Structure Database (LMSD)

Common Name
FAHFA 18:0/11O(FA 18:0)
Systematic Name
11-octadecanoyloxy-octadecanoic acid
Synonyms
  • 11-SAHSA
LM ID
LMFA07090014
Formula
C36H70O4
Exact Mass
Calculate m/z
566.52741
Sum Composition
FAHFA 36:0;O
Abbrev Chains
FAHFA 18:0/18:0;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]

String Representations

InChiKey (Click to copy)
NYMRYXUNFHXRMB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C36H70O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-21-25-29-33-36(39)40-34(30-26-22-8-6-4-2)31-27-23-19-18-20-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
SMILES (Click to copy)
C(CCCCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCCCC)=O)CCCCCCC

Other Databases

HMDB ID
HMDB0112132
PubChem CID
101527492

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
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

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Created at
-
Updated at
14th Jun 2023