Structure Database (LMSD)

N H OH OH OH
Common Name
Penaresidin A
Systematic Name
2S-((11S-hydroxy-12-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol
Synonyms
LM ID
LMSP01080045
Formula
C19H39NO3
Exact Mass
Calculate m/z
329.292994
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)
VVMSPNITCDMCDP-IQYADAHOSA-N
InChi (Click to copy)
InChI=1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/t15?,16-,17-,18-,19+/m0/s1
SMILES (Click to copy)
CCC(C)[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O

References

Other Databases

PubChem CID
42608370

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 362.27
Topological Polar Surface Area 72.72
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 3
logP 4.42
Molar Refractivity 97.97

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Updated at
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