Structure Database (LMSD)

Common Name
Aplidiasphingosine
Systematic Name
2S-amino-5,9,13,17-tetramethyl-8E,16-octadecadiene-1,3R,14-triol
Synonyms
LM ID
LMSP01080016
Status
Active
Exact Mass
Calculate m/z
369.324294
Formula
C22H43NO3
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
ASNURABVVXFZSH-CGWCWHFRSA-N
InChi (Click to copy)
InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1
SMILES (Click to copy)
C([C@H](N)[C@H](O)CC(C)CC/C=C(\C)/CCCC(C)C(O)C/C=C(\C)/C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplidium (#201956)
Ascidiacea (#7713)
Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols.,
J Lipid Res, 2008
Pubmed ID: 18499644

Other Databases

CHEBI ID
73894
PubChem CID
42608352

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 421.25
Topological Polar Surface Area 86.71
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 3
logP 5.09
Molar Refractivity 112.94

Admin

Created at
-
Updated at
-