In-Silico Structure Database (LMISSD)

Common Name
FAHFA 15:0/12O(FA 18:0)
Systematic Name
12-pentadecanoyloxy-octadecanoic acid
LM ID
LMFA07090082
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
524.480460
Formula
C33H64O4
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
XSUVALZHWBJLBX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C33H64O4/c1-3-5-7-9-10-11-12-13-14-19-22-26-30-33(36)37-31(27-23-8-6-4-2)28-24-20-17-15-16-18-21-25-29-32(34)35/h31H,3-30H2,1-2H3,(H,34,35)
SMILES (Click to copy)
CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O

References

Other Databases

PubChem CID
101527456
KEGG ID
HMDB ID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 609.34
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 11.23
Molar Refractivity 158.65