Structure database (LMSD)

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LM IDLMSP01080032
Common NameSpisulosine
Systematic Name1-deoxy-sphinganine
Synonyms(2S,3R)-2-aminooctadecan-3-ol; 2S-amino-octadecan-3R-ol
Exact Mass
285.3032 (neutral)    Calculate m/z:
FormulaC18H39NO
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem Compound ID (CID)9925886
InChIKeyYRYJJIXWWQLGGV-ZWKOTPCHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H
,3-16,19H2,1-2H3/t17-,18+/m0/s1
SMILESC[C@@H](N)[C@@H](O)CCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
339.75Topological Polar
Surface Area
46.25Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
1
 logP5.75Molar
Refractivity
90.99    
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