Structure Database (LMSD)

Common Name
Scorodocarpine C
Systematic Name
N-(11Z-eicosenoyl)-5-hydroxytryptamine
Synonyms
  • N-gondoyl-serotonin
LM ID
LMFA08020445
Formula
C30H48N2O2
Exact Mass
Calculate m/z
468.371578
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Scorodocarpus borneensis (#48514)
Magnoliopsida (#3398)
New tryptamine derivatives isolated from wax of green coffee beans.,
J Agric Food Chem, 1980
Pubmed ID: 7462501

String Representations

InChiKey (Click to copy)
LMFYQBKLVUTGDP-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C30H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h9-10,20-21,24-25,32-33H,2-8,11-19,22-23H2,1H3,(H,31,34)/b10-9-
SMILES (Click to copy)
C(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)CC1C2=CC(O)=CC=C2NC=1

Other Databases

PubChem CID
101159108

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 2
Aromatic Rings 2
Rotatable Bonds 20
Van der Waals Molecular Volume 504.78
Topological Polar Surface Area 65.12
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.48
Molar Refractivity 145.79

Admin

Created at
23rd Sep 2024
Updated at
23rd Sep 2024