Structure Database (LMSD)

N H OH HO N H O
Common Name
N-(20-hydroxybehenoyl)-5-hydroxytryptamine
Systematic Name
N-(20-hydroxy-docosanoyl)-5-hydroxytryptamine
Synonyms
LM ID
LMFA08020399
Formula
C32H54N2O3
Exact Mass
Calculate m/z
514.413443
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

String Representations

InChiKey (Click to copy)
XWPKDSVRTTVLOJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C32H54N2O3/c35-25-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-32(37)33-24-23-28-27-34-31-22-21-29(36)26-30(28)31/h21-22,26-27,34-36H,1-20,23-25H2,(H,33,37)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCCCO)(=O)NCCC1C2=CC(O)=CC=C2NC=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coffea arabica (#13443)
Magnoliopsida (#3398)
New tryptamine derivatives isolated from wax of green coffee beans.,
J Agric Food Chem, 1980
Pubmed ID: 7462501

Other Databases

PubChem CID
57920711

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 2
Aromatic Rings 2
Rotatable Bonds 24
Van der Waals Molecular Volume 550.81
Topological Polar Surface Area 85.35
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 8.74
Molar Refractivity 157.02

Admin

Created at
3rd May 2022
Updated at
3rd May 2022