Structure Database (LMSD)

OH OH OH HO O
Common Name
8,9,16-trihydroxy palmitic acid
Systematic Name
8,9,16-trihydroxy-hexadecanoic acid
Synonyms
LM ID
LMFA01050100
Formula
C16H32O5
Exact Mass
Calculate m/z
304.224975
Sum Composition
FA 16:0;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
QYFKWJDDTDCJRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O5/c17-13-9-5-1-2-6-10-14(18)15(19)11-7-3-4-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCO)C(O)C(O)CCCCCCC(=O)O

References

Other Databases

CHEBI ID
165416
LIPIDBANK ID
DFA0366
PubChem CID
5282936

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 326.67
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.32
Molar Refractivity 83.65

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Created at
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Updated at
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