Structure Database (LMSD)

Common Name
FAHFA 18:0/12O(FA 16:0)
Systematic Name
12-octadecanoyloxy-hexadecanoic acid
Synonyms
  • 12-SAHPA
LM ID
LMFA07090047
Formula
C34H66O4
Exact Mass
Calculate m/z
538.49611
Sum Composition
FAHFA 34:0;O
Abbrev Chains
FAHFA 18:0/16:0;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)
PAPAJXFPYIPNIP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24-27-31-34(37)38-32(28-6-4-2)29-25-22-19-17-18-20-23-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
SMILES (Click to copy)
C(CCCCCCCCCC(=O)O)C(OC(CCCCCCCCCCCCCCCCC)=O)CCCC

Other Databases

HMDB ID
HMDB0112152
PubChem CID
126457350

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 626.64
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.62
Molar Refractivity 163.27

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Created at
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Updated at
14th Jun 2023