In-Silico Structure Database (LMISSD)

OH O O O
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
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MDLMOL SDF CSV TSV PNG
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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