Structure Database (LMSD)

Common Name
6-pentadecyl salicylic acid
Systematic Name
2-hydroxy-6-pentadecylbenzoic acid
Synonyms
  • 6-PDSA
LM ID
LMPK15040002
Formula
C22H36O3
Exact Mass
Calculate m/z
348.266445
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Anacardic acids and derivatives [PK1504]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Anacardium occidentale (#171929)
Magnoliopsida (#3398)
Antibacterial agents from the cashew Anacardium occidentale (Anacardiaceae) nut shell oil,
J. Agric. Food Chem., 1991

String Representations

InChiKey (Click to copy)
ADFWQBGTDJIESE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
SMILES (Click to copy)
C1C=C(CCCCCCCCCCCCCCC)C(C(O)=O)=C(O)C=1

Other Databases

KEGG ID
C10759
HMDB ID
HMDB0029683
CHEBI ID
2696
PubChem CID
167551
Cayman ID
13144

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 1
Rotatable Bonds 15
Van der Waals Molecular Volume 381.71
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.72
Molar Refractivity 104.47

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Updated at
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