Structure database (LMSD)

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LM IDLMSP01080047
Common NamePenazetidine A
Systematic Name2S-(hydroxymethyl)-4S-(12-methyloctadecyl)azetidin-3R-ol
Synonyms-
Exact Mass
369.3607 (neutral)    Calculate m/z:
FormulaC23H47NO2
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID9999186
InChIKeyMXSVVKSZJQKNBC-AVAPBHFXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H47NO2/c1-3-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-21-23(26)22(
19-25)24-21/h20-26H,3-19H2,1-2H3/t20?,21-,22-,23+/m0/s1
SMILESC(CCCC)CC(C)CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings1Aromatic Rings0Rotatable Bonds18
 van der Waals
Molecular Volume
422.68Topological Polar
Surface Area
52.49Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
2
 logP6.72Molar
Refractivity
114.54