Refractivity 172.50

Admin

Created at
-
Updated at
14th Jun 2023