Structure Database (LMSD)

OH OH N H
Common Name
Micropine
Systematic Name
6S-((deca-1E,3E,5E-trienyl)-2R-(hydroxymethyl)-piperidin-3R-ol
Synonyms
LM ID
LMSP01080050
Formula
C16H27NO2
Exact Mass
Calculate m/z
265.204179
Sum Composition
SPB 16:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

String Representations

InChiKey (Click to copy)
YVWVILBCUPRAIC-LKFDHHINSA-N
InChi (Click to copy)
InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-16(19)15(13-18)17-14/h5-10,14-19H,2-4,11-13H2,1H3/b6-5+,8-7+,10-9+/t14-,15-,16-/m1/s1
SMILES (Click to copy)
[C@@H]1(/C=C/C=C/C=C/CCCC)CC[C@@H](O)[C@@H](CO)N1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Microcos (#82411)
Magnoliopsida (#3398)
A major piperidine alkaloid from Microcos philippinensis,
Phytochemistry

Other Databases

CHEBI ID
187500
PubChem CID
42608372

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 293.66
Topological Polar Surface Area 52.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.46
Molar Refractivity 82.01

Admin

Created at
-
Updated at
21st Dec 2021