Structure Database (LMSD)

Common Name
Penazetidine A
Systematic Name
2S-(hydroxymethyl)-4S-(12-methyloctadecyl)azetidin-3R-ol
Synonyms
LM ID
LMSP01080047
Formula
C23H47NO2
Exact Mass
Calculate m/z
369.360679
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)
MXSVVKSZJQKNBC-AVAPBHFXSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C(CCCC)CC(C)CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

References

Other Databases

PubChem CID
9999186

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 422.68
Topological Polar Surface Area 52.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 2
logP 6.72
Molar Refractivity 114.54

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Created at
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Updated at
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